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González Research Group

González Research Group

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University of Vienna
Institute of Theoretical Chemistry
Währinger Str. 17
1090 Vienna
Austria


Publications
    776. M. L. Hupfer, R. Jacobi, P. Fischer, A. Elmanova, S. Jasmin Finkelmeyer, W. Dehaen, P. Fontaine, L. González, M Presselt
    Molecular Orientation and Structure Formation of BOPHY Chromophores in Langmuir Films: A Combined Experimental and Theoretical Study
    (submitted), (2025)

    775. S. Mausenberger, S. Polonius, S. Mai, L. González
    Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations
    (submitted), (2025)

    S. Mausenberger, S. Polonius, S. Mai, L. González
    Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations
    ChemRxiv, (2025), DOI: 10.26434/chemrxiv-2025-vj85v

    774. E. Sangiogo Gil, L. Ibele, R. Bleyer, L. González
    Velocity Rescaling in Surface Hopping Based on Atomic Contributions to Electronic Transitions
    (submitted), (2025)

    E. Sangiogo Gil, L. Ibele, R. Bleyer, L. González
    Velocity Rescaling in Surface Hopping Based on Atomic Contributions to Electronic Transitions
    ChemRxiv, (2025), DOI: 10.26434/chemrxiv-2025-gc95h

    773. L. Cigrang, B. Curchod, R. Ingle, A. Kelly, J. Mannouch, D. Accomasso, A. Alijah, M. Barbatti, W. Chebbi, N. Došlić, E. Eklund, S. Fernandez-Alberti, A. Freibert, L. González, G. Granucci, F. Hernández, J. Hernández-Rodríguez, A. Jain, J. Janos, I. Kassal, A. Kirrander, Z. Lan, H. Larsson, D. Lauvergnat, B. Le De, Y. Lee, N. Maitra, S. Min, D. Peláez, D. Picconi, Z. Qiu, U. Raucci, P. Robertson, E. Sangiogo Gil, M. Sapunar, P. Schürger, P. Sinnott, S. Tretiak, A. Tikku, P. Vindel Zandbergen, G. Worth, F. Agostini, S. Gómez, L. Ibele, A. Prlj
    Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
    (submitted), (2025)

    772. F. Bogdain, O. Kühn, S. Mai, L. González
    BSE@GW-Based Protocol for Spin-Vibronic Quantum Dynamics Using the Linear Vibronic Coupling Model. Formulation and Application to an Fe(II) Compound
    (submitted), (2025)

    771. F. Plasser, H. Lischka, R. Shepard, P. Szalay, R. Pitzer, R. Alves, A. Aquino, J. Autschbach, M. Barbatti, J. Carvalho, J. Chagas, L. González, A. Hansen, B. Jayee, M. Kertesz, F. Machado, S. Matsika, S. do Monte, S. MUKHERJEE, D. Nachtigallova, R. Nieman, V. Oliveira, M. Oppel, C. Parish, J. Pittner, L. Fonseca dos Santos, A. Scrinzi, M. Sit, R. Spada, M. Thodika, A. Vazquez-Mayagoitia, D. Valente, E. Ventura, J. Westermayr, A. Zaichenko, Z. Zhang
    COLUMBUS — an Efficient and General Program Package for Ground and Excited State Computations Including Spin-Orbit Couplings and Dynamics
    (submitted), (2025)

    770. G. Ganguly, L. González
    Resolving the Photochemical Paradox in Bimetallic Fulvalene-based Solar-thermal Storage Complexes
    (submitted), (2025)

    G. Ganguly, L. González
    Resolving the Photochemical Paradox in Bimetallic Fulvalene-based Solar-thermal Storage Complexes
    ChemRxiv, (2025), DOI: 10.26434/chemrxiv-2025-sngmz

    769. J. Haberhauer, S. Mai, L. González, C. Haettig
    Surface Hopping Simulations Reveal Deactivation Pathways of a Charge Transfer System with Planarizing and Twisting Motion
    (submitted), (2025)

    768. B. Duwal, I. Eder, L. González, S. Mai, S. Ullrich
    Tautomer aspects in the Excited-state Dynamics in 2-Thiocytosine: Intersystem Crossing in the Absence of the Thiocarbonyl Group
    (submitted), (2025)

    767. G. Iannelli, P. Spieß, R. Meyrelles, D. Kaiser, L. González, N. Maulide
    Diastereoselective Umpolung Cyclisation of Ketones Promoted by Hypervalent Iodine
    (submitted), (2025)

    766. S. Polonius, L. González, S. Mai
    Ultrafast Solvent Migration in an Iron Complex Revealed by Nonadiabatic Dynamics Simulations
    Chem. Sci., (accepted), (2025)

    S. Polonius, L. González, S. Mai
    Ultrafast Solvent Migration in an Iron Complex Revealed by Nonadiabatic Dynamics Simulations
    ChemRxiv, (2025), DOI: 10.26434/chemrxiv-2025-r2h91

    765. R. Meyrelles, B. Brutiu, B. Maryasin
    Computational Insights into the Mechanism of Lewis Acid-Catalyzed Alkene-Aldehyde Coupling
    ChemPlusChem, (accepted), (2025), DOI: 10.1002/cplu.202400751

    764. M. Tiefenbacher, B. Bachmair, C. Cheng-Giuseppe, J. Westermayr, P. Marquetand, J. Dietschreit, L. González
    Excited-state Nonadiabatic Dynamics in Explicit Solvent Using Machine Learned Interatomic Potentials
    Digital Discovery , , (2025), DOI: 10.1039/D5DD00044K

    M. Tiefenbacher, B. Bachmair, C. Cheng-Giuseppe, J. Westermayr, P. Marquetand, J. Dietschreit, L. González
    Excited-state Nonadiabatic Dynamics in Explicit Solvent Using Machine Learned Interatomic Potentials
    arXiv, (2025), DOI: 10.48550/arXiv.2501.16974

    763. B. Bachmair, J. Dietschreit, L. González
    Revisiting the Intricate Photodissociation Mechanism of Ammonia along the Minor NH + H2 Pathway
    Phys. Chem. Chem. Phys. 27, 8212-8220, (2025), DOI: 10.1039/D4CP04834B

    762. N. Sinambela, R. Jacobi, D. Sorsche, L. González, A. Pannwitz
    Photoinduced Electron Transfer Across Phospholipid Bilayers in Anaerobic and Aerobic Atmospheres
    Angew. Chem. Int. Ed. , e202423393, (2025), DOI: 10.1002/anie.202423393

    N. Sinambela, R. Jacobi, D. Sorsche, L. González, A. Pannwitz
    Lichtgetriebener Elektronentransfer durch Phospholipid-Doppelschichten in anaerober und aerober Atmosphäre
    Angew. Chem., (2025), DOI: 10.1002/ange.202423393

    761. T. Piteša, S. Mai, L. González
    Efficient Excitonic Configuration Interaction for Large-Scale Multichromophoric Systems Using the Resolution-of-Identity Approximation
    J. Phys. Chem. Lett. 16, 2800–2807, (2025), DOI: 10.1021/acs.jpclett.5c00065

    760. D. Farkhutdinova, S. Polonius, P. Karrer, S. Mai, L. González
    Parametrization of Linear Vibronic Coupling Models for Degenerate Electronic States
    J. Phys. Chem. A 129, 2655–2666, (2025), DOI: 10.1021/acs.jpca.4c07472

    759. O. J. V. Belleza, I. Saridakis, N. K. Singer, X. Westergaard, S. A. Matheu, M. Lemmerer, M. Riomet, P. A. Sánchez-Murcia, N. Kastner, S. Rukavina, Y. Xiao, K. Jäntsch, M. Niello, K. Schicker, D. Sulzer, L. González, N. Maulide, H. H. Sitte
    Fluorescent PyrAte-(S)-Citalopram Conjugates Enable Imaging of the Serotonin Transporter in Living Tissue
    Chem. Sci. 16, 6003-6013 , (2025), DOI: 10.1039/D4SC06949H

    758. R. Barrett, J. Dietschreit, J. Westermayr
    Incorporating Long-Range Interactions via the Multipole Expansion into Ground and Excited-State Molecular Simulations
    arXiv:2502.21045 [physics.comp-ph] , , (2025), DOI: 10.48550/arXiv.2502.21045

    757. S. Tippner, D. Hernández-Castillo, F. H. Schacher, L. González
    All-Atom Molecular Dynamics Simulations of Grafted Poly(N,N-dimethylaminoethyl Methacrylate) Brushes
    J. Phys. Chem. B 29, 2105–2114, (2025), DOI: 10.1021/acs.jpcb.4c07928

    756. T. Jahnke, S. Mai, S. Bhattacharyya, K. Chen, R. Boll, M. E. Castellani, S. Dold, A. Duley, U. Frühling, A. E. Green, M. Ilchen, R. Ingle, G. Kastirke, H. Van Sa Lam, F. Lever, D. Mayer, T. Mazza, T. Mullins, Y. Ovcharenko, B. Senfftleben, F. Trinter, A. Tul Noor, S. Usenko, A. S. Venkatachalam, A. Rudenko, D. Rolles, M. Meyer, H. Ibrahim, M. Gühr
    X-ray Coulomb Explosion Imaging Reveals Role of Molecular Structure in Internal Conversion
    Nature Commun. 16, 2074, (2025), DOI: 10.1038/s41467-025-57083-3

    755. A. R. Tan, J. Dietschreit*, R. Gómez-Bombarelli
    Enhanced Sampling of Robust Molecular Datasets with Uncertainty-based Collective Variables
    J. Chem. Phys. 162, 034114, (2025), DOI: 10.1063/5.0246178

    754. H. G. Gallmetzer, E. Sangiogo Gil, L. González
    Photoisomerization Dynamics of Azo-Escitalopram Using Surface Hopping and a Semiempirical Method
    J. Phys. Chem. B (Massimo Olivucci Festschrift, special issue), (ACS Editor‘s Choice) 129, 385-397, (2025), DOI: 10.1021/acs.jpcb.4c06924

    H. G. Gallmetzer, E. Sangiogo Gil, L. González
    Photoisomerization Dynamics of Azo-Escitalopram Using Surface Hopping and a Semiempirical Method
    ChemRxiv, (2024), DOI: 10.26434/chemrxiv-2024-qcb4h

    753. E. Sangiogo Gil, M. Oppel, J. Kottmann, L. González
    SHARC meets TEQUILA: Mixed Quantum-Classical Dynamics on a Quantum Computer using a Hybrid Quantum-Classical Algorithm
    Chem. Sci. 16, 596-609, (2025), DOI: 10.1039/D4SC04987J

    Cover Image:
    SHARC meets TEQUILA: Mixed Quantum-Classical Dynamics on a Quantum Computer using a Hybrid Quantum-Classical Algorithm
    Chem. Sci. 16, 596-609, (2025), DOI: 10.1039/D5SC90009C

    This article is part of the themed collection:
    2024 Chemical Science HOT Article Collection , (2024)

    E. Sangiogo Gil, M. Oppel, J. Kottmann, L. González
    SHARC meets TEQUILA: Mixed Quantum-Classical Dynamics on a Quantum Computer using a Hybrid Quantum-Classical Algorithm
    ChemRxiv, (2024), DOI: 10.26434/chemrxiv-2024-dkv5r

    752. L. M. Ibele, E. Sangiogo Gil*, E. V. Arribas, F. Agostini
    Simulations of Photoinduced Processes with the Exact Factorization: State of the Art and Perspectives.
    Phys. Chem. Chem. Phys., (accepted), (2024), DOI: 10.1039/D4CP02489C

    L. M. Ibele, E. Sangiogo Gil*, E. V. Arribas, F. Agostini
    Simulations of Photoinduced Processes with the Exact Factorization: State of the Art and Perspectives.
    ChemRxiv, (2024), DOI: 10.26434/chemrxiv-2024-n6cbn

    751. M. Lemmerer, V. Tona, D. Just, M. Vavrík, B. Maryasin, G. Di Mauro, A. B. zur Bonsen, D. Kaiser, N. Maulide
    Iodide Anion Enables a Reductive Cross-electrophile Coupling for Preparing Tertiary Amines
    Angew. Chem. Int. Ed., (in press), (2024), DOI: 10.1002/anie.202409688

    750. K. Song, R. Meyrelles, G. Pilet, B. Maryasin, M. Médebielle, J. Merad
    Dication Disulfuranes as Photoactivatable Sources of Radical Organocatalysts
    Angew. Chem. Int. Ed. , (in press), (2024), DOI: 10.1002/anie.202419751

    749. A. Preinfalk, R. Oost, M. Menger, M. Simaan, S. Lemouzy, S. Senoner, S. Shaaban, L. González, B. Maryasin, N. Maulide
    Enantioconvergent Negishi Cross-couplings of Racemic Secondary Organozinc Reagents to Access Privileged Scaffolds: a Combined Experimental and Theoretical Study
    Angew. Chem. 63, e202414868, (2024), DOI: 10.1002/anie.202414868

    748. M. Gentile, F. Talotta, J. C. Tremblay, L. González, A. Monari
    The Predominant Binding Mode of Palmatine to DNA
    J. Phys. Chem. Lett. 15, 10570–10575, (2024), DOI: 10.1021/acs.jpclett.4c02721

    M. Gentile, F. Talotta, J. C. Tremblay, L. González, A. Monari
    The Predominant Binding Mode of Palmatine to DNA
    bioRxiv, (2024), DOI: 10.1101/2024.09.17.613446

    747. M. Malagarriga, L. González
    Binding Modes of a Flexible Ruthenium Polypyridyl Complex to DNA
    Phys. Chem. Chem. Phys. 26, 27116-27130, (2024), DOI: 10.1039/D4CP02782E

    M. Malagarriga, L. González
    Binding Modes of a Flexible Ruthenium Polypyridyl Complex to DNA
    Phaidra Univie, (2024)

    746. B. Kaufman, P. Marquetand, T. Rozgonyi, T. Weinacht
    Long-lived Electronic Coherences in Molecular Wave Packets probed with Pulse-shape Spectroscopy
    Phys. Rev. A 110, 033118, (2024), DOI: 10.1103/PhysRevA.110.033118

    745. M. Romanelli*, S. Corni
    Identifying Differences between Semiclassical and Full-Quantum Descriptions of Plexcitons
    J. Phys. Chem. Lett. 15, 9326–9334, (2024), DOI: 10.1021/acs.jpclett.4c01519

    M. Romanelli*, S. Corni
    Identifying Differences Between Semi-classical and Full-quantum Descriptions of Plexcitons
    arXiv, (2024), DOI: 10.48550/ARXIV.2402.01846

    744. E. Sangiogo Gil, A. Giustini, D. Accomasso, G. Granucci
    Excitonic Approach for Nonadiabatic Dynamics: Extending Beyond the Frenkel Exciton Model
    J. Chem. Theory Comput. 20, 8437–8449, (2024), DOI: 10.1021/acs.jctc.4c00886

    E. Sangiogo Gil, A. Giustini, D. Accomasso, G. Granucci
    Excitonic Approach for Nonadiabatic Dynamics: Extending Beyond the Frenkel Exciton Model
    ChemRxiv, (2024), DOI: 10.26434/chemrxiv-2024-b5532

    743. R. Tinelli, M. Schupp, I. Klose, S. Shaaban, B. Maryasin, L. González, N. Maulide
    Diastereoselective Hydride Transfer Enables a Synthesis of Chiral 1,5-Carboxamido-Trifluoromethylcarbinols
    Chem. Sci. 15, 15751-15756 , (2024), DOI: 10.1039/D4SC05049E

    742. S. Mausenberger, C. Müller, A. Tkatchenko, P. Marquetand, L. González, J. Westermayr
    SpaiNN: Equivariant Message Passing for Excited-State Nonadiabatic Molecular Dynamics
    Chem. Sci. 15, 15880-15890, (2024), DOI: 10.1039/D4SC04164J

    741. E. Sangiogo Gil, D. Lauvergnat, F. Agostini
    Exact Factorization of the Photon-Electron-Nuclear Wavefunction: Formulation and Coupled-Trajectory Dynamics
    J. Chem. Phys. 161, 084112, (2024), DOI: 10.1063/5.0224779

    E. Sangiogo Gil, D. Lauvergnat, F. Agostini
    Exact Factorization of the Photon-Electron-Nuclear Wavefunction: Formulation and Coupled-Trajectory Dynamics
    ChemRxiv, (2024), DOI: 10.26434/chemrxiv-2024-94vbg-v2

    740. A. F. Tiefel, D. J. Grenda, C. Allacher, E. Harrer, R. J. Kutta, D. Hernández-Castillo, P. R. Narasimhamurthy, K. Zeitler, L. González, J. Rehbein, P. Nuernberger, A. Breder
    Unimolecular Net Heterolysis of Symmetric and Homopolar σ-bonds
    Nature 632, 550–556, (2024), DOI: 10.1038/s41586-024-07622-7

    739. D. Vörös, F. Proché, L. González, S. Mai
    Hydrogen Bonding to the Electron accepting Group Controls the Absorption Spectrum of a Push–pull Stilbene adsorbed on Amorphous Silica
    Commun. Phys. 7, 269, (2024), DOI: 10.1038/s42005-024-01755-x

    D. Vörös, F. Proché, L. González, S. Mai
    Hydrogen Bonding to the Electron accepting Group Controls the Absorption Spectrum of a Push–pull Stilbene adsorbed on Amorphous Silica
    Springer Nature SharedIt, (2024)

    738. S. Yang, J. Nam, J. Dietschreit*, R. Gómez-Bombarelli
    Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation
    J. Chem. Theory Comput. 20, 6559–6568, (2024), DOI: 10.1021/acs.jctc.4c00435

    737. T. Piteša, S. Polonius, L. González, S. Mai
    Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model
    J. Chem. Theory Comput. 20, 5609-5634, (2024), DOI: 10.1021/acs.jctc.4c00157

    T. Piteša, S. Polonius, L. González, S. Mai
    Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model
    Phaidra Univie, (2024)

    T. Piteša, S. Polonius, L. González, S. Mai
    Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model
    ChemRxiv, (2024), DOI: 10.26434/chemrxiv-2024-r1436

    736. M. Capone, M. Romanelli*, D. Castaldo, G. Parolin, A. Bello, G. Gil, M. Vanzan
    A Vision for the Future of Multiscale Modeling
    ACS Phys. Chem Au 4, 202–225, (2024), DOI: 10.1021/acsphyschemau.3c00080

    735. G. Ganguly, Z. Havlas, J. Michl
    Ab Initio Calculation of UV–vis Absorption of Parent Mg, Fe, Co, Ni, Cu, and Zn Metalloporphyrins
    Inorg. Chem. 63, 10127–10142, (2024), DOI: 10.1021/acs.inorgchem.3c04460

    734. S. Polonius, D. Lehrner, L. González, S. Mai
    Resolving Photoinduced Femtosecond Three-Dimensional Solute Solvent Dynamics through Surface Hopping Simulations
    J. Chem. Theory Comput. 20, 4738-4750, (2024), DOI: 10.1021/acs.jctc.4c00169

    733. M. C. Pöverlein, A. Hulm, J. Dietschreit*, J. Kussmann, C. Ochsenfeld, V. R. I. Kaila
    QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling
    J. Chem. Theory Comput. 20, 5751-5762, (2024), DOI: 10.1021/acs.jctc.4c00199

    732. R. Martín-Hernández, L. Grünewald, L. Sánchez-Tejerina, L. Plaja, E. C. Jarque, C. Hernández-García, S. Mai
    Optical Magnetic Field Enhancement using Ultrafast Azimuthally Polarized Laser Beams and Tailored Metallic Nanoantennas
    Photonics Res. 12, 1078-1092, (2024), DOI: 10.1364/PRJ.511916

    R. Martín-Hernández, L. Grünewald, L. Sánchez-Tejerina, L. Plaja, E. C. Jarque, C. Hernández-García, S. Mai
    Optical Magnetic Field Enhancement using Ultrafast Azimuthally Polarized Laser Beams and Tailored Metallic Nanoantennas
    arXiv:2401.08726 [physics.optics], (2024)

    731. N. Gillaizeau-Simonian, P. Spieß, M. Riomet, B. Maryasin, I. Klose, A. Beaton Garcia, L. Pollesböck, D. Kaldre, U. Todorovic, J. Minghua Liu, D. Kaiser, L. González, N. Maulide
    Stereodivergent Synthesis of 1,4-Dicarbonyl Compounds through Sulfonium Rearrangement: Mechanistic Investigation, Stereocontrolled Access to γ-Lactones and γ-Lactams and Total Synthesis of Paraconic Acids
    J. Am. Chem. Soc. 146, 13914-13923, (2024), DOI: 10.1021/jacs.4c01755

    730. L. González, M. Reiher, J. Rice
    Preface: Tribute to Roland Lindh, in a Lindh Feschrift
    J. Phys. Chem. 128, 3047–3048, (2024), DOI: 10.1021/acs.jpca.4c01499

    This article is part of the special issue:
    Roland Lindh Festschrift , (2024)

    729. J. Franz, M. Oelschlegel, J. P. Zobel, S. Hua, J. Borter, L. Schmid, G. Morselli, O. Wenger, D. Schwarzer, F. Meyer, L. González
    Bifurcation of Excited-state Population leads to anti-Kasha Luminescence in a Disulfide-decorated Organometallic Rhenium Photosensitizer
    J. Am. Chem. Soc. 146, 11272–11288, (2024), DOI: 10.1021/jacs.4c00548

    J. Franz, M. Oelschlegel, J. P. Zobel, S. Hua, J. Borter, L. Schmid, G. Morselli, O. Wenger, D. Schwarzer, F. Meyer, L. González
    Bifurcation of Excited-state Population leads to anti-Kasha Luminescence in a Disulfide-decorated Organometallic Rhenium Photosensitizer
    Phaidra Univie, (2024)

    728. D. Hernández-Castillo, I. Eder, L. González
    Guidelines to Calculate Non-radiative Deactivation Mechanisms of Ruthenium tris(bipyridine) Derivatives
    Coord. Chem. Rev. 510, 215819, (2024), DOI: 10.1016/j.ccr.2024.215819

    D. Hernández-Castillo, I. Eder, L. González
    Guidelines to Calculate Non-radiative Deactivation Mechanisms of Ruthenium tris(bipyridine) Derivatives
    Phaidra Univie, (2024)

    727. D. Ferro-Costas, P. A. Sánchez-Murcia, A. Fernández-Ramos
    Unraveling the Catalytic Mechanism of β-Cyclodextrin in the Vitamin D Formation
    J. Chem. Inf. Model. 64, 3865-3873, (2024), DOI: 10.1021/acs.jcim.3c02049

    726. P. S. Grant, M. Vavrík, V. Porte, R. Meyrelles, N. Maulide
    Remote Proton Elimination: C–H Activation Enabled by Distal Acidification
    Science 384, 815-820, (2024), DOI: 10.1126/science.adi8997

    725. R. Jacobi, L. González
    Resonance Energy Transfer in Orthogonally arranged Chromophores: a Question of Molecular Representation
    Phys. Chem. Chem. Phys. 26, 12299-12305, (2024), DOI: 10.1039/D4CP00420E

    R. Jacobi, L. González
    Resonance Energy Transfer in Orthogonally arranged Chromophores: a Question of Molecular Representation
    Phaidra Univie, (2024)

    724. I. Saridakis, M. Riomet, O. Belleza, G. Coussanes, N. Singer, N. Kastner, Y. Xiao, E. Smith, V. Tona, A. de la Torre, E. Lopes, P. A. Sánchez-Murcia, L. González, H. Sitte, N. Maulide
    PyrAtes: Modular Organic Salts with Large Stokes Shifts for Fluorescence Microscopy
    Angew. Chem. Int. Ed. 63, e202318127, (2024), DOI: 10.1002/anie.202318127

    I. Saridakis, M. Riomet, O. Belleza, G. Coussanes, N. Singer, N. Kastner, Y. Xiao, E. Smith, V. Tona, A. de la Torre, E. Lopes, P. A. Sánchez-Murcia, L. González, H. Sitte, N. Maulide
    PyrAtes: Modular Organic Salts with Large Stokes Shifts for Fluorescence Microscopy
    Angew. Chem. 136, e202318127, (2024), DOI: 10.1002/ange.202318127

    723. F. Calcagno, B. Maryasin, M. Garavelli, D. Avagliano, I. Rivalta
    Modeling Solvent Effects and Convergence of 31P-NMR Shielding Calculations with COBRAMM
    J. Comput. Chem. 45, 1562-1575, (2024), DOI: 10.1002/jcc.27338

    722. P. Spiess, J. Brześkiewicz, R. Meyrelles, D. Just, N. Maulide
    Deprotective Functionalization: a Direct Conversion of Nms-Amides to Carboxamides Using Carboxylic Acids
    Angew. Chem. Int. Ed. , e202318304, (2024), DOI: 10.1002/anie.202318304

    721. J. K. Szántó, J. Dietschreit*, M. Shein, A. K. Schütz, C. Ochsenfeld
    Systematic QM/MM Study for Predicting 31P NMR Chemical Shifts of Adenosine Nucleotides in Solution and Stages of ATP Hydrolysis in a Protein Environment
    J. Chem. Theory Comput. 20, 2433–2444, (2024), DOI: 10.1021/acs.jctc.3c01280

    720. R. Santagati, A. Aspuru-Guzik, R. Babbush, M. Degroote, L. González, E. Kyoseva, N. Moll, M. Oppel, R. M. Parrish, N. C. Rubin, M. Streif, C. S. Tautermann, H. Weiss, N. Wiebe, C. Utschig-Utschig
    Drug Design on Quantum Computers
    Nature Physics 20, 549–557, (2024), DOI: 10.1038/s41567-024-02411-5

    R. Santagati, A. Aspuru-Guzik, R. Babbush, M. Degroote, L. González, E. Kyoseva, N. Moll, M. Oppel, R. M. Parrish, N. C. Rubin, M. Streif, C. S. Tautermann, H. Weiss, N. Wiebe, C. Utschig-Utschig
    Drug Design on Quantum Computers
    arXiv:2301.04114 [quant-ph], (2023), DOI: 10.48550/arXiv.2301.04114

    719. S. Tippner, P. Lechner, L. González, S. Mai
    Interplay between Protonation and Jahn–Teller Effects in a Manganese Vanadium Cubane Water Oxidation Catalyst
    J. Chem. Phys 160, 084306, (2024), DOI: 10.1063/5.0189673

    718. J. Hipólito, R. Meyrelles, B. Maryasin, L. G. Alves, A. M. Martins
    Reactions of Heteroallenes with Salan-based Ti(IV) Complexes: A Joint Experimental and Computational Study
    Chem. Asian J. , e202400165, (2024), DOI: 10.1002/asia.202400165

    717. F. Joerg, J. Sutter, L. van Dam, K. Kanellopoulos, J. Hunger, C. Schröder
    Comparative Analysis of Dielectric Spectra in Protic Ionic Liquids: Experimental Findings and Computational Molecular Decomposition
    J. Mol. Liq. 396, 123834, (2024), DOI: 10.1016/j.molliq.2023.123834

    716. C. V. Coane, M. Romanelli*, G. Dall’Osto, R. Di Felice, S. Corni
    Unraveling the Mechanism of Tip-enhanced Molecular Energy Transfer
    Communications Chemistry 7, 32, (2024), DOI: 10.1038/s42004-024-01118-1

    715. M. J. Sahre, G. Falk von Rudorff, P. Marquetand, O. Anatole von Lilienfeld
    Transferability of Atomic Energies from Alchemical Decomposition
    J. Chem. Phys. 160, 054106, (2024), DOI: 10.1063/5.0187298

    714. J. Gamper, H. G. Gallmetzer*, A. K.H. Weiss, T. S. Hofer
    A General Strategy for Improving the Performance of PINNs -- Analytical Gradients and Advanced Optimizers in the NeuralSchrödinger Framework
    J. Artif. Intell. 2, 100047, (2024), DOI: 10.1016/j.aichem.2024.100047

    713. Š. Sršeň, O. Anatole von Lilienfeld, P. Slavíček
    Fast and Accurate Excited States Predictions: Machine Learning and Diabatization
    Phys. Chem. Chem. Phys. 26, 4306-4319, (2024), DOI: 10.1039/D3CP05685F

    712. C. Pieroni, E. Sangiogo Gil*, L. M. Ibele, M. Persico, G. Granucci, F. Agostini
    Investigating the Photodynamics of trans-Azobenzene with Coupled Trajectories
    J. Chem. Theory Comput. 20, 580–596, (2024), DOI: 10.1021/acs.jctc.3c00978

    711. T. Krivobokova, G. Finocchio, B. Maryasin
    Factorizing Yields in Buchwald-Hartwig Amination
    (submitted), (2023)

    T. Krivobokova, G. Finocchio, B. Maryasin
    Factorizing Yields in Buchwald-Hartwig Amination
    ChemRXiv, (2023), DOI: 10.26434/chemrxiv-2023-w1nc5

    710. R. Meyrelles, M. Schupp, B. Maryasin
    Mechanistic Study on Selenium- and Sulfur-Mediated Isomerization of Hydroxamic Acids
    Chem. - Eur. J. 29, e202302386, (2023), DOI: 10.1002/chem.202302386

    709. A. R. Tan, S. Urata, S. Goldman, J. Dietschreit*, R. Gómez-Bombarelli
    Single-model Uncertainty Quantification in Neural Network Potentials does not Consistently Outperform Model Ensembles
    npj Comp. Mat. 9, 225, (2023), DOI: 10.1038/s41524-023-01180-8

    708. L. M. Ibele, E. Sangiogo Gil*, B. F. E. Curchod, F. Agostini
    On the Nature of Geometric and Topological Phases in the Presence of Conical Intersections
    J. Phys. Chem. Lett. 14, 11625–11631, (2023), DOI: 10.1021/acs.jpclett.3c02672

    707. G. Archer, R. Meyrelles, I. Eder, N. Kovács, B. Maryasin, M. Médebielle, J. Merad
    Photoredox-Catalyzed α-C-H Monoalkylation of Symmetric Polyols in the Presence of CO2
    Angew. Chem. Int. Ed. , e202315329, (2023), DOI: 10.1002/anie.202315329

    G. Archer, R. Meyrelles, I. Eder, N. Kovács, B. Maryasin, M. Médebielle, J. Merad
    Photoredox-Catalyzed α-C-H Monoalkylation of Symmetric Polyols in the Presence of CO2
    Angew. Chem., (2023), DOI: 10.1002/ange.202315329

    706. D. Hernández-Castillo, R. E. P. Nau, M. Schmid, S. Tschierlei, S. Rau, L. González
    Multiple Triplet Metal-Centered Jahn-Teller Isomers Determine Temperature-Dependent Luminescence Lifetimes in [Ru(bpy)3]2+
    Angew. Chem. Int. Ed. 62, e202308803, (2023), DOI: 10.1002/anie.202308803

    Cover Image:
    Multiple Triplet Metal-Centered Jahn-Teller Isomers Determine Temperature-Dependent Luminescence Lifetimes in [Ru(bpy)3]2+
    Angew. Chem. Int. Ed., (2023), DOI: 10.1002/anie.202315666

    D. Hernández-Castillo, R. E. P. Nau, M. Schmid, S. Tschierlei, S. Rau, L. González
    Mehrere Triplett-Metall-zentrierte Jahn–Teller-Isomere bestimmen die temperaturabhängigen Lumineszenzlebensdauern in [Ru(bpy)3]2+
    Angew. Chem., (2023), DOI: 10.1002/ange.202308803

    705. D. Vörös, A. Angeletti, C. Franchini, S. Mai, L. González
    Adsorption of 4-(N,N-Dimethylamino)-4’-nitrostilbene on an Amorphous Silica Glass Surface
    J. Phys. Chem. C 127, 22964-22974, (2023), DOI: 10.1021/acs.jpcc.3c05552

    704. N. Singer, L. González, A. Monari
    Molecular Photoswitches Regulating the Activity of the Human Serotonin Transporter
    J. Phys. Chem. Lett. 14, 10333–10339, (2023), DOI: 10.1021/acs.jpclett.3c02655

    N. Singer, L. González, A. Monari
    Molecular Photoswitches Regulating the Activity of the Human Serotonin Transporter
    bioRxiv, (2023), DOI: 10.1101/2023.09.20.558680

    703. J. Wen, S. Mai, L. González
    Excited-State Dynamics Simulations of a Light-Driven Molecular Motor in Solution
    J. Phys. Chem. A 127, 9520–9529 , (2023), DOI: 10.1021/acs.jpca.3c05841

    702. L. González
    "Excited States and Photodynamic Simulations from Photobiology to Photomaterials" (Volume 4) in L. González (Ed.): Comprehensive Computational Chemistry
    Elsevier , ISBN 9780128219782 9, (2023)

    701. L. González
    "Introduction to the Section Excited States and Photodynamics Simulations From Photobiology to Photomaterials" in L. González (Ed.): "Comprehensive Computational Chemistry"
    Elsevier 4, 1-3, (2023), DOI: 10.1016/B978-0-12-821978-2.00152-5

    700. T. Maier, J. Wutschitz, N. Gajic, M. Hejl, K. Cseh, S. Mai, M. Jakupec, M. Galanski, B. Keppler
    Not the Usual Suspect – an Unexpected Organometallic Product during the Synthesis of a Cytotoxic Platinum(II) Complex
    Dalton Trans. 52, , (2023), DOI: 10.1039/D3DT01736B

    699. S. Polonius, O. Zhuravel, B. Bachmair, S. Mai
    LVC/MM: A Hybrid Linear Vibronic Coupling/Molecular Mechanics Model with Distributed Multipole Electrostatic Embedding for Highly Efficient Surface Hopping Dynamics in Solution
    J. Chem. Theory Comput. 19, 7171-7186, (2023), DOI: 10.1021/acs.jctc.3c00805

    698. N. Kovács, P. Zobel
    Computational Screening of Photodynamics of Transition-Metal Complexes
    Chemrxiv , , (2023), DOI: 10.26434/chemrxiv-2023-mbh7p

    697. E. Gangrskaia, V. Shumakova, A. Bellissimo, E. Kaksis, L. Grünewald, S. Mai, A. Baltuška, A. Pugžlys
    Generation of Tunable Narrowband Azimuthally Polarized Pulses for Magnetic Excitation of Eu3+ Ions
    In Conference on Lasers and Electro-Optics/Europe (CLEO/Europe 2023) and European Quantum Electronics Conference (EQEC 2023) paper cf_9_2, ISBN: 979-8-3503-4599-5, (2023)

    E. Gangrskaia, V. Shumakova, A. Bellissimo, E. Kaksis, L. Grünewald, S. Mai, A. Baltuška, A. Pugžlys
    Generation of Tunable Narrowband Azimuthally Polarized Pulses for Magnetic Excitation of Eu3+ Ions
    Phaidra Univie, (2023)

    696. R. Meyrelles, M. Schupp, B. Maryasin*
    Mechanistic Study on Selenium- and Sulfur-mediated Isomerisation of Hydroxamic Acids
    Chem. Eur. J. , e202302386, (2023), DOI: 10.1002/chem.202302386

    695. N. Singer, K. Schloegl, J. P. Zobel, M. Mihovilovic, L. González
    Singlet and Triplet Pathways Determine the Thermal Z/E Isomerization of an Arylazopyrazole-Based Photoswitch
    J. Phys. Chem. Lett. 14, 8956–8961, (2023), DOI: 10.1021/acs.jpclett.3c01785

    694. M. Stitch, D. Avagliano, D. Graczyk, I. Clark, L. González, M. Towrie, S. Quinn
    Good Vibrations Report on the DNA Quadruplex Binding of an Excited State Amplified Ruthenium Polypyridyl IR Probe
    J. Am. Chem. Soc. 145, 21344-21360, (2023), DOI: 10.1021/jacs.3c06099

    693. J. Dietschreit*, J. D. Diestler, R. Gómez-Bombarelli
    Entropy and Energy Profiles of Chemical Reactions
    J. Chem. Theory Comput. 19, 5369-5379, (2023), DOI: 10.1021/acs.jctc.3c00448

    692. J. Kuttruff, M. Romanelli*, E. Pedrueza-Villalmanzo, J. Allerbeck, J. Fregoni, V. Saavedra-Becerril, J. Andréasson, D. Brida, A. Dmitriev, S. Corni, N. Maccaferri
    Sub-picosecond Collapse of Molecular Polaritons to Pure Molecular Transition in Plasmonic Photoswitch-nanoantennas
    Nature Communications 14, 3875, (2023), DOI: 10.1038/s41467-023-39413-5

    691. D. Vörös, S. Mai
    Role of Ultrafast Internal Conversion and Intersystem Crossing in the Nonadiabatic Relaxation Dynamics of ortho-Nitrobenzaldehyde
    J. Phys. Chem. A , , (2023), DOI: 10.1021/acs.jpca.3c02899

    690. L. Grünewald, R. Martín-Hernández, E. Gangsrkaia, V. Shumakova, C. Hernández-García, S. Mai
    Particle-in-Cell Simulations of Ultrashort Optical Laser Pulses for Magnetic Field Enhancement and Electric Field Suppression
    In Conference on Lasers and Electro-Optics/Europe (CLEO/Europe 2023) and European Quantum Electronics Conference (EQEC 2023) paper eg_p_2, ISBN: 979-8-3503-4599-5, (2023)

    L. Grünewald, R. Martín-Hernández, E. Gangsrkaia, V. Shumakova, C. Hernández-García, S. Mai
    Particle-in-Cell Simulations of Ultrashort Optical Laser Pulses for Magnetic Field Enhancement and Electric Field Suppression
    Phaidra Univie, (2023)

    689. A. Nana Koya, M. Romanelli*, J. Kuttruff, N. Henriksson, A. Stefancu, G. Grinblat, A. De Andres, F. Schnur, M. Vanzan, M. Marsili, M. Rahaman, A. Viejo Rodríguez, T. Tapani, H. Lin, B. Dalga Dana, J. Lin, G. Barbillon, R. Proietti Zaccaria, D. Brida, D Jariwala, L. Veisz, E. Cortés, S. Corni, D. Garoli, N. Maccaferri
    Advances in Ultrafast Plasmonics
    Appl. Phys. Rev. 10, 021318, (2023), DOI: 10.1063/5.0134993

    688. P. Spieß, A. Sirvent, I. Tiefenbrunner, J. Sargueil, A. J. Fernandes, A. Arroyo-Bondía, R. Meyrelles, D. Just, A. Prado-Roller, S. Shaaban, D. Kaiser, N. Maulide
    Nms-sulfonamide: a New Amine Protecting Group enables Unique Stability and Selectivity
    Chem. Eur. J. 29, e202301312, (2023), DOI: 10.1002/chem.202301312

    687. M. Romanelli*, R. Roberto Riso, T. S. Haugland, E. Ronca, S. Corni, H. Koch
    Effective Single-Mode Methodology for Strongly Coupled Multimode Molecular-Plasmon Nanosystems
    Nano Lett. 21, 4938–4946, (2023), DOI: 10.1021/acs.nanolett.3c00735

    686. G. Li Manni, I. F. Galván, A. Alavi, F. Aleotti, F. Aquilante, J. Autschbach, D. Avagliano, A. Baiardi, J. J. Bao, S. Battaglia, L. Birnoschi, A. Blanco-González, S. I. Bokarev, R. Broer, R. Cacciari, P. B. Calio, R. K. Carlson, R. Carvalho Couto, L. Cerdán, L. F. Chibotaru, N. F. Chilton, J. R. Church, I. Conti, S. Coriani, J. Cuéllar-Zuquin, R. E. Daoud, N. Dattani, P. Decleva, C. de Graaf, M. G. Delcey, L. De Vico, W. Dobrautz, S. S. Dong, R. Feng, N. Ferré, M. Filatov(Gulak), L. Gagliardi, M. Garavelli, L. González, Y. Guan, M. Guo, M. R. Hennefarth, M. R. Hermes, C. E. Hoyer, M. Huix-Rotllant, V. K. Jaiswal, A. Kaiser, D. S. Kaliakin , M. Khamesian, D. S. King, V. Kochetov, M. Krośnicki, A. A. Kumaar, E. D. Larsson, S. Lehtola, M.-B. Lepetit, H. Lischka, P. López Ríos, M. Lundberg, D. Ma, S. Mai, P. Marquetand , I. C. D. Merritt, F. Montorsi, M. Mörchen, A. Nenov, V. H. A. Nguyen, Y. Nishimoto, M. S. Oakley, M. Olivucci, M. Oppel, D. Padula, R. Pandharkar, Q. M. Phung, F. Plasser, G. Raggi, E. Rebolini, M. Reiher, I. Rivalta, D. Roca-Sanjuán, T. Romig, A. A. Safari, A. Sánchez-Mansilla, A. M. Sand, I. Schapiro, T. R. Scott, J. Segarra-Martí, F. Segatta, D.-C. Sergentu, P. Sharma, R. Shepard, Y. Shu, J. K. Staab, T. P. Straatsma, L. K. Sørensen, B. N. C. Tenorio, D. G. Truhlar, L. Ungur, M. Vacher, V. Veryazov, T. A. Voss, O. Weser, D. Wu, X. Yang, D. Yarkony, C. Zhou, J. P. Zobel, R. Lindh
    The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
    J. Chem. Theory Comput. 19, 6933-6991, (2023), DOI: 10.1021/acs.jctc.3c00182

    G. Li Manni, I. F. Galván, A. Alavi, F. Aleotti, F. Aquilante, J. Autschbach, D. Avagliano, A. Baiardi, J. J. Bao, S. Battaglia, L. Birnoschi, A. Blanco-González, S. I. Bokarev, R. Broer, R. Cacciari, P. B. Calio, R. K. Carlson, R. Carvalho Couto, L. Cerdán, L. F. Chibotaru, N. F. Chilton, J. R. Church, I. Conti, S. Coriani, J. Cuéllar-Zuquin, R. E. Daoud, N. Dattani, P. Decleva, C. de Graaf, M. G. Delcey, L. De Vico, W. Dobrautz, S. S. Dong, R. Feng, N. Ferré, M. Filatov(Gulak), L. Gagliardi, M. Garavelli, L. González, Y. Guan, M. Guo, M. R. Hennefarth, M. R. Hermes, C. E. Hoyer, M. Huix-Rotllant, V. K. Jaiswal, A. Kaiser, D. S. Kaliakin , M. Khamesian, D. S. King, V. Kochetov, M. Krośnicki, A. A. Kumaar, E. D. Larsson, S. Lehtola, M.-B. Lepetit, H. Lischka, P. López Ríos, M. Lundberg, D. Ma, S. Mai, P. Marquetand , I. C. D. Merritt, F. Montorsi, M. Mörchen, A. Nenov, V. H. A. Nguyen, Y. Nishimoto, M. S. Oakley, M. Olivucci, M. Oppel, D. Padula, R. Pandharkar, Q. M. Phung, F. Plasser, G. Raggi, E. Rebolini, M. Reiher, I. Rivalta, D. Roca-Sanjuán, T. Romig, A. A. Safari, A. Sánchez-Mansilla, A. M. Sand, I. Schapiro, T. R. Scott, J. Segarra-Martí, F. Segatta, D.-C. Sergentu, P. Sharma, R. Shepard, Y. Shu, J. K. Staab, T. P. Straatsma, L. K. Sørensen, B. N. C. Tenorio, D. G. Truhlar, L. Ungur, M. Vacher, V. Veryazov, T. A. Voss, O. Weser, D. Wu, X. Yang, D. Yarkony, C. Zhou, J. P. Zobel, R. Lindh
    The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
    ChemRxiv, (2023), DOI: 10.26434/chemrxiv-2023-b7f0j

    685. M. Šípka, J. Dietschreit*, L. Grajciar, R. Gómez-Bombarelli
    Differentiable Simulations for Enhanced Sampling of Rare Events
    Proc. 40th Int. Conf. ML PMLR , 202:31990-32007, (2023)

    684. S. Gómez, N. Singer, L. González, G. Worth
    Do We need Delocalised Wavefunctions for the Excited State Dynamics of 1,1-Difluoroethylene?
    Can. J. Chem. 101, 578, (2023), DOI: 10.1139/cjc-2022-0267

    This article is part of the special issue:
    12th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2020) , (2023)

    683. M. Feng, A. J. Fernandes, R. Meyrelles, N. Maulide
    Direct Enantioselective α-Amination of Amides Guided by DFT Prediction of E/Z Selectivity in a Sulfonium Intermediate
    Chem , , (2023), DOI: 10.1016/j.chempr.2023.03.002

    682. M. J. Sahre, G. Falk von Rudorff, O. Anatole von Lilienfeld
    Quantum Alchemy Based Bonding Trends and Their Link to Hammett’s Equation and Pauling’s Electronegativity Model
    J. Am. Chem. Soc. 145, 5899–5908, (2023), DOI: 10.1021/jacs.2c13393

    681. M. M. Reiner, B. Bachmair, M. Tiefenbacher, S. Mai, L. González, P. Marquetand, C. Dellago
    Nonadiabatic Forward Flux Sampling for Excited-State Rare Events
    J. Chem. Theory Comput. 19, 1657–1671, (2023), DOI: 10.1021/acs.jctc.2c01088

    M. M. Reiner, B. Bachmair, M. Tiefenbacher, S. Mai, L. González, P. Marquetand, C. Dellago
    Nonadiabatic Forward Flux Sampling for Excited-State Rare Events
    arXiv:2208.00686 [physics.chem-ph], (2022), DOI: 10.48550/arXiv.2208.00686

    680. P. S. Grant, R. Meyrelles, O. Gajsek, G. Niederacher, B. Maryasin, N. Maulide
    Biomimetic Cationic Cyclopropanation Enables an Efficient Chemoenzymatic Synthesis of 6,8-Cycloeudesmanes
    J. Am. Chem. Soc. 145, 5855–5863, (2023), DOI: 10.1021/jacs.2c13116

    679. D. Vörös, S. Mai
    Excited State of Ortho-Nitrobenzaldehyde as a Challenging Case for Single- and Multi-Reference Electronic Structure Theory
    J. Comput. Chem. 44, 1381-1394, (2023), DOI: 10.1002/jcc.27093

    678. L. Schwiedrzik, T. Rajkovic, L. González
    Regeneration and Degradation in a Biomimetic Polyoxometalate Water Oxidation Catalyst
    ACS Catalysis 13 , 3007–3019, (2023), DOI: 10.1021/acscatal.2c06301

    677. J. P. Zobel, A. Wernbacher, L. González
    Efficient Reverse Intersystem Crossing in Carbene-Copper-Amide TADF Emitters via an Intermediate Triplet State
    Angew. Chem. Int. Ed. 62, e202217620, (2023), DOI: 10.1002/anie.202217620

    J. P. Zobel, A. Wernbacher, L. González
    Efficient Reverse Intersystem Crossing in Carbene-Copper-Amide TADF Emitters via an Intermediate Triplet State
    Angew. Chem. , (2023), DOI: 10.1002/ange.202217620

    676. J. P. Zobel, H. Radatz, L. González
    Photodynamics of the Molecular Ruby [Cr(ddpd)2]3+
    Molecules 28, 1668, (2023), DOI: 10.3390/molecules28041668

    This article is part of the special issue:
    Photochemistry and Photophysics of Metal Complexes, (2022)

    675. W. Wang, Z. Wu, J. Dietschreit*, R. Gómez-Bombarelli
    Learning Pair Potentials using Differentiable Simulations
    J. Chem. Phys. 158, 044113, (2023), DOI: 10.1063/5.0126475

    674. J. P. Zobel, A. Kruse, O. Baig, S. Lochbrunner, S. I. Bokarev, O. Kühn, L. González, O. S. Bokareva,
    Can Range-Separated Functionals be Optimally Tuned to Predict Spectra and Excited State Dynamics in Photoactive Iron Complexes?
    Chem. Sci. 14, 1491-1502 , (2023), DOI: 10.1039/D2SC05839A

    O. Bokareva, J. P. Zobel, A. Kruse, O. Baig, S. Lochbrunner, L. González, O. Kühn, S. Bokarev,
    Can Range-Separated Functionals be Optimally Tuned to Predict Spectra and Excited State Dynamics in Photoactive Iron Complexes?
    ChemRxiv, (2021), DOI: 10.26434/chemrxiv-2022-1wjbt

    673. J. E. Alfonso-Ramos, R. Van Lommel, D. Hernández-Castillo, F. De Proft, R. Gonzáles-Alemán, E. V. Van der Eycken, G. M. Ojeda-Carralero
    Origins of the Reactivity in 1,3-Dipolar Cycloadditions of Acyl Isocyanide Ylides
    Eur. J. Org. Chem. 26, e202201028, (2023), DOI: 10.1002/ejoc.202201028

    672. N. Sinambela, R. Jacobi, D. Hernández-Castillo, E. Hofmeister, N. Hagmeyer, B. Dietzek-Ivanšić, L. González, A. Pannwitz
    Alignment and Photooxidation Dynamics of a Perylene Diimide Chromophore in Lipid Bilayers
    Mol. Syst. Des. Eng. 8, 842-852 , (2023), DOI: 10.1039/D2ME00243D

    671. B. Bachmair, M. M. Reiner, M. Tiefenbacher, P. Marquetand
    Recent Advances in Machine Learning for Electronic Excited State Molecular Dynamics Simulations
    SPR Chemical Modelling 17, 178-200, (2023), DOI: 10.1039/9781839169342

    670. J. Westermayr, P. O. Dral, P. Marquetand
    Focus on Learning Excited-state Properties in General
    Learning Excited-state Properties. In Quantum Chemistry in the Age of Machine Learning. Chapter 20 , 467-488, (2023), DOI: 10.1016/B978-0-323-90049-2.00004-4

    669. M. Franceschini, M. Crosta, R. Ferreira, D. Poletto, N. Demitri, J. P. Zobel, L. González, D. Bonifazi
    Peri-Acenoacene Ribbons with Zig-Zag BN-Doped Peripheries
    J. Am. Chem. Soc. 144, 21470–21484, (2022), DOI: 10.1021/jacs.2c06803

    668. K. Cseh, H. Geisler, K. Stanojkovska, J. Westermayr, P. Brunmayr, D. Wenisch, N. Gajic, M. Hejl, M. Schaier, G. Koellensperger, M. Jakupec, P. Marquetand, W. Kandioller
    Arene Variation of Highly Cytotoxic Tridentate Naphthoquinone-Based Ruthenium (II) Complexes and In-Depth In Vitro Studies
    Pharmaceutics 14, 2466, (2022), DOI: 10.3390/pharmaceutics14112466

    667. P. Marquetand
    Recent Progress in Electro- and Photocatalyst Discovery with Machine Learning
    Chem. Rev. 122, 15996–15997, (2022), DOI: 10.1021/acs.chemrev.2c00703

    666. L. Gerard, M. Scherbela, P. Marquetand, P. Grohs
    Gold-Standard Solutions to the Schrödinger Equation using Deep Learning: How much Physics do we need?
    Adv. Neural Inf. Process. Syt. (NeurIPS) 35, , (2022)

    L. Gerard, M. Scherbela, P. Marquetand, P. Grohs
    Gold-Standard Solutions to the Schrödinger Equation using Deep Learning: How much Physics do we need?
    arXiv:2205.09438, (2022), DOI: 10.48550/arXiv.2205.09438

    665. P. Marquetand
    Trendbericht Theoretische Chemie 2022: Maschinelles Lernen für elektronisch angeregte Zustände
    Nachr. Chem. 70, 56-58, (2022), DOI: 10.1002/nadc.20224126281

    664. A. Šrut, S. Mai, I. V. Sazanovich, J. Heyda, A. Vlček, L. González, S. Záliš
    Nonadiabatic Excited-State Dynamics of ReCl(CO)3(bpy) in two Different Solvents
    Phys. Chem. Chem. Phys. 24, 25864-25877, (2022), DOI: 10.1039/D2CP02981B

    663. E. Sangiogo Gil*, M. Persico, G. Granucci
    Frenkel Exciton Photodynamics of Self-assembled Monolayers of Azobiphenyls
    J. Chem. Phys. 157, 161101, (2022), DOI: 10.1063/5.0122109

    662. R. Jacobi, D. Hernández-Castillo, N. Sinambela, J. Boesking, A. Pannwitz, L. González
    Computation of Förster Resonance Energy Transfer in Lipid Bilayer Membranes
    J. Phys. Chem. A. 126, 8070–8081, (2022), DOI: 10.1021/acs.jpca.2c04524

    661. M. Feng, R. Tinelli, R. Meyrelles, L. González, B. Maryasin, N. Maulide
    Direct Synthesis of α-Amino Acid Derivatives via Hydrative Amination of Alkynes
    Angew. Chem. Int. Ed. 62, e202212399, (2022), DOI: 10.1002/anie.202212399

    660. H. Laqua, J. Dietschreit*, J. Kussman, C. Ochsenfeld
    Accelerating Hybrid Density Functional Theory Molecular Dynamic Simulations by Seminumerical Integration, Resolution- of-the-Identity Approximation, and Graphics Processing Units
    J. Chem. Theory Comput. 18, 6010-6020, (2022), DOI: 10.1021/acs.jctc.2c00509

    659. C. Glas, E. Neydenova, S. Lechner, N. Wössner, L. Yang, J. Dietschreit*, H. Sun, M. Jung, B. Kuster, C. Ochsenfeld, F. Bracher
    Development of Hetero-triaryls as a new Chemotype for Subtype-selective and Potent Sirt5 Inhibition
    Eur. J. Med. Chem. 240, 114594, (2022), DOI: 10.1016/j.ejmech.2022.114594

    658. M. Barbatti, M. Bondanza, R. Crespo-Otero, B. Demoulin, P. O. Dral, G. Granucci, F. Kossoski, H. Lischka, B. Mennucci, S. Mukherjee, M. Pederzoli, M. Persico, M. Pinheiro Jr, J. Pittner, F. Plasser, E. Sangiogo Gil*, L. Stojanovic
    Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles
    J. Chem. Theory Comput. 18, 6851–6865, (2022), DOI: 10.1021/acs.jctc.2c00804

    657. G. Huang, R. Guillot, C. Kouklovsky, B. Maryasin, A. de la Torre
    Diastereo- and Enantioselective Inverse-Electron-Demand Diels–Alder Cycloaddition between 2-Pyrones and Acyclic Enol Ethers
    Angew. Chem. Int. Ed. 61, e202208185, (2022), DOI: 10.1002/anie.202208185

    G. Huang, R. Guillot, C. Kouklovsky, B. Maryasin, A. de la Torre
    Diastereo- and Enantioselective Inverse-Electron-Demand Diels–Alder Cycloaddition between 2-Pyrones and Acyclic Enol Ethers
    Ang. Chem. 134, e202208185, (2022), DOI: 10.1002/ange.202208185

    656. J. Dietschreit*, D. J. Diestler, A. Hulm, C. Ochsenfeld, R. Gómez-Bombarelli
    From Free-Energy Profiles to Activation Free Energies
    J. Chem. Phys. 157, 084113, (2022), DOI: 10.1063/5.0102075

    655. M. Oelschlegel, S. Hua, L. Schmid, P. Marquetand, A. Bäck, J. Borter, J. Lücken, S. Dechert, O. Wenger, I. Siewert, D. Schwarzer, L. González, F. Meyer
    Luminescent Iridium Complex with a Sulfurated Bipyridine Ligand: PCET Thermochemistry of the Disulfide Unit and Photophysical Properties
    Inorg. Chem. 61, 13944–13955, (2022), DOI: 10.1021/acs.inorgchem.2c01930

    654. J. Kruse, M. Langer, I. Romanenko, I. Trentin, D. Hernández-Castillo, L. González, F. H. Schacher, C. Streb
    Polyoxometalate-Soft Matter Composite Materials: Design Strategies, Applications and Future Directions
    Adv. Funct. Mater. 32, 2208428, (2022), DOI: 10.1002/adfm.202208428

    653. B. Kaufman, P. Marquetand, T. Weinacht, T. Rozgonyi
    Numerical Calculations of Multiphoton Molecular Absorption
    Phys. Rev. A. 106, 013111, (2022), DOI: 10.1103/PhysRevA.106.013111

    652. M. Feng, I. Mosiagin, D. Kaiser, B. Maryasin, N. Maulide
    Deployment of Sulfinimines in Charge-Accelerated Sulfonium Rearrangement Enables a Surrogate Asymmetric Mannich Reaction
    J. Am. Chem. Soc. 144, 13044–13049, (2022), DOI: 10.1021/jacs.2c05368

    651. D. B. Zederkof, K. B. Møller, M. M. Nielsen, K. Haldrup, L. González, S. Mai
    Resolving Femtosecond Solvent Reorganization Dynamics in an Iron Complex by Nonadiabatic Dynamics Simulations
    J. Am. Chem. Soc. 144, 12861-12873, (2022), DOI: 10.1021/jacs.2c04505

    650. J. Merad, P. Grant, T. Stopka, J. Sabbatani, R. Meyrelles, A. Preinfalk, J. Matyasovsky, B. Maryasin, L. González, N. Maulide
    Direct Stereodivergent Olefination of Carbonyl Compounds with Sulfur Ylides
    J. Am. Chem. Soc. 144, 12536–12543, (2022), DOI: 10.1021/jacs.2c05637

    649. D. Valverde, S. Mai, S. Canuto, A. C. Borin, L. González
    Ultrafast Intersystem Crossing Dynamics of 6-Selenoguanine in Water
    J. Am. Chem. Soc. Au. 2, 1699–1711, (2022), DOI: 10.1021/jacsau.2c00250

    648. A. Hulm, J. Dietschreit*, C. Ochsenfeld
    Statistically Optimal Analysis of the Extended-system Adaptive Biasing Force (eABF) Method
    J. Chem. Phys. 157, 024110, (2022), DOI: 10.1063/5.0095554

    647. J. Westermayr, M. Gastegger, D. Vörös, L. Panzenböck, F. Jörg, L. González, P. Marquetand
    Deep Learning Study of Tyrosine Reveals that Roaming can Lead to Photodamage
    Nat. Chem. 14 , 914–919, (2022), DOI: 10.1038/s41557-022-00950-z

    646. A. Kędziorski, J. P. Zobel, M. Krośnicki, J. Koperski
    Rydberg states of ZnAr complex
    Mol. Phys. 120, e2073282, (2022), DOI: 10.1080/00268976.2022.2073282

    645. N. Singer, P. A. Sánchez-Murcia, M. Ernst, L. González
    Unravelling the Turn-on Fluorescence Mechanism of a Fluorescein-based Probe in GABAA Receptors
    Angew. Chem. Int. Ed. 61, e202205198, (2022), DOI: 10.1002/anie.202205198

    N. Singer, P. A. Sánchez-Murcia, M. Ernst, L. González
    Cover Feature: Unravelling the Turn-on Fluorescence Mechanism of a Fluorescein-based Probe in GABAA Receptors
    Angew. Chem. Int. Ed. 61, 202207937, (2022), DOI: 10.1002/anie.202207937

    N. Singer, P. A. Sánchez-Murcia, M. Ernst, L. González
    Unravelling the Turn-on Fluorescence Mechanism of a Fluorescein-based Probe in GABAA Receptors
    Angew. Chem. 134, e202205198, (2022), DOI: 10.1002/ange.202205198

    644. B. Lier, P. Poliak, P. Marquetand, J. Westermayr, C. Oostenbrink
    BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network/Molecular Mechanics Simulations
    J. Chem. Phys. 13, 3812–3818, (2022), DOI: 10.1021/acs.jpclett.2c00654

    B. Lier, P. Poliak, P. Marquetand, J. Westermayr, C. Oostenbrink
    BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network/Molecular Mechanics Simulations
    arXiv:2112.11395 [physics.chem-ph], (2021), DOI: 10.48550/arXiv.2112.11395

    643. R. Jacobi, F. Joerg, O. Steinhauser, C. Schröder
    Emulating Proton Transfer Reactions in the Pseudo-Protic Ionic Liquid 1-Methylimidazolium Acetate
    Phys. Chem. Chem. Phys. 24, 9277-9285 , (2022), DOI: 10.1039/D2CP00643J

    642. D. Avagliano, E. Lorini, L. González
    Sampling Effects in QM/MM Trajectory Surface Hopping Nonadiabatic Dynamics
    Phil. Trans. R. Soc. A 380, 20200381, (2022), DOI: 10.1098/rsta.2020.0381

    641. A. Bande, L. González, T. Klamroth and J. C. Tremblay
    Preface, Special Issue: Theoretical chemistry and quantum dynamics at interfaces: Celebrating the career of Peter Saalfrank on the occasion of his 60th birthday
    Chem. Phys. 558, 111509, (2022), DOI: 10.1016/j.chemphys.2022.111509

    640. J. Dietschreit*, D. J. Diestler, C. Ochsenfeld
    How to Obtain Reaction Free Energies from Eree-energy Profiles
    J. Chem. Phys. 156, 114105, (2022), DOI: 10.1063/5.0083423

    639. J. Dietschreit*, B. von der Esch, C. Ochsenfeld
    Exponential Averaging versus Umbrella Sampling for Computing the QM/MM Free Energy Barrier of the Initial Step of the Desuccinylation Reaction Catalyzed by Sirtuin 5
    Phys. Chem. Chem. Phys. 24, 7723-7731, (2022), DOI: 10.1039/D1CP05007A

    638. J. Wen, M. Zhu, L. González
    Solvation Effects on the Thermal Helix Inversion of Molecular Motors from QM/MM Calculations
    Chemistry 4(1), 185-195, (2022), DOI: 10.3390/chemistry4010016

    637. E. D. Larsson, J. P. Zobel, V. Veryazov
    Benchmarking ANO-R Basis Set for Multiconfigurational Calculations
    Electron. Struct. 4, 014009, (2022), DOI: 10.1088/2516-1075/ac54c4

    636. H. G. Gallmetzer*, T. S. Hofer
    Probing the Range of Applicability of Structure- and Energy-adjusted QM/MM Link Bonds II: Optimized Link Bond Parameters for Density Functional Tight Binding Approaches
    J. Comput. Chem. 43, 746-756, (2022), DOI: 10.1002/jcc.26830

    635. M. Heindl, L. González
    Taming Disulfide Bonds with Laser Fields. Nonadiabatic Surface-Hopping Simulations in a Ruthenium Complex
    J. Phys. Chem. Lett. 13, 1894-1900, (2022), DOI: 10.1021/acs.jpclett.1c04143

    634. M. Oppel, L. González
    GÖCH-Arbeitsgruppen stellen sich vor: AG ,,Computational Chemistry"
    Nach. Chem. 70, 82-83, (2022), DOI: 10.1002/nadc.20224122720

    633. A. Carone, P. Mariani, A. Désert, M. Romanelli*, J. Marcheselli, M. Garavelli, S. Corni, I. Rivalta, S. Parola
    Insight on Chirality Encoding from Small Thiolated Molecule to Plasmonic Au@Ag and Au@Au Nanoparticles
    ACS Nano 16, 1089–1101, (2022), DOI: 10.1021/acs.nanolett.3c00735

    632. M. Lunzer, B. Maryasin, T. Zandrini, S. Baudis, A. Ovsianikov, R. Liska
    A Disulfide-Based Linker for Thiol-Norbornene Conjugation: Formation and Cleavage of Hydrogels by the use of Light
    J. Am. Chem. Soc. 13, 1158-1168, (2022), DOI: 10.1039/D1PY00914A

    631. M. Oppel
    Wie die Universität Wien High Performance Computing in der theoretischen Chemie nutzt
    HPE Tech Talk Austria, Germany, Switzerland , , (2022)

    630. M. Lemmerer, M. Riomet, R. Meyrelles, B. Maryasin, L. González, N. Maulide
    HFIP Mediates a Direct C-C Coupling Between Michael Acceptors and Eschenmoser's Salt
    Angew. Chem. Int. Ed. 61, e202109933, (2022), DOI: 10.1002/anie.202109933

    M. Lemmerer, M. Riomet, R. Meyrelles, B. Maryasin, L. González, N. Maulide
    HFIP vermittelt eine direkte C-C-Kupplung zwischen Michael-Akzeptoren und Eschenmosersalz
    Angew. Chem. 61, e202109933, (2022), DOI: 10.1002/ange.202109933

    629. J. Fletcher-Charles, R. Ferreira, M. Abraham, D. Romito, M. Oppel, L. González, D. Bonifazi
    Oxygen-Doped PAH Electrochromes: Difurano, Dipyrano and Furano-Pyrano Containing Naphthalene-Cored Molecules
    Eur. J. Org. Chem. 2022, e202101166, (2022), DOI: 10.1002/ejoc.202101166

    J. Fletcher-Charles, R. Ferreira, M. Abraham, D. Romito, M. Oppel, L. González, D. Bonifazi
    Cover Feature: Oxygen-Doped PAH Electrochromes: Difurano, Dipyrano and Furano-Pyrano Containing Naphthalene-Cored Molecules
    Eur. J. Org. Chem. 2022, e202101553, (2022), DOI: 10.1002/ejoc.202101553

    628. N. K. Singer, M. Tiefenbacher, G. Ecker (and all other MolTag Students)
    Celebration of 10 years of MolTag
    MolTag Doctoral Program (Youtube) , , (2022)

    627. R. Meyrelles, Y. Fetisleam, B. Maryasin
    Computational Investigation of the Aza-Cope Rearrangement Leading to Angularly Substituted 1-Azabicyclic Rings
    Synlett , , (2022), DOI: 10.1055/a-1946-6578

    626. Y. Fujimura, A. Bandrauk and L. González
    Preface, Special Issue: Electronic and Nuclear Quantum Dynamics of Molecules in Intense Laser Fields
    Front. Chem. , , (2022), DOI: 10.3389/978-2-8325-2211-0

    625. R. González-Alemán, D. Platero-Rochart, D. Hernández-Castillo, E. W. Hernández-Rodríguez, J. Caballero, F. Leclerc, L. Montero-Cabrera
    BitQT: A Graph-Based Approach to the Quality Threshold Clustering of Molecular Dynamics
    J. Bioinform., (accepted), (2021), DOI: 10.1093/bioinformatics/btab595

    624. M. Romanelli*, G. Dall’Osto, S. Corni
    Role of Metal-nanostructure Features on Tip-enhanced Photoluminescence of Single Molecules
    J. Chem. Phys. 155, 214304, (2021), DOI: 10.1063/5.0066758

    623. L. Freitag, A. Baiardi, S. Knecht, L. González
    Simplified State Interaction for Matrix Product State Wave Functions
    J. Chem. Theor. Comput. 17, 7477-7485, (2021), DOI: 10.1021/acs.jctc.1c00674

    L. Freitag, A. Baiardi, S. Knecht, L. González
    A Simplified State Interaction for Matrix Product State Wave Functions
    ChemRxiv, (2021), DOI: 10.33774/chemrxiv-2021-brv78

    622. E. Sangiogo Gil*, G. Granucci, M. Persico
    Surface Hopping Dynamics with the Frenkel Exciton Model in a Semiempirical Framework
    J. Chem. Theory Comput. 17, 7373–7383, (2021), DOI: 10.1021/acs.jctc.1c00942

    621. P. Kabaciński, M. Romanelli*, E. Ponkkonen, V. Kumar Jaiswal, T. Carell, M. Garavelli, G. Cerullo, I. Conti
    Unified Description of Ultrafast Excited State Decay Processes in Epigenetic Deoxycytidine Derivatives
    J. Phys. Chem. Lett. 12, 11070–11077, (2021), DOI: 10.1021/acs.jpclett.1c02909

    620. S. Amthor, D. Hernández-Castillo, B. Maryasin, P. Seeber, A. K. Mengele, S. Gräfe, L. González, S. Rau
    Strong Ligand Stabilization Based on π–Extension in a Series of Ruthenium Terpyridine Water Oxidation Catalyst
    Chem. Eur. J. 27, 16871-16878, (2021), DOI: 10.1002/chem.202102905

    Cover Image:
    Strong Ligand Stabilization Based on π–Extension in a Series of Ruthenium Terpyridine Water Oxidation Catalyst
    Chem. Eur. J. 27, 16802-16802, (2021), DOI: 10.1002/chem.202104069

    619. L. Schwiedrzik, V. Brieskorn, L. González
    Flexibility Enhances Reactivity: Redox Isomerism and Jahn-Teller Effects in a Bioinspired Mn4O4 Cubane Water Oxidation Catalyst
    ACS Catalysis 11, 13320-13329, (2021), DOI: 10.1021/acscatal.1c03566

    618. S. Mai, M. Holzer, A. Andreeva, L. González
    Jahn-Teller Effects in a Vanadate-Stabilized Manganese-Oxo Cubane Water Oxidation Catalyst
    Chem. Eur. J. 27, 17066-17077 , (2021), DOI: 10.1002/chem.202102539

    S. Mai, M. Holzer, A. Andreeva, L. González
    Jahn-Teller Effects in a Vanadate-Stabilized Manganese-Oxo Cubane Water Oxidation Catalyst
    ChemRxiv, (2021), DOI: 10.33774/chemrxiv-2021-1dv37

    617. L. Freitag, L. Lindenbauer, M. Oppel, L. González
    A Density Matrix Renormalization Group Study of the Low-Lying Excited States of a Molybdenum Carbonyl-Nitrosyl Complex
    Chem. Phys. Chem. 22, 2371-2377, (2021), DOI: 10.1002/cphc.202100549

    616. J. P. Zobel, M. Heindl, F. Plasser, S. Mai, L. González
    Surface Hopping Dynamics on Vibronic Coupling Models
    Acc. Chem. Res. 54, 3760-3771, (2021), DOI: 10.1021/acs.accounts.1c00485

    615. N. Gessner, A. Bäck, J. Knorr, Ch. Nagel, P. Marquetand, U. Schatzschneider, L. González, P. Nuernberger
    Ultrafast Photochemistry of a Molybdenum Carbonyl-Nitrosyl Complex with a Triazacyclononane Coligand
    Phys. Chem. Chem. Phys. 23, 24187-24199, (2021), DOI: 10.1039/D1CP03514B

    614. S. Mai, S. Klingler, I. Trentin, J. Kund, M. Holzer, A. Andreeva, R. Stach, Ch. Kranz, C. Streb. B. Mizaikoff, L. González
    Spectral Signatures of Oxidation States in Manganese-Oxo Cubane Water Oxidation Catalyst
    Chem. Eur. J. 27, 17078-17086, (2021), DOI: 10.1002/chem.202102583

    613. G. Cardenas, I. Trentin, L. Schwiedrzik, D. Hernández-Castillo, G. A. Lowe, J. Kund, C. Kranz, S. Klinger, R. Stach, B. Mizaikoff, P. Marquetand, J. Nogueira, C. Streb, L. González,
    Activation by Oxidation and Ligand Exchange in a Molecular Manganese Vanadium Oxide Water Oxidation Catalyst
    Chem. Sci. 12, 12918-12927, (2021), DOI: 10.1039/D1SC03239A

    G. Cardenas, I. Trentin, L. Schwiedrzik, D. Hernández-Castillo, G. A. Lowe, J. Kund, C. Kranz, S. Klinger, R. Stach, B. Mizaikoff, P. Marquetand, J. Nogueira, C. Streb, L. González,
    Activation by Oxidation and Ligand Exchange in a Molecular Manganese Vanadium Oxide Water Oxidation Catalyst
    ChemRxiv, (2021), DOI: 10.33774/chemrxiv-2021-7w62s

    Cover Image:
    Activation by Oxidation and Ligand Exchange in a Molecular Manganese Vanadium Oxide Water Oxidation Catalyst
    Chem. Sci. 12, 12854-12854 , (2021)

    612. F. Huber, A. Wernbacher, D. Perleth, D. Nauroozi, L. González, S. Rau
    A Ruthenium(II) Water Oxidation Catalyst Containing a pH Responsive Ligand Framework
    Inorg. Chem. 60, 13299-13308, (2021), DOI: 10.1021/acs.inorgchem.1c01646

    611. A. Wernbacher, L. González
    The Importance of Finite Temperature and Vibrational Sampling in the Absorption Spectrum of a Nitro-Functionalized Ru(II) Water Oxidation Catalyst
    Phys. Chem. Chem. Phys. 23, 17724-17733, (2021), DOI: 10.1039/D1CP02748D

    610. J. P. Zobel, L. González
    The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes
    J. Am. Chem. Soc. Au. 1, 1116-1140, (2021), DOI: 10.1021/jacsau.1c00252

    J. P. Zobel, L. González
    The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes
    arXiv, (2021)

    Cover Image:
    The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes
    J. Am. Chem. Soc. Au. 1, 1086-1295, (2021)

    609. S. Schneider, S. Sang, T. Unruh, S. Demeshko, L. Domenianni, N. van Leest, P. Marquetand, F. Schneck, C. Würtele, F. de Zwaart, B. de Bruin, L. González, P. Vöhringer
    Photo-Initiated Cobalt Catalyzed Radical Olefin Hydrogenation
    Chem. Eur. J. 27, 16978-16989, (2021), DOI: 10.1002/chem.202101705

    608. S. Kremer, I. Ober, V. Greussing, H. Kopacka, H. G. Gallmetzer*, B. Trübenbacher, D. Demmel, S. Olthof, H. Huppertz, H. Schwartz
    Modulating the Optical Characteristics of Spiropyran@Metal–Organic Framework Composites as a Function of Spiropyran Substitution
    Langmuir 37, 7834–7842, (2021), DOI: 10.1021/acs.langmuir.1c01187

    607. D. Avagliano, M. Bonfanti, M. Garavelli, L. González
    QM/MM Nonadiabatic Dynamics: The SHARC/COBRAMM Approach
    J. Chem. Theory Comput 17, 4639-4647, (2021), DOI: 10.1021/acs.jctc.1c00318

    Cover Image:
    QM/MM Nonadiabatic Dynamics: The SHARC/COBRAMM Approach
    J. Chem. Theory Comput 17, 4633-5428, (2021)

    606. H. Geisler, J. Westermayr, K. Cseh, D. Wenisch, V. Fuchs, S. Harringer, S. Plutzar, N. Gajic, M. Hejl, M. A. Jakupec, P. Marquetand, W. Kandioller
    Tridentate 3-Substituted Naphthoquinone Ruthenium Arene Complexes: Synthesis, Characterization, Aqueous Behavior, and Theoretical and Biological Studies
    Inorg. Chem. 60, 9805–9819, (2021), DOI: 10.1021/acs.inorgchem.1c01083

    605. Q. Fang, X. Liu, T. Zhang, W. Fang, L. González, G. Cui
    Hydrogen-Bond Network Determines the Early Photoisomerization of Cph1 and AnPixJ Phytochromes
    Angew. Chem. Int. Ed. 60, 18688-18693, (2021), DOI: 10.1002/anie.202104853

    Q. Fang, X. Liu, T. Zhang, W. Fang, L. González, G. Cui
    Hydrogen-Bond Network Determines the Early Photoisomerization of Cph1 and AnPixJ Phytochromes
    Angew. Chem. , (2021), DOI: 10.1002/ange.202104853

    604. J. P. Zobel, T. Knoll, L. González
    Ultrafast and Long-time Excited State Kinetics of an NIR-Emissive Vanadium(III) Complex II. Elucidating Triplet-to-Singlet Excited-State Dynamics
    Chem. Sci. 12, 10791-10801, (2021), DOI: 10.1039/D1SC02149D

    This article is part of the themed collection:
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    603. L. Freitag, L. González
    The Role of Triplet States in the Photodissociation of a Platinum Azide Complex by a Density Matrix Renormalization Group Method
    J. Phys. Chem. Lett 12, 4876-4881, (2021), DOI: 10.1021/acs.jpclett.1c00829

    602. M. Castellani, D. Avagliano, J. Verlet
    Ultrafast Dynamics of the Isolated Adenosine-5‘-triphosphate Dianion Probed By Time-Resolved Photoelectron Imaging
    J. Phys. Chem. A 125, 3646-3652, (2021), DOI: 10.1021/acs.jpca.1c01646

    601. G. Cardenas, P. Marquetand, S. Mai, L. González
    A Force Field for a Manganese-Vanadium Water Oxidation Catalyst: Redox Potentials in Solution as Showcase
    Catalysts 11, 493, (2021), DOI: 10.3390/catal11040493

    600. M. Heindl, L. González
    Validating Fewest-Switches Surface Hopping in the Presence of Laser Fields
    J. Chem. Phys. 154, 144102, (2021), DOI: 10.1063/5.0044807

    599. H. Chuang, M. Schupp, R. Meyrelles, B. Maryasin, N. Maulide
    Redox-Neutral Selenium-Catalysed Isomerisation of para-Hydroxamic Acids into para-Aminophenols
    Angew. Chem. 60, 13778-13782, (2021), DOI: 10.1002/anie.202100801

    Cover Image:
    Redox-Neutral Selenium-Catalysed Isomerisation of para-Hydroxamic Acids into para-Aminophenols
    Angew. Chem. 60, (2021), DOI: 10.1002/anie.202182561

    H. Chuang, M. Schupp, R. Meyrelles, B. Maryasin, N. Maulide
    Redox-Neutrale Selen-katalysierte Isomerisierung von para-Hydroxamsäuren zu para-Aminophenolen
    Angew. Chem. 133, 13896-13901, (2021), DOI: 10.1002/ange.202100801

    598. M. Micheel, J. Hniopek, L. Schwiedrzik, E. Hofmeister, C. Müller, M. H. Putra, P. Wintergerst
    Konferenzen und Corona - Routineaufgaben, digitale Kaffeepausen, Chatdiskussionen
    Nachr. Chem. 69, 8-11, (2021), DOI: https://doi.org/10.1002/nadc.20214106721

    M. Micheel, J. Hniopek, E. Hofmeister, C. Müller, M. H. Putra, L. Schwiedrzik, P. Wintergerst
    How to Organize a Photocatalysis Conference Online (on a Budget)
    chemrxiv.13580519 [ChemRxiv], (2021)

    597. D. Valverde, S. Mai, A. Vasconcelos Sanches de Araújo, S. Canuto, L. González, A. Borin
    On the Population of Triplet States of 2-Seleno-Thymine
    Phys. Chem. Chem. Phys. 23, 5447-5454, (2021), DOI: 10.1039/D1CP00041A

    596. B. Kaufman, T. Rozgonyi, P. Marquetand, T. Weinacht
    Competition Between Dynamic Resonance and Internal Conversion in Strong Field Molecular Ionization with Chirped Ultrafast Laser Pulses
    Phys. Rev. A. 103, 023108, (2021), DOI: 10.1103/PhysRevA.103.023108

    595. Y. Fang, D. Valverde, S. Mai, S. Canuto, A. Borin, G. Cui, L. González
    Excited-State Properties and Relaxation Pathways of Selenium-Substituted Guanine Nucleobase in Aqueous Solution and DNA Duplex
    J. Phys. Chem. B 125, 1778-1789, (2021), DOI: 10.1021/acs.jpcb.0c10855

    594. C. Daniel, L. González and F. Neese
    Preface, Special Issue: Quantum Theory: The Challenge of Transition Metal Complexes
    Phys. Chem. Chem. Phys. 23, 2533-2534, (2021), DOI: 10.1039/D0CP90278K

    593. M. Heindl, J. Hongyan, S. Hua, M. Oelschlegel, F. Meyer, D. Schwarzer, L. González
    Excited-State Dynamics of [Ru(S-Sbpy)(bpy)2]2+ to Form Long-Lived Localized Triplet States
    Inorg. Chem. 60, 1672-1682, (2021), DOI: 10.1021/acs.inorgchem.0c03163

    592. G. Cardenas, M. F. S. J. Menger, N. Ramos-Berdullas, P. A. Sánchez-Murcia
    Deciphering the Chemical Basis of Fluorescence of a Selenium-Labeled Uracil Probe when Bound at the Bacterial Ribosomal A-Site
    Chemistry - A European Journal 27, 4927-4931, (2021), DOI: 10.1002/chem.202004818

    591. L. Baldassari, A. Mantovani, M. Jardim, B. Maryasin, D. Lüdtke
    Meyer-Schuster-type Rearrangement for the Synthesis of α-Selanyl-α,β-Unsaturated Thioesters
    Chem. Commun. 57, 117-120, (2021), DOI: 10.1039/D0CC07019J

    590. J. Westermayr, P. Marquetand
    Machine learning for electronically excited states of molecules
    Chem. Rev. 121, 9873-9926, (2021), DOI: 10.1021/acs.chemrev.0c00749

    J. Westermayr, P. Marquetand
    Machine learning for electronically excited states of molecules
    arXiv:2007.05320 [physics.chem-ph], (2020)

    589. P. C. Rosadoa, R. Meyrelles, A. M. Macatrão, M. C. Justino, A. G. Gomes, M. F. Montemor, M. M. Alves, G. C. Justino, A. P.C. Ribeiro, K. Shimizu
    Immobilization of His-Tagged Proteins on NiO Foams for Recyclable Enzymatic Reactors
    Appl. Sur. Sci. 537, 147848, (2021), DOI: 10.1016/j.apsusc.2020.147848

    588. L. Mao, Y. Hu, Q. Tu, W.-L. Jiang, X.-L. Zhao, W. Wang, D. Yuan, J. Wen, X. Shi
    N-Heteroatom Bridged Pillar[n]arenes
    (submitted), (2020)

    587. J. Burner, L. Schwiedrzik, M. Krykunov, J. Luo, P. Boyd, T. Woo
    High-Performing Deep Learning Regression Models for Predicting Low-Pressure CO2 Adsorption Properties of Metal-Organic Frameworks
    J. Phys. Chem. 124, 27996-28005, (2020), DOI: 10.1021/acs.jpcc.0c06334

    586. B. Kaufman, T. Rozgonyi, P. Marquetand, T. Weinacht
    Adiabatic elimination in strong-field light-matter coupling
    Phys. Rev. A 102, 063117, (2020), DOI: 10.1103/PhysRevA.102.063117

    585. B. Helfer, T. Hoffmann-Ostenhof, F. Jeauberteaum, C. Lena
    On the multiplicity of the second eigenvalue of the Laplacian in non simply connected domains - with some numerics -
    Asymptotic Analysis 121, 35-57, (2020), DOI: 10.3233/ASY-191594

    B. Helfer, T. Hoffmann-Ostenhof, F. Jeauberteaum, C. Lena.
    On the multiplicity of the second eigenvalue of the Laplacian in non simply connected domains - with some numerics -
    arXiv:1903.05998 [math.SP], (2020)

    584. D. Guzu, T. Hoffmann-Ostenhof, A. Laptev
    On a class of sharp multiplicative Hardy inequalities
    Algebra i Analiz 32, 180-190, (2020)

    583. L. González, R. Lindh
    Quantum Chemistry and Dynamics of Excited States: Methods and Applications
    Wiley , Print ISBN:9781119417750, (2020), DOI: 10.1002/9781119417774

    582. S. Gómez, I. Fdez. Galván, R. Lindh, L. González
    "Motivation and Basic Concepts" in L. González, R. Lindh (Eds.): "Quantum Chemistry and Dynamics of Excited States: Methods and Applications"
    Wiley , Chapter 1, (2020), DOI: https://doi.org/10.1002/9781119417774.ch1

    581. M. Moerchen, L. Freitag, M. Reiher
    Tailored Coupled Cluster Theory in Varying Correlation Regimes
    J. Chem. Phys. 153, 244113, (2020), DOI: 10.1063/5.0032661

    M. Moerchen, L. Freitag, M. Reiher
    Tailored Coupled Cluster Theory in Varying Correlation Regimes
    arxiv: 2010.04841 [J. Chem. Phys.], (2020)

    580. O. S. Bokareva, O. Baig, M. J. Al-Marri, O. Kühn, L. González
    The Effect of N-Heterocyclic Carbene Units on the Absorption Spectra of Fe(II) Complexes: A Challenge for Theory
    Phys. Chem. Chem. Phys. 22, 27605-27616, (2020), DOI: 10.1039/D0CP04781C

    O. S. Bokareva, O. Baig, M. J. Al-Marri, O. Kühn, L. González
    The Effect of N-Heterocyclic Carbene Units on the Absorption Spectra of Fe(II) Complexes: A Challenge for Theory
    ChemRxiv, (2020), DOI: 10.26434/chemrxiv.12936218.v1

    579. D. Avagliano, S. Tkaczyk, P. Sánchez-Murcia, L. González
    Enhanced Rigidity Changes Ultraviolet Absorption: Effect of a Merocyanine Binder on GQuadruplex Photophysics
    J. Phys. Chem. Lett. 11, 10212-10218, (2020), DOI: 10.1021/acs.jpclett.0c03070

    578. C. Glas, J. Dietschreit*, N. Wössner, L. Urban, E. Ghazy, W. Sippl, M. Jung, C. Ochsenfeld, F. Bracher
    Identification of the Subtype-selective Sirt5 Inhibitor Balsalazide through Systematic SAR Analysis and Rationalization via Theoretical Investigations
    Eur. J. Med. Chem. 20, 112676, (2020), DOI: 10.1016/j.ejmech.2020.112676

    577. J. Escorihuela, W. Looijen, X. Wang, A. Aquino, H. Lischka, H. Zuilhof
    Cycloaddition of Strained Cyclic Alkenes and ortho-Quinones: a Distortion/Interaction Analysis
    J. Org. Chem. 85, 13557-13566, (2020), DOI: 10.1021/acs.joc.0c01674

    576. L. Mao, Y. Hu, Q. Tu, W. Jiang, X. Zhao, W. Wang, D. Yuan, J. Wen, X. Shi
    Highly efficient synthesis of non-planar macrocycles possessing intriguing self-assembling behaviors and ethene/ethyne capture properties
    Nat. Commun. 11, 5806, (2020), DOI: 10.1038/s41467-020-19677-x

    575. Y. Liu, T. Rozgonyi, P. Marquetand, T. Weinacht
    Excited-State Dynamics of CH2I2 and CH2IBr Studied with UV-Pump VUV-Probe Momentum-Resolved Photoion Spectroscopy
    J. Chem. Phys. 153, 184304, (2020), DOI: DOI:10.1063/5.0026177

    574. J. Westermayr, P. Marquetand
    Deep learning for UV absorption spectra with SchNarc: First steps toward transferability in chemical compound space
    J. Chem. Phys. 153, 154112, (2020), DOI: 10.1063/5.0021915

    J. Westermayr, P. Marquetand
    Deep learning for UV absorption spectra with SchNarc: First steps toward transferability in chemical compound space
    arXiv:2007.07684 [physics.chem-ph], (2020)

    573. M. Castellani, D. Avagliano; L. González, J. Verlet
    Site-specific Photo-oxidation of the Isolated Adenosine-5'-triphosphate Dianion Determined by Photoelectron Imaging
    J. Phys. Chem. Lett. 11, 8195-8201, (2020), DOI: 10.1021/acs.jpclett.0c02089

    572. J. P. Zobel, O. Bokareva, P. Zimmer, C. Wölper, M. Bauer, L. González
    Intersystem Crossing and Triplet Dynamics in an Iron(II) N-Heterocyclic Carbene Photosensitizer
    Inorg. Chem. 59, 14666-14678, (2020), DOI: 10.1021/acs.inorgchem.0c02147

    571. L. M. Ibele, P. A. Sanchez-Murcia, S. Mai, J. J. Nogueira, L. González
    Excimer Intermediates en Route to Long-Lived Charge-Transfer States in Single-Stranded Adenine DNA as Revealed by Nonadiabatic Dynamics
    J. Phys. Chem. Lett. 11, 7483-7488, (2020), DOI: 10.1021/acs.jpclett.0c02193

    570. W. Zawodny, C. J. Teskey, M. Mishevska, M. Völkl, B. Maryasin, L. González, N. Maulide
    Alpha-functionalisation of Ketones through Metal-Free Electrophilic Activation
    Angew. Chem. Int. Ed. 59, 20935-20939, (2020), DOI: 10.1002/anie.202006398

    W. Zawodny, C. J. Teskey, M. Mishevska, M. Völkl, B. Maryasin, L. González, N. Maulide
    Alpha-functionalisation of Ketones through Metal-Free Electrophilic Activation
    Angew. Chem. 59, 20935-20939, (2020), DOI: 10.1002/ange.202006398

    569. B. Kaufman, T. Rozgonyi, P. Marquetand, T. Weinacht
    Coherent control of internal conversion in strong field molecular ionization
    Phys. Rev. Lett. 125, 053202 , (2020), DOI: 10.1103/PhysRevLett.125.053202

    568. J. Dudek, A. Kedziorski, J. P. Zobel, M. Krosnicki, T. Urbanczyk, K. Puczka, J. Koperski
    Bound-free and bound-bound multichannel emission spectra from selectively excited Rydberg states in the ZnAr and CdAr van der Waals complexes
    J. Mol. Struct. 1222, 128840, (2020), DOI: 10.1016/j.molstruc.2020.128840

    567. J. Westermayr, P. Marquetand
    Machine learning and excited-state molecular dynamics
    Mach. Learn.: Sci. Technol. 1, 043001, (2020), DOI: 10.1088/2632-2153/ab9c3e

    J. Westermayr, P. Marquetand
    Machine learning and excited-state molecular dynamics
    arXiv:2005.14139 [physics.chem-ph], (2020)

    566. F. Talotta, L. González, M. Boggio-Pasqua
    CASPT2 Potential Energy Curves for NO Dissociation in a Ruthenium Nitrosyl Complex
    Molecules 25, 2613, (2020), DOI: 10.3390/molecules25112613

    565. Á. Martínez-Camarena, P. A. Sánchez-Murcia, S. Blasco, L. González, E. V. García-España
    Unveiling the Reaction Mechanism of Novel Copper N-Alkylated Tetra-Azacyclophanes with Outstanding Superoxide Dismutase Activity
    Chem. Comm. 56 , 7511-7514, (2020), DOI: 10.1039/D0CC01926G

    564. P. A. Sánchez-Murcia, J. J. Nogueira, F. Plasser, L. González
    Orbital-free Photophysical Descriptors to Predict Directional Excitations in Metal-Based Photosensitizers
    Chem. Sci. 11, 7685-7693, (2020), DOI: 10.1039/D0SC01684E

    563. D. Avagliano, P. A. Sánchez-Murcia, L. González
    Spiropyran Meets Guanine Quadruplexes: Isomerization Mechanism and DNA Binding Modes of Quinolizidine-Substituted Spiropyran Probes
    Chem.: Eur. J. 26, 13039-13045, (2020), DOI: 10.1002/chem.202001586

    562. C. S. Radatz, F. L. Coelho, E. Sangiogo Gil*, F. S. Santos, J. M. F. M. Schneider, P. F. B. Gonçalves, F. S. Rodembusch, P. H. Schneider
    Ground and Excited-state Properties of 1,3-benzoselenazole Derivatives: A Combined Theoretical and Experimental Photophysical Investigation.
    J. Mol. Struct. 1207, 127817, (2020), DOI: 10.1016/j.molstruc.2020.127817

    561. J. Westermayr, M. Gastegger, P. Marquetand
    Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics
    J. Phys. Chem. Lett. 11, 3828-3834, (2020), DOI: 10.1021/acs.jpclett.0c00527

    J. Westermayr, M. Gastegger, P. Marquetand
    Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics
    arXiv:2002.07264 [physics.chem-ph], (2020)

    560. M. Pinheiro Jr, F. Machado, F. Plasser, A. Aquino, H. Lischka
    A systematic analysis of excitonic properties to seek optimal singlet fission: the BN-substitution patterns in tetracene
    J. Mater. Chem. C 8, 7793-7804, (2020), DOI: 10.1039/C9TC06581D

    559. W. Li, W. Wang, X. Wang, M. Li, Y. Ke, R. Yao, J. Wen, G. Yin, B. Jiang, X. Li, P. Yin, H. Yang
    Daisy Chain Dendrimers: Integrated Mechanically Interlocked Molecules with Stimuli-induced Dimension Modulation Feature
    J. Am. Chem. Soc. 142, 8473-8482, (2020), DOI: 10.1021/jacs.0c02475

    558. Y. Shu, L. Zhang, S. Mai, S. Sun, L. González, D. Truhlar
    Implementation of Coherent Switching with Decay of Mixing into the SHARC program
    J. Chem. Theory Comput. 16, 3464-3475, (2020), DOI: 10.1021/acs.jctc.0c00112

    557. V. G. Isoppo, E. Sangiogo Gil*, P. F. B. Gonçalves, F. S. Rodembusch, A. V. Moro
    Highly Fluorescent Lipophilic 2,1,3-benzothiadiazole Fluorophores as Optical Sensors for Tagging Material and Gasoline Adulteration with Ethanol
    Sens. Actuators B Chem. 309, 127701, (2020), DOI: 10.1016/j.snb.2020.127701

    556. J. Westermayr, F. A. Faber, A. S. Christensen, O. A. von Lilienfeld, P. Marquetand
    Neural networks and kernel ridge regression for excited states dynamics of CH2NH+2: From single-state to multi-state representations and multi-property machine learning models
    Mach. Learn.: Sci. Technol. 1, 025009, (2020), DOI: 10.1088/2632-2153/ab88d0

    J. Westermayr, F. A. Faber, A. S. Christensen, O. A. von Lilienfeld, P. Marquetand
    Neural networks and kernel ridge regression for excited states dynamics of CH2NH2+: From single-state to multi-state representations and multi-property machine learning models
    arXiv:1912.08484 [physics.chem-ph], (2020)

    555. F. Talotta, M. Boggio-Pasqua, L. González
    Early Relaxation Dynamics in the Photoswitchable Complex Trans-[RuCl(NO)(py)4]2+
    Chem. Eur. J. 26, 11522-11528, (2020), DOI: 10.1002/chem.202000507

    554. M. Dorn, J. Kalmbach, P. Boden, A. Päpcke, S. Gómez, C. Förster, F. Kuczelinis, L. M. Carrella, L. A. Büldt, N. H. Bings, E. Rentschler, S. Lochbrunner, L. González, M. Gerhards, M. Seitz, K. Heinze
    A Vanadium(III) Complex with Blue and NIR-II Spin-Flip Luminescence in Solution
    J. Am. Chem. Soc. 142, 7947-7955, (2020), DOI: 10.1021/jacs.0c02122

    553. J. Dietschreit*, A. Wagner, T. A. Le, P. Klein, H. Schindelin, T. Opatz, B. Engels, U. A. Hellmich, C. Ochsenfeld
    Predicting 19F NMR Chemical Shifts: A Combined Computational and Experimental Study of a Trypanosomal Oxidoreductase-Inhibitor Complex
    Angew. Chem. Int. Ed. 59, 12669-12673, (2020), DOI: 10.1002/anie.202000539

    552. S.-A. Hua, M. Cattaneo, M. Oelschlegel, M. Heindl, L. Schmid, S. Dechert, O. Wenger, I. Siewert, L. González, F. Meyer
    Electrochemical and Photophysical Properties of Ruthenium(II) Complexes Equipped with Sulfurated Bipyridine Ligands
    Inorg. Chem. 59, 4972-4984, (2020), DOI: 10.1021/acs.inorgchem.0c00220

    551. Y. Liu, S. L. Horton, J. Yang, J. P. F. Nunes, X. Shen, T. J. A. Wolf, R. Forbes, C. Cheng, B. Moore, M. Centurion, K. Hegazy, R. Li, M. Lin, A. Stolow, P. Hockett, T. Rozgonyi, P. Marquetand, X. Wang, T. Weinacht
    Spectroscopic and Structural Probing of Excited State Molecular Dynamics with Time-Resolved Photoelectron Spectroscopy and Ultrafast Electron Diffraction
    Phys. Rev. X 10, 021016, (2020), DOI: 10.1103/PhysRevX.10.021016

    550. M. Legina, J. Nogueira, W. Kandioller, M. Jakupec, L. González, B. Keppler
    Biological Evaluation of Novel Thiomaltol-Based Organometallic Complexes as Topoisomerase IIα Inhibitors
    J. Biol. Inorg. Chem. 25, 451-465, (2020), DOI: 10.1007/s00775-020-01775-2

    549. S. Vogler, J. Dietschreit*, L. D. M. Peters, C. Ochsenfeld
    Important Components for Accurate Hyperfine Coupling Constants: Electron Correlation, Dynamic Contributions, and Solvation Effects
    Mol. Phys. , e1772515, (2020), DOI: 10.1080/00268976.2020.1772515

    548. H. Lischka, R.Shepard, T. Müller, P. G. Szalay, R. M. Pitzer, A. J. A. Aquino, M. M. Araújo do Nascimento, M. Barbatti, L. T. Belcher, J.-P. Blaudeau, I. Borges Jr., S. R. Brozell, E. A. Carter, A. Das, G. Gidofalvi, L. González, W. L. Hase, G. Kedziora, M. Kertesz, F. Kossoski, F. B. C. Machado, S. Matsika, S. A. do Monte, D. Nachtigallova, R. Nieman, M. Oppel, C. A. Parish, F. Plasser, R. F. K. Spada, E. A. Stahlberg, E. Ventura, D. R. Yarkony, Z. Zhang
    The Generality of the GUGA MRCI Approach in COLUMBUS for Treating Complex Quantum Chemistry
    J. Chem. Phys. 152, 134110, (2020), DOI: 10.1063/1.5144267

    547. X. Hu, H. Wang, C. Faul, J. Wen, Y. Wei, M. Zhu, Y. Liao
    A crosslinking alkylation strategy to construct nitrogen-enriched tetraphenylmethane-based porous organic polymers as efficient carbon dioxide and iodine adsorbents
    Chem. Eng. J. 382, 122998, (2020), DOI: 10.1016/j.cej.2019.122998

    546. S. Mai, L. González
    Molecular Photochemistry: Recent Developments in Theory
    Angew. Chem. Int. Ed. 59, 2-17, (2020), DOI: 10.1002/anie.201916381

    S. Mai, L. González
    Molekulare Photochemie: Moderne Entwicklungen in der theoretischen Chemie
    Angew. Chem. 132, 2-19, (2020), DOI: 10.1002/ange.201916381

    545. S. Mai, M. F. S. J. Menger, M. Marazzi, D. L. Stolba, A. Monari, L. González
    Competing Ultrafast Photoinduced Electron Transfer and Intersystem Crossing of [Re(CO)3(Dmp)(His124)(Trp122)]+ in Pseudomona aeruginosa azurin: A Nonadiabatic Dynamics Study
    Theor. Chem. Acc. 139, 65, (2020), DOI: 10.1007/s00214-020-2555-6

    544. J. Egli, T. Schnitzer, J. Dietschreit*, C. Ochsenfeld, H. Wennemers
    Why Proline? Influence of Ring-Size on the Collagen Triple Helix
    Org. Lett. 22, 348-351, (2020), DOI: 10.1021/acs.orglett.9b03528

    543. J. P. Zobel, P.-O. Widmark, V. Veryazov
    The ANO-R Basis Set
    J. Chem. Theory Comput. 16, 278-294, (2020), DOI: 10.1021/acs.jctc.9b00873

    542. D. Alonso, D. Hernández-Castillo, L.E. Almagro, R. González-Alemán, D. Molero, M.Ángeles Herranz, E. Medina-Páez, J. Coro, R. Martínez-Álvarez, M. Suarez, N. Martín
    Diastereoselective Synthesis of Steroid-[60]Fullerene Hybrids and Theoretical Underpinning
    J. Org. Chem. 2020, 85, 2, 2426-2437, (2020), DOI: 10.1021/acs.joc.9b03121

    541. P. Heim, S. Mai, B. Thaler, S. Cesnik, D. Avagliano, D. Bella-Velidou, W. Ernst, L. González, M. Koch
    Revealing Ultrafast Population Transfer between Nearly Degenerate Electronic States
    J. Phys. Chem. Lett. 11, 1443-1449, (2020), DOI: 10.1021/acs.jpclett.9b03462

    Cover Image:
    Revealing ultrafast population transfer between nearly degenerated electronic states
    J. Phys. Chem. Lett. 11, 1443-1449, (2020)

    540. E. Sangiogo Gil*, C. B. da Silva, P. A. Nogara, C. H. da Silveira, J. B.T. da Rocha, B. A. Iglesias, D. S. Lüdtke, P. F. B. Gonçalves, F. S. Rodembusch
    Synthesis, Photophysical Characterization, CASSCF/CASPT2 Calculations and CT-DNA Interaction Study of Amino and Azido Benzazole Analogues
    J. Mol. Struct. 297, 111938, (2020), DOI: 10.1016/j.molliq.2019.111938

    539. D. Gao, I. Trentin, L. Schwiedrzik, L. González, C. Streb
    The Reactivity and Stability of Polyoxometalate Water Oxidation Electrocatalysts
    Molecules 25, 157, (2020), DOI: 10.3390/molecules25010157

    538. S. Mai, P. Marquetand, L. González
    "Surface Hopping Molecular Dynamics" in L. González, R. Lindh (Eds.): "Quantum Chemistry and Dynamics of Excited States: Methods and Applications"
    Wiley , Chapter 16, (2020), DOI: 10.1002/9781119417774.ch16

    537. J. Westermayr, P. Marquetand
    Machine Learning for Nonadiabatic Molecular Dynamics In: Hugh Cartwright (ed) Machine Learning in Chemistry: The Impact of Artificial Intelligence
    Theoretical and Computational Chemistry Series, Royal Society of Chemistry , Chapter 4, (2020), DOI: 10.1039/9781839160233-00076

    536. M. Gastegger, P. Marquetand
    Molecular Dynamics with Neural Network Potentials. In: Schütt K., Chmiela S., von Lilienfeld O., Tkatchenko A., Tsuda K., Müller KR. (eds) Machine Learning Meets Quantum Physics
    Lecture Notes in Physics, Springer Cham 968, 233-252, (2020), DOI: 10.1007/978-3-030-40245-7_12

    535. B. Helffer, T. Hoffmann-Ostenhof, P. Marquetand
    On maximal multiplicities for Hamiltonians with separable variables
    (submitted), (2019)

    B. Helffer, T. Hoffmann-Ostenhof, P. Marquetand
    On maximal multiplicities for Hamiltonians with separable variables
    arXiv:1908.02752 [math.CO], (2020)

    534. S. Mai, L. González
    Identification of Important Normal Modes in Nonadiabatic Dynamics Simulations by Coherence, Correlation, and Frequency Analyses
    J. Chem. Phys. 151, 244115, (2019), DOI: 10.1063/1.5129335

    S. Mai, L. González
    Identification of Important Normal Modes in Nonadiabatic Dynamics Simulations by Coherence, Correlation, and Frequency Analyses
    ChemRxiv, (2019), DOI: 10.26434/chemrxiv.9913046

    533. B. von der Esch, J. Dietschreit*, L. D. M. Peters, C. Ochsenfeld
    Finding Reactive Configurations: A Machine Learning Approach for Estimating Energy Barriers Applied to Sirtuin 5
    J. Chem. Theory Comput. 15, 6660-6667, (2019), DOI: 10.1021/acs.jctc.9b00876

    532. A. Gigante, E. Sijbesma, P. A. Sánchez-Murcia, X. Hu, D. Bier, S. Bäcker, S. Knauer, F. Gago, C. Ottmann, C. Schmuck
    A Supramolecular Stabilizer of the 14-3-3ζ/ERα Protein-Protein Interaction with a Synergistic Mode of Action
    Angew. Chem. 132, 1-6, (2019), DOI: 10.1002/ange.201914517

    531. H. Hu, S. Larimian, S. Erattupuzha, J. Wen, A. Baltuška, M. Kitzler, X. Xie
    Laser-induced dissociative recombination of carbon dioxide
    Phys. Rev. Research 1, 033152, (2019), DOI: 10.1103/PhysRevResearch.1.033152

    H. Hu, S. Larimian, S. Erattupuzha, J. Wen, A. Baltuška, M. Kitzler, X. Xie
    Laser-induced dissociative recombination of carbon dioxide
    arXiv:1906.10429 [physics.chem-ph], (2019)

    530. D. P. Gavin, F. J. Reen, J. Rocha-Martin, I. Abreu-Castilla, D. F. Woods, A. M. Foley, P. A. Sánchez-Murcia, M. Schwarz, P. O'Neill, A. R. Maguire, F. O'Gara
    Genome mining and characterisation of a novel transaminase with remote stereoselectivity
    Sci Rep 9, 20285, (2019), DOI: 10.1038/s41598-019-56612-7

    529. J. Wen, M. Turowski, P. I. Dron, J. Chalupský, R. Grotjahn, T. M. Maier, S. M. Fatur, Z. Havlas, J. C. Johnson, M. Kaupp, J. Michl
    Electronic States of 2,3-Diamino-1,4-naphthoquinone and its N-Alkylated Derivatives
    J. Phys. Chem. C 124, 60-69, (2019), DOI: 10.1021/acs.jpcc.9b08955

    528. E. Sangiogo Gil*, B. B. de Araujo, P. F. B. Gonçalves
    CASPT2, CASSCF and Non-adiabatic Molecular Dynamics (NAMD) Studies on the Low-lying Electronic States of 1H-1,2,3-triazole Photolysis
    Phys. Chem. Chem. Phys. 21, 25809-25819, (2019), DOI: 10.1039/C9CP04313F

    527. J. Rocha-Martín, P. A. Sánchez-Murcia, F. López-Gallego, A. Hidalgo, J. Berenguer, J. M. Guisán
    Functional characterization and structural analysis of NADH oxidase mutants from Thermus thermophilus HB27: Role of residues 166, 174 and 194 in the catalytic properties and thermostability
    Microorganisms 7, 515, (2019), DOI: 10.3390/microorganisms7110515

    526. R. González-Alemán*, D. Hernández-Castillo, A. Rodríguez-Serradet, J. Caballero, E. W. Hernández-Rodríguez, L. Montero-Cabrera
    BitClust: Fast Geometrical Clustering of Long Molecular Dynamics Simulations
    J. Chem. Inf. Model. 2020, 60, 2, 444-448, (2019), DOI: 10.1021/acs.jcim.9b00828

    525. C. Goncalves, M. Lemmerer, C. Teskey, P. Adler, D. Kaiser, B. Maryasin, L. González, N. Maulide
    Unified Approach to the Chemoselective α-Functionalization of Amides with Heteroatom Nucleophiles
    J. Am. Chem. Soc. 141, 18437-18443, (2019), DOI: 10.1021/jacs.9b06956

    524. Y. Wu, Y. Xu, Y. Li, P. Lyu, J. Wen, C. Zhang, M. Zhou, Y. Fang, U. Kaiser, Y. Lei
    Unexpected intercalation-dominated potassium storage in WS2 as a potassium-ion battery anode
    Nano Res. 12, 2997-3002, (2019), DOI: 10.1007/s12274-019-2543-0

    523. S. Mai, L. González
    Unconventional Two-Step Spin Relaxation Dynamics of [Re(CO)3(im)(phen)]+ in Aqueous Solution
    Chem. Sci. 10, 10405-10411, (2019), DOI: 10.1039/C9SC03671G

    522. R. González-Alemán*, D. Hernández-Castillo, J. Caballero*, L. A. Montero-Cabrera
    Quality Threshold Clustering of Molecular Dynamics: A Word of Caution
    J. Chem. Inf. Model. 2020, 60, 2, 467-472, (2019), DOI: 10.1021/acs.jcim.9b00558

    Cover Image:
    Quality Threshold Clustering of Molecular Dynamics: A Word of Caution
    J. Chem. Inf. Model., (2019)

    521. S. Gómez, M. Heindl, A. Szabadi, L. González
    From Surface Hopping to Quantum Dynamics and Back. Finding Essential Electronic and Nuclear Degrees of Freedom and Optimal Surface Hopping Parameters
    J. Phys. Chem. A 123, 8321-8332, (2019), DOI: 10.1021/acs.jpca.9b06103

    520. Y. Chen, G. Coussanes, C. Souris, P. Aillard, D. Kaldre, K. Runggatscher, S. Kubicek, G. Di Mauro, B. Maryasin, N. Maulide
    A Domino 10-Step Total Synthesis of FR252921 and Its Analogues, Complex Macrocyclic Immunosuppressants
    J. Am. Chem. Soc. 141, 13772-13777, (2019), DOI: 10.1021/jacs.9b07185

    519. X.-Q. Wang, W.-J. Li, W. Wang, J. Wen, Y. Zhang, H. Tan, H.-B. Yang
    Construction of Type III-C Rotaxane-Branched Dendrimers and Their Anion-Induced Dimension Modulation Feature
    J. Am. Chem. Soc. 141, 13923-13930, (2019), DOI: 10.1021/jacs.9b06739

    518. S. Ye, A. P. Brown, A. C. Stammers, N. H. Thomson, J. Wen, L. Roach, R. J. Bushby, P. L. Coletta, K. Critchley, S. D. Connell, A. F. Markham, R. Brydson, S. D. Evans
    Sub-Nanometer Thick Gold Nanosheets as Highly-efficient Catalysts
    Adv. Sci. 6, 1900911, (2019), DOI: 10.1002/advs.201900911

    517. J. Westermayr, M. Gastegger, M. Menger, S. Mai, L. González, P. Marquetand
    Machine Learning Enables Long Time Scale Molecular Photodynamics Simulations
    Chem. Sci. 10, 8100-8107, (2019), DOI: 10.1039/C9SC01742A

    Cover Image:
    Machine Learning Enables Long Time Scale Molecular Photodynamics Simulations
    Chem. Sci. 10, 8273-8273, (2019), DOI: 10.1039/C9SC90196E

    J. Westermayr, M. Gastegger, M. Menger, S. Mai, L. González, P. Marquetand
    Machine Learning Enables Long Time Scale Molecular Photodynamics Simulations
    arXiv:1811.09112 [physics.chem-ph], (2018)

    516. J. del Arco, A. Perona, L. González, J. Fernández-Lucas, F. Gago, P. A. Sánchez-Murcia
    Reaction Mechanism of Nucleoside 2'-Deoxyribosyltransferases: Free-Energy Landscape Supports an Oxocarbenium Ion as the Reaction Intermediate
    Org. Biomol. Chem. 17, 7891-7899, (2019), DOI: 10.1039/C9OB01315F

    515. D. Avagliano, P. A. Sánchez-Murcia, L. González
    Directional and Regioselective Hole Injection of Spiropyran Photoswitches Intercalated in A/T-duplex DNA
    Phys. Chem. Chem. Phys. 21, 17971-17977, (2019), DOI: 10.1039/C9CP03398J

    514. F. Plasser, S. Mai, M. Fumanal, E. Gindensperger, C. Daniel, L. González
    Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes
    J. Chem. Theory Comput. 15, 5031-5045, (2019), DOI: 10.1021/acs.jctc.9b00525

    F. Plasser, S. Mai, M. Fumanal, E. Gindensperger, C. Daniel, L. González
    Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes
    ChemRxiv, (2019), DOI: 10.26434/chemrxiv.8201621.v1

    513. A. Karpfen
    On the interaction of propynal with HNO, HF, HCl, H2O, CH3OH, and NH3: Red- and blue-shifting hydrogen bonds and tetrel bonds
    Comp. Theor. Chem. 1160, 1-13, (2019), DOI: 10.1016/j.comptc.2019.05.010

    512. I. F. Galván, M. Vacher, A. Alavi, C. Angeli, J. Autschbach, J. J. Bao, S. I. Bokarev, N. A. Bogdanov, R. K. Carlson, L. F. Chibotaru, J. Creutzberg, N. Dattani, M. G. Delcey, S. Dong, A. Dreuw, L. Freitag, L. M. Frutos, L. Gagliardi, F. Gendron, A. Giussani, L. González, G. Grell, M. Guo, C. E. Hoyer, M. Johansson, S. Keller, S. Knecht, G. Kovačević, E. Källman, G. Li Manni, M. Lundberg, Y. Ma, S. Mai, J. P. Malhado, P. Å. Malmqvist, P. Marquetand, S. A. Mewes, J. Norell, M. Olivucci, M. Oppel, Q. M. Phung, K. Pierloot, F. Plasser, M. Reiher, A. M. Sand, I. Schapiro, P. Sharma, C. J. Stein, L. K. Sørensen, D. G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, O. Weser, T. A. Wesolowski, P.-O. Widmark, S. Wouters, A. Zech, J. P. Zobel, R. Lindh
    OpenMolcas: From Source Code to Insight
    J. Chem. Theory Comput. 15, 5925-5964, (2019), DOI: 10.1021/acs.jctc.9b00532

    I. F. Galván, M. Vacher, A. Alavi, C. Angeli, J. Autschbach, J. J. Bao, S. I. Bokarev, N. A. Bogdanov, R. K. Carlson, L. F. Chibotaru, J. Creutzberg, N. Dattani, M. G. Delcey, S. Dong, A. Dreuw, L. Freitag, L. M. Frutos, L. Gagliardi, F. Gendron, A. Giussani, L. González, G. Grell, M. Guo, C. E. Hoyer, M. Johansson, S. Keller, S. Knecht, G. Kovačević, E. Källman, G. Li Manni, M. Lundberg, Y. Ma, S. Mai, J. P. Malhado, P. Å. Malmqvist, P. Marquetand, S. A. Mewes, J. Norell, M. Olivucci, M. Oppel, Q. M. Phung, K. Pierloot, F. Plasser, M. Reiher, A. M. Sand, I. Schapiro, P. Sharma, C. J. Stein, L. K. Sørensen, D. G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, O. Weser, P.-O. Widmark, S. Wouters, J. P. Zobel, R. Lindh
    OpenMolcas: From Source Code to Insight
    ChemRxiv, (2019), DOI: 10.26434/chemrxiv.8234021

    511. J. Kaleta, G. Bastien, J. Wen, M. Draínský, E. Tortorici, I. Císaová, P. D. Beale, C. T. Rogers, J. Michl
    Bulk Inclusions of Double Pyridazine Molecular Rotors in Hexagonal Tris(o-phenylene)-cyclotriphosphazene
    J. Org. Chem. 84, 8449-8467, (2019), DOI: 10.1021/acs.joc.9b00553

    510. P. A. Sánchez-Murcia, A. Mills, A. Cortés-Cabrera, F. Gago
    Unraveling the covalent binding of zampanolide and taccalonolide AJ to a minimalist representation of a human microtubule
    J. Comput. Aided Mol. Des. 33, 627-644, (2019), DOI: 10.1007/s10822-019-00208-w

    509. L. D. M. Peters, J. Dietschreit*, J. Kussmann, C. Ochsenfeld
    Calculating Free Energies from the Vibrational Density of States Function: Validation and Critical Assessment
    J. Chem. Phys. 150, 194111, (2019), DOI: 10.1063/1.5079643

    508. E. Naydenova, J. Dietschreit*, C. Ochsenfeld
    Reaction Mechanism for the N-Glycosidic Bond Cleavage of 5-Formylcytosine by Thymine DNA Glycosylase
    J. Phys. Chem. B 123, 4173-4179, (2019), DOI: 10.1021/acs.jpcb.8b11706

    507. M. Waechtler, L. González, B. Dietzek, A. Turchanin, C. Roth
    Preface, Special Issue: Functional Materials: Making the World go Round
    Phys. Chem. Chem. Phys. 21, 8988-8991, (2019), DOI: 10.1039/c9cp90120e

    506. S. Horton, Y. Liu, R. Forbes, V. Makhija, R. Lausten, A. Stolow, P. Hockett, P. Marquetand, T. Rozgonyi, T. Weinacht
    Excited State Dynamics of CH2I2 and CH2BrI studied with UV Pump VUV Probe Photoelectron Spectroscopy
    J. Chem. Phys. 150, 174201, (2019), DOI: 10.1063/1.5086665

    505. J. P. Zobel, L. González
    Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale
    ChemPhotoChem 3, 833-845, (2019), DOI: 10.1002/cptc.201900108

    504. S. Mai, A. Atkins, F. Plasser, L. González
    The Influence of the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of Thioformaldehyde
    J. Chem. Theory Comput. 15, 3470-3480, (2019), DOI: 10.1021/acs.jctc.9b00282

    503. S. Mai, A. P. Wolf, L. González
    Curious Case of 2-Selenouracil: Efficient Population of Triplet States and Yet Photostable
    J. Chem. Theory Comput. 15, 3730-3742, (2019), DOI: 10.1021/acs.jctc.9b00208

    502. A. M. Wernbacher, P. Kube, M. Hävecker, R. Schlögl, A. Trunschke
    Electronic and Dielectric Properties of MoV-Oxide (M1 Phase) under Alkane Oxidation Conditions
    J. Phys. Chem. C 123, 13269-13282, (2019), DOI: 10.1021/acs.jpcc.9b01273

    501. T. Fu, Y. Wang, A. M. Wernbacher, R. Schlögl, A. Trunschke
    Single-Site Vanadyl Species Isolated within Molybdenum Oxide Monolayers in Propane Oxidation
    ACS Catal. 9, 4875-4886, (2019), DOI: 10.1021/acscatal.9b00326

    500. J. Li, R. Oost, B. Maryasin, L. González, N. Maulide
    A Redox-Neutral Synthesis of Ketones by Coupling of Alkenes and Amides
    Nat. Commun. 10, 2327, (2019), DOI: 10.1038/s41467-019-10151-x

    Press release:
    Neue Synthese von Ketonen
    ChemieXtra 7-8, 11-12, (2019)

    499. A. Revuelto, M. Ruiz-Santaquiteria, H. de Lucio, A. Gamo, A. A. Carriles, K. J. Gutiérrez, P. A. Sánchez-Murcia, J. A. Hermoso, F. Gago, M.J. Camarasa, A. Jiménez-Ruiz, S. Velázquez
    From peptidic to non-peptidic dimerization inhibitors of Leishmania infantum trypanothione reductase: the pyrrolopyrimidine vs the imidazole- phenyl-thiazole scaffold
    ACS Infect. Dis. 5, 873-891, (2019), DOI: 10.1021/acsinfecdis.8b00355

    498. F. L. Coelho, E. Sangiogo Gil*, P. F. B. Gonçalves, L. F. Campo, P. H. Schneider
    Intramolecular Hydroamination of Selenoalkynes to 2-Selenylindoles in the Absence of Catalyst
    Chem. Eur. J. 25, 8157-8162, (2019), DOI: 10.1002/chem.201901667

    497. N. Bernardo-García, P. A. Sánchez-Murcia, A. Espaillat, F. Cava, J. A. Hermoso, F. Gago
    Cold-induced aldimine bond cleavage by Tris in Bacillus subtilis alanine racemase
    Org. Biomol. Chem. 17, 4350-4358, (2019), DOI: 10.1039/C9OB00223E

    496. D. Maity, A. Gigante, P. A. Sánchez-Murcia, E. Sijbesma , M. Li, D. Bier, S. Mosel, S. Knauer, C. Ottmann, C. Schmuck
    Arginine mimetic appended peptide-based probes for flourescence turn-on detection of 14-3-3 proteins
    Org. Biomol. Chem. 17, 4359-4363, (2019), DOI: 10.1039/C9OB00620F

    495. E. A. Buchanan, J. Kaleta, J. Wen, S. H. Lapidus, I. Císaová, Z. Havlas, J. C. Johnson, J. Michl
    Molecular Packing and Singlet Fission: The Parent and Three Fluorinated 1,3-Diphenylisobenzofurans
    J. Phys. Chem. Lett. 10, 1947-1953, (2019), DOI: 10.1021/acs.jpclett.8b03875

    494. J. Dietschreit*, L. D. M. Peters, J. Kussmann, C. Ochsenfeld
    Identifying Free Energy Hot-Spots in Molecular Transformations
    J. Phys. Chem. 123, 2163–2170, (2019), DOI: 10.1021/acs.jpca.8b12309

    493. M. Heindl, L. González
    A XMS-CASPT2 Non-Adiabatic Dynamics Study on Pyrrole
    Comp. Theor. Chem. 1155, 38-46, (2019), DOI: 10.1016/j.comptc.2019.03.012

    492. D. Avagliano, P. A. Sánchez-Murcia, L. González
    DNA-Binding Mechanism of Spiropyran Photoswitches: the Role of Electrostatics
    Phys. Chem. Chem. Phys. 21, 8614-8618, (2019), DOI: 10.1039/C8CP07508E

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    DNA-Binding Mechanism of Spiropyran Photoswitches: the Role of Electrostatics
    Phys. Chem. Chem. Phys. 21, (2019), DOI: 10.1039/C9CP90126D

    491. S. Gómez, L. Ibele, L. González
    The 3s Rydberg State as a Doorway State in the Ultrafast Dynamics of 1,1-Difluoroethylene
    Phys. Chem. Chem. Phys. 21, 4871 - 4878, (2019), DOI: 10.1039/C8CP07766E

    This article is part of the themed collection:
    2019 PCCP HOT Articles, (2019)

    490. A. Bravo, H. de Lucio, P. A. Sánchez-Murcia, A. Jiménez-Ruiz, P. M. Petrone, F. Gago, A. Cortés Cabrera
    Identification of NEK3 and MOK as novel targets for lithium
    Chem. Biol. Drug. Des. 00, 1-5, (2019), DOI: 10.1111/cbdd.13487

    489. M. I. Qadir, M. Zanatta, E. Sangiogo Gil*, H. K. Stassen, P. F. B. Gonçalves, B. A. D. Neto, P. E. N. de Souza, J. Dupont
    Photocatalytic Reverse Semi-Combustion Driven by Ionic Liquids
    ChemSusChem 12, 1011-1016, (2019), DOI: 10.1002/cssc.201802974

    488. M. De Vetta, I. Corral
    Insight into the optical properties of meso-pentafluorophenyl(PFP)-BODIPY: an attractive platform for functionalization of BODIPY dyes.
    Comp. Theor. Chem. 1150, 110-120, (2019), DOI: 10.1016/j.comptc.2019.01.014

    487. M. Gastegger, L. González, P. Marquetand
    Exploring Density Functional Subspaces with Genetic Algorithms
    Chemical Monthly 150, 173-182, (2019), DOI: 10.1007/s00706-018-2335-3

    486. I. Sandler, J. J. Nogueira, L. González
    Solvent Reorganization Triggers Photo-Induced Solvated Electron Generation in Solvated Phenol
    Phys. Chem. Chem. Phys. 21, 14261-14269, (2019), DOI: 10.1039/C8CP06656F

    Cover Image:
    Solvent Reorganization Triggers Photo-Induced Solvated Electron Generation in Solvated Phenol
    Phys. Chem. Chem. Phys. 21, 13859-13859, (2019), DOI: 10.1039/C9CP90175B

    485. C. B. da Silva, E. Sangiogo Gil*, F. da Silveira Santos, A. M. Morás, L. Steffens, P. F. B. Gonçalves, D. J. Moura, D. S. Lüdtke, F. S. Rodembusch
    Proton-Transfer-Based Azides with Fluorescence Off–On Response for Detection of Hydrogen Sulfide: An Experimental, Theoretical, and Bioimaging Study
    J. Org. Chem. 83, 15210–15224, (2019), DOI: 10.1021/acs.joc.8b02489

    484. B. Maryasin, N. Maulide
    On the Stability of Disubstituted Cyclobutenes - A Computational Study
    Eur. J. Org. Chem. 2-3, 338-341, (2019), DOI: 10.1002/ejoc.201801243

    Cover Image
    On the Stability of Disubstituted Cyclobutenes - A Computational Study
    Eur. J. Org. Chem., (2019), DOI: 10.1002/ejoc.201801854

    483. F. Plasser, S. Gómez, M. Menger, S. Mai, L. González
    Highly Efficient Surface Hopping Dynamics Using a Linear Vibronic Coupling Model
    Phys. Chem. Chem. Phys. 21, 57-69, (2019), DOI: 10.1039/C8CP05662E

    F. Plasser, S. Gómez, M. F. S. J. Menger, Sebastian Mai, L. González
    Highly Efficient Surface Hopping Dynamics Using a Linear Vibronic Coupling Model
    u:scholar Univie, (2019)

    This article is part of the themed collection:
    2018 PCCP HOT Articles, (2019)

    482. A. G. Dal-Bó, R. C. Duarte, R. Cercená, M. Peterson, J. Rafique, S. Saba, E. Zapp, E. Sangiogo Gil*, P. F. B. Gonçalves, F. S. Rodembusch, T. E. A. Frizon
    New Long-chain Donor-acceptor-donor Pyromellitic Diimide (PMDI) Derivatives. A Combined Theoretical and Experimental Study
    Dyes and Pigments 157, 143-150, (2019), DOI: 10.1016/j.dyepig.2018.04.053

    481. A. M. Wernbacher, M. Eichelbaum, T. Risse, S. Cap, A. Trunschke, R. Schlögl
    Operando Electrical Conductivity and Complex Permittivity Study on Vanadia Oxidation Catalysts
    J. Phys. Chem. C 123, 8005-8017, (2019), DOI: 10.1021/acs.jpcc.8b07417

    Cover Image
    Operando Electrical Conductivity and Complex Permittivity Study on Vanadia Oxidation Catalysts
    J. Phys. Chem. C 123, 7495-8468, (2019)

    480. J. P. Zobel, J. J. Nogueira, L. González
    Finite-Temperature Wigner Phase-Space Sampling and Temperature Effects on the Excited-State Dynamics of 2-Nitronaphthalene
    Phys. Chem. Chem. Phys. 21, 13906-13915, (2019), DOI: 10.1039/C8CP03273D

    479. P. Wolschann, A. Karpfen*
    BLUE-SHIFTED FORMYL C-H STRETCHING FREQUENCIES IN HYDROGEN-BONDED AND HALOGEN-BONDED COMPLEXES OF BENZALDEHYDE, N-BENZYLIDENEAMINE AND N-BENZYLIDENEMETHYLAMINE
    Wiadomości Chemiczne 73, 3-4, (2019)

    478. M. Gastegger, P. Marquetand
    "Molecular dynamics with neural-network potentials" in K.T. Schütt, S. Chmiela, A. von Lilienfeld, A. Tkatchenko, K. Tsuda, K.-R. Müller (Eds): Machine Learning for Quantum Simulations of Molecules and Materials
    (submitted), (2018)

    M. Gastegger, P. Marquetand
    Molecular dynamics with neural-network potentials
    arXiv:1812.07676 [physics.chem-ph], (2018)

    477. P.-O. Widmark, J. P. Zobel, V. P. Vysotskiy, T. Tsuchiya, V. Veryazov
    New Compact Density Matrix Averaged ANO Basis Sets for Relativistic Calculations
    J. Chem. Phys. 149, 194102, (2018), DOI: 10.1063/1.5047280

    476. S. Horton, Y. Liu, P. Chakraborty, P. Marquetand, T. Rozgonyi, S. Matsika, T. Weinacht
    Strong field vs weak field ionization pump-probe spectroscopy
    Phys. Rev. A 98, 053416, (2018), DOI: 10.1103/PhysRevA.98.053416

    475. M. De Vetta, O. Baig, D. Steen, J. J. Nogueira, L. González
    Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States
    Molecules 23, 2932, (2018), DOI: 10.3390/molecules23112932

    474. M. Pinheiro Jr., A. Das, A. J. A. Aquino, H. Lischka, F. B. C. Machado
    Interplay between aromaticity and radicaloid character in nitrogen-doped oligoacenes revealed by high-level multireference methods
    J. Phys. Chem. A 122, 9464-9473, (2018), DOI: 10.1021/acs.jpca.8b09046

    473. S. Mai, A. Mohamadzade, P. Marquetand, L. González, S. Ullrich
    Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil
    Molecules 23, 2836, (2018), DOI: 10.3390/molecules23112836

    472. L. Modesto-Costa, I. Borges, Jr, A. J. A. Aquino, H. Lischka
    Electronic structure theory gives insights into the higher efficiency of the PTB electron-donor polymers for organic photovoltaics in comparison with prototypical P3HT
    J. Chem. Phys. 149, 184905, (2018), DOI: 10.1063/1.5054919

    471. S. Mai, P. Marquetand, L. González
    Nonadiabatic Dynamics: The SHARC Approach
    Wiley Interdiscip. Rev. Comput. Mol. Sci. 8, e1370, (2018), DOI: 10.1002/wcms.1370

    Cover Image:
    Nonadiabatic Dynamics: The SHARC Approach
    Wiley Interdiscip. Rev. Comput. Mol. Sci. 8, (2018), DOI: 10.1002/wcms.1400

    470. M. Menger, F. Plasser, B. Mennucci, L. González
    Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme
    J. Chem. Theory Comput. 14, 6139-6148, (2018), DOI: 10.1021/acs.jctc.8b00763

    469. M. De Vetta, L. González, I. Corral
    The Role of Electronic Triplet States and High-Lying Singlet States in the Deactivation Mechanism of the Parent BODIPY: An ADC(2) and CASPT2 Study
    ChemPhotoChem 3, 727-738, (2018), DOI: 10.1002/cptc.201800169

    468. S. Mai, H. Gattuso, A. Monari, L. González
    Novel Molecular-Dynamics-Based Protocols for Phase Space Sampling in Complex Systems
    Frontiers in Chem. 6, 495, (2018), DOI: 10.3389/fchem.2018.00495

    467. M. Tromayer, P. Gruber, A. Rosspeintner, A. Ajami, W. Husinsky, F. Plasser, L. González, E. Vauthey, A. Ovsianikov, R. Liska
    Wavelength-Optimized Two-Photon Polymerization Using Initiators Based on Multipolar Aminostyryl-1,3,5-Triazines
    Sci. Rep. 8, 17273, (2018), DOI: 10.1038/s41598-018-35301-x

    466. B. DeHaven, D. Goodlett, A. Sindt, N. Noll, M. De Vetta, M. Smith, C. Martin, L. González, L. Shimizu
    Enhancing the Stability of Photogenerated Benzophenone Triplet Radical Pairs Through Supramolecular Assembly
    J. Am. Chem. Soc. 140, 13064-13070, (2018), DOI: 10.1021/jacs.8b08501

    465. L. L. Baldassari, A. C. Mantovani, S. Senoner, B. Maryasin, N. Maulide, D. S. Lüdtke
    Redox-Neutral Synthesis of Selenoesters by Oxyarylation of Selenoalkynes under Mild Conditions
    Org. Lett. 20, 5881-5885, (2018), DOI: 10.1021/acs.orglett.8b02544

    464. S. Mai, F. Plasser, P. Marquetand, L. González
    "General Trajectory Surface Hopping Method for Ultrafast Nonadiabatic Dynamics" in F. Lépine, M. J. J. Vrakking (Eds): Attosecond Molecular Dynamics
    RSC Theoretical and Computational Chemistry Series , Chapter 10, (2018), DOI: 10.1039/9781788012669-00348

    S. Mai, F. Plasser, P. Marquetand, L. González
    General Trajectory Surface Hopping Method for Ultrafast Nonadiabatic Dynamics
    Phaidra Univie, (2018)

    463. A. Das, M. Pinheiro Jr., F. B. C. Machado, A. J. A. Aquino, H. Lischka
    Tuning the Biradicaloid Nature of Polycyclic Aromatic Hydrocarbons: The Amazing Effect of Graphitic Nitrogen Doping in Zethrenes
    ChemPhysChem 19, 2492-2499, (2018), DOI: 10.1002/cphc.201800650

    462. A. Huijser, Q. Pan, D. van Duinen, M. Laursen, A. El Nahhas, P. Chabera, L. Freitag, L. González, Q. Kong, X. Zhang, K. Haldrup, W. Browne, G. Smolentsev, J. Uhlig
    Shedding Light on the Nature of Photoinduced States Formed in a Hydrogen Generating Supramolecular RuPt Photocatalyst by Ultrafast Spectroscopy
    J. Phys. Chem. A 122, 6396-6406, (2018), DOI: 10.1021/acs.jpca.8b00916

    461. R. Oost, J. D. Neuhaus, A. Misale, R. Meyrelles, L. F. Veiros, N. Maulide
    Catalyst-Dependent Selectivity in Sulfonium Ylide Cycloisomerization Reactions
    Chem. Sci. 9, 7091-7095, (2018), DOI: 10.1039/C8SC02815J

    460. H. Lischka, D. Nachtigallová, A. J. A. Aquino, P. G. Szalay, F. Plasser, F. B. C. Machado, M. Barbatti
    Multireference approaches for excited states of molecules
    Chem. Rev. 118(15) , 7293-7361, (2018), DOI: 10.1021/acs.chemrev.8b00244

    459. E. Heid, M. Heindl, P. Dienstl, C. Schröder
    Additive polarizabilities of halides in ionic liquids and organic solvents
    J. Chem. Phys. 149, 044302, (2018), DOI: 10.1063/1.5043156

    458. E. Pérez, P. A. Sánchez-Murcia, J. Jordaan, M. D. Blanco, J. M. Mancheño, F. Gago, J. Fernándes-Lucas
    Enzymatic synthesis of therapeutic nucleosides using a highly versatile purine nucleoside 2'-deoxyribosyltransferase from Trypanosoma brucei
    ChemCatChem 10, 4406-4416, (2018), DOI: 10.1002/cctc.201800775

    457. L. González, M. Alcamí, F. Martín
    Preface, Special Issue: Tribute to Manuel Yáñez and Otilia Mó
    J. Phys. Chem. A 122, 5671-5672, (2018), DOI: 10.1021/acs.jpca.8b03669

    456. J. J. Nogueira, S. Rossbach, C. Ochsenfeld, L. González
    Effect of DNA Environment on Electronically Excited States of Methylene Blue Evaluated by a Three-Layered QM/QM/MM ONIOM Scheme
    J. Chem. Theory Comput. 14, 4298-4308, (2018), DOI: 10.1021/acs.jctc.8b00185

    455. M. De Vetta, L. González, J. J. Nogueira
    Hydrogen Bonding Regulates the Rigidity of Liposome-Encapsulated Chlorin Photosensitizers
    ChemistryOpen 7, 475-483, (2018), DOI: 10.1002/open.201800050

    454. L. Almagro, D. Hernández-Castillo, O. Ortiz, D. Alonso, A. Ruiz, J. Coro, M. Ángeles Herranz, D. Molero, R. Martínez-Álvarez, M. Suárez, N. Martín
    Steroid-Fullerene Hybrids from Epiandrosterone: Synthesis, Characterization and Theoretical Study
    Eur. J. Org. Chem. 2018, 4512-4522, (2018), DOI: 10.1002/ejoc.201800622

    Cover Image:
    Steroid-Fullerene Hybrids from Epiandrosterone: Synthesis, Characterization and Theoretical Study
    Eur. J. Org. Chem. 2018(33), 4499, (2018), DOI: 10.1002/ejoc.201801252

    453. J. Wen, B. Han, Z. Havlas, J. Michl
    An MS-CASPT2 Calculation of the Excited Electronic States of an Axial Difluoroborondipyrromethene (BODIPY) Dimer
    J. Chem. Theory Comput. 14, 4291-4297, (2018), DOI: 10.1021/acs.jctc.8b00136

    452. J. Del Arco, P. A. Sánchez-Murcia, J. M. Mancheño, F. Gago, J. Fernández-Lucas
    Characterization of an atypical, thermostable, organic solvent- and acid-tolerant 2'-deoxyribosyltransferase from Chroococcidiopsis thermalis
    Appl. Microbiol. Biotechnol. 102(16) , 6947-6957, (2018), DOI: 10.1007/s00253-018-9134-y

    451. S. Gil-Guerrero, N. Ramos-Berdullas and M. Mandado
    Can aromaticity enhance the electron transport in molecular wires?
    Org. Electron. 61, 177-184, (2018), DOI: 10.1016/j.orgel.2018.05.043

    450. T. Schnappinger, M. Marazzi, S. Mai, A. Monari, L. González, R. de Vivie-Riedle
    Intersystem Crossing as a Key Component of the Non-Adiabatic Relaxation Dynamics of Bithiophene and Terthiophene
    J. Chem. Theory Comput. 14, 4530-4540, (2018), DOI: 10.1021/acs.jctc.8b00492

    T. Schnappinger, M. Marazzi, S. Mai, A. Monari, L. González, R. de Vivie-Riedle
    Intersystem Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of Bithiophene and Terthiophene
    Phaidra Univie, (2018)

    449. N. Ramos-Berdullas, S. Gil-Guerrero and M. Mandado
    Transmission channels in the time-energy uncertainty relation approach to molecular conductance: Symmetry rules for the electron transport in molecules
    Int. J. Quantum Chem. 118(20) , e25651, (2018), DOI: 10.1002/qua.25651

    448. B. Maryasin, P. Marquetand, N. Maulide
    Machine Learning for Organic Synthesis: Robots Replacing Chemists?
    Angew. Chem. Int. Ed. 57, 6978-6980, (2018), DOI: 10.1002/anie.201803562

    447. J. P. Zobel, M. Heindl, J. J. Nogueira, L. González
    Vibrational Sampling and Solvent Effects on the Electronic Structure of the Absorption Spectrum of 2-Nitronaphthalene
    J. Chem. Theory Comput. 14, 3205-3217, (2018), DOI: 10.1021/acs.jctc.8b00198

    446. F. L. Coelho, C. Á. Braga, G. M. Zanotto, E. Sangiogo Gil*, L. F. Campo, L. F., P. F. B. Gonçalves, F. S. Rodembusch, F. S. Santos
    Low pH Optical Sensor Based on Benzothiazole Azo Dyes
    Sens. Actuators B Chem. 259, 514-525, (2018), DOI: 10.1016/j.snb.2017.12.097

    445. J. Tarábek, J. Wen, P. I. Dron, L. Pospíšil, J. Michl
    EPR Spectroscopy of Radical Ions of a 2,3-Diamino-1,4-naphthoquinone Derivative
    J. Org. Chem. 83, 5474-5479, (2018), DOI: 10.1021/acs.joc.8b00398

    444. B. Maryasin, D. Kaldre, R. Galaverna, S. Ruider, M. Drescher, H. Kählig, L. González, M. Eberlin, I. Jurberg, N. Maulide
    Unusual Mechanisms in Claisen Rearrangements: Ionic Fragmentation and Apparent Meta-Selective Arylation
    Chem. Sci. 9, 4124-4131, (2018), DOI: 10.1039/C7SC04736C

    443. M. Fumanal, F. Plasser, S. Mai, C. Daniel, E. Gindensperger
    Interstate vibronic coupling constants between electronic excited states for complex molecules
    J. Chem. Phys. 148, 124119, (2018), DOI: 10.1063/1.5022760

    M. Fumanal, F. Plasser, S. Mai, C. Daniel, E. Gindensperger
    Interstate vibronic coupling constants between electronic excited states for complex molecules
    arXiv:1803.11360 [physics.chem-ph], (2018)

    442. M. Gastegger, L. Schwiedrzik, M. Bittermann, F. Berzsenyi, P. Marquetand
    wACSF - Weighted Atom-Centered Symmetry Functions as descriptors in machine learning potentials
    J. Chem. Phys. 148, 241709, (2018), DOI: 10.1063/1.5019667

    M. Gastegger, L. Schwiedrzik, M. Bittermann, F. Berzsenyi, P. Marquetand
    wACSF - Weighted Atom-Centered Symmetry Functions as descriptors in machine learning potentials
    arXiv:1712.05861 [physics.chem-ph], (2017)

    441. J. Kaleta, J. Wen, T. F. Magnera, P. I. Dron, C. Zhu, J. Michl
    Structure of a Monolayer of Molecular Rotors on Aqueous Subphase from Grazing-Incidence X-Ray Diffraction
    Proc. Natl. Acad. Sci. U.S.A. 115, 9373-9378, (2018), DOI: 10.1073/pnas.1712789115

    440. J. Wen, T. Uto, J. Chalupský, D. Casher, G. Raabe, J. Fleischhauer, T. Yanai, H. Tsuji, K. Komatsu, J. Michl
    Magnetic circular dichroism of an unaromatic planar [8]annulene
    J. Phys. Org. Chem. 31, e3854, (2018), DOI: 10.1002/poc.3854

    439. J.J. Nogueira, L. González
    Computational Photophysics in the Presence of an Environment
    Annu. Rev. Phys. Chem. 69, 473-497, (2018), DOI: 10.1146/annurev-physchem-050317-021013

    438. M. De Vetta, M. Menger, J. J. Nogueira, L. González
    Solvent Effects on Electronically Excited States: QM/Continuum vs QM/Explicit Models
    J. Phys. Chem. B 122, 2975-2984, (2018), DOI: 10.1021/acs.jpcb.7b12560

    437. M. Ruiz-Santaquiteria, S. de Castro, M. A.Toro, H. de Lucio, K. Jesús-Gutiérrez, P. A. Sánchez-Murcia, M. Á. Jiménez, F. Gago, A. Jiménez-Ruiz, M. -J. Camarasa, S. Velázquez
    Trypanothione reductase inhibition and anti-leishmanial activity of all-hydrocarbon stapled α-helical peptides with improved proteolytic stability
    Eur. J. Med. Chem. 149, 238-247, (2018), DOI: 10.1016/j.ejmech.2018.02.071

    436. S. Mai, F. Plasser, J. Dorn, M. Fumanal, C. Daniel, L. González
    Quantitative Wave Function Analysis for Excited States of Transition Metal Complexes
    Coord. Chem. Rev. 361, 74-97, (2018), DOI: 10.1016/j.ccr.2018.01.019

    S. Mai, F. Plasser, J. Dorn, M. Fumanal, C. Daniel, L. González
    Quantitative Wave Function Analysis for Excited States of Transition Metal Complexes
    arXiv:1711.10707 [physics.chem-ph], (2017)

    435. J. P. Zobel, J. J. Nogueira, L. González
    The Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene
    Chem. Eur. J. 24, 5379-5387, (2018), DOI: 10.1002/chem.201705854

    434. P. A. Sánchez-Murcia, J. J. Nogueira, L. González
    Exciton Localization on Ru-Based Photosensitizers Induced by Binding to Lipid Membranes
    J. Phys. Chem. Lett. 9, 683-688, (2018), DOI: 10.1021/acs.jpclett.7b03357

    433. P. Torres-Salas, V. Bernal, F. López-Gallego, J. Martínez-Crespo, P. A. Sánchez-Murcia, V. Barrera, R. Morales-Jiménez, A García-Sánchez, A. Mañas-Fernández, J. M. Seoane, M. Sagrera Polo, J. D. Miranda, J. Calvo, S. Huertas, J. L. Torres, A. Alcalde-Bascones, S. González-Barrera, F. Gago, A. Morreale, M. del Mar González-Barroso
    Engineering Erg10 thiolase from Saccharomyces cerevisiae as a synthetic toolkit for the production of branched-chain alcohols
    8 , 1338-1348, (2018), DOI: 10.1021/acs.biochem.7b01186

    432. Y.-T. Ma, Y. Yang, P. Cai, D.-Y. Sun, P. A. Sánchez-Murcia, X.-Y. Zhang, W.-Q. Jia, L. Lei, M. Guo, F. Gago, H. Wang, W.-S. Fang
    A series of enthalpically optimized docetaxel analogues exhibiting enhanced antitumor activity and water solubility
    J. Nat. Prod. 81, 524-533, (2018), DOI: 10.1021/acs.jnatprod.7b00857

    431. S. A. Mewes, F. Plasser, A. Krylov, A. Dreuw
    Benchmarking excited-state calculations using exciton properties
    J. Chem. Theory Comput. 14, 710-725, (2018), DOI: 10.1021/acs.jctc.7b01145

    430. A. Pinto, D. Kaiser, B. Maryasin, G. di Mauro, L. González, N. Maulide
    Hydrative Aminoxylation of Ynamides: One Reaction, Two Mechanisms
    Chem. Eur. J. 24, 2515-2519, (2018), DOI: 10.1002/chem.201706063

    429. C. Rauer, J. J. Nogueira, P. Marquetand, L. González
    Stepwise Photosensitized Thymine Dimerization Mediated by an Exciton Intermediate
    Monatsh. Chem. 149, 1-9, (2018), DOI: 10.1007/s00706-017-2108-4

    428. V. Krewald, L. González
    A Valence-Delocalised Osmium Dimer Capable of Dinitrogen Photocleavage: Ab Initio Insights into its Electronic Structure
    Chem. Eur. J. 24, 5112-5123, (2018), DOI: 10.1002/chem.201704651

    427. J. Pecak, M. Glatz, B. Stöger, R. Bittner, H. Hoffmann, A. Atkins, L. González, K. Kirchner
    Visible Light-Induced Cis/Trans Isomerization of Dicarbonyl Fe(II) PNP Pincer Complexes
    Polyhedron 143, 94-98, (2018), DOI: 10.1016/j.poly.2017.08.040

    426. L. Stojanovic, S. Aziz, R. Hilal, F. Plasser, T. Niehaus, M. Barbatti
    Nonadiabatic dynamics of cycloparaphenylenes with TD-DFTB surface hopping
    J. Chem. Theory Comput. 13, 5846-5860, (2017), DOI: 10.1021/acs.jctc.7b01000

    425. F. Talotta, J-L. Heully, F. Alary, I. Dixon, L. González, M. Boggio-Pasqua
    Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from a MS-CASPT2 Study
    J. Chem. Theory Comput. 13, 6120-6130, (2017), DOI: 10.1021/acs.jctc.7b00982

    424. S. Mai, F. Plasser, M. Pabst, F. Neese, A. Köhn, L. González
    Surface Hopping Dynamics Including Intersystem Crossing Using the Algebraic Diagrammatic Construction Method
    J. Chem. Phys. 147, 184109, (2017), DOI: 10.1063/1.4999687

    S. Mai, F. Plasser, M. Pabst, F. Neese, A. Köhn, L. González
    Surface Hopping Dynamics Including Intersystem Crossing Using the Algebraic Diagrammatic Construction Method
    arXiv:1901.03241 [physics.chem-ph], (2017)

    423. H. de Lucio, A. M. Gamo, M. Ruiz-Santaquiteria, S. de Castro, P. A. Sánchez-Murcia, M. A. Toro, K. J. Gutiérrez, F. Gago, A. Jiménez-Ruiz, M.-J. Camarasa, S. Velázquez
    Improved proteolytic stability and potent activity against Leishmania infantum trypanothione reductase of α/β-peptide foldamers conjugated to cell-penetrating peptides
    Eur. J. Med. Chem. 140, 615-623, (2017), DOI: 10.1016/j.ejmech.2017.09.032

    422. X.-A. Yuan, J. Wen, D. Zheng, J. Ma
    Simulations of Absorption Spectra of Conjugated Oligomers: Role of Planar Conformation and Aggregation in Condensed Phase
    Mol. Phys. 113, 910-926, (2017), DOI: 10.1080/00268976.2017.1402967

    421. F. Plasser, S. Mewes, A. Dreuw, L. González
    Detailed Wavefunction Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene
    J. Chem. Theory Comput. 13, 5343-5353, (2017), DOI: 10.1021/acs.jctc.7b00718

    F. Plasser, S. A. Mewes, A. Dreuw, L. González
    Detailed Wavefunction Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene
    u:scholar Univie, (2017)

    420. V. Bonnaillie-Noel, B. Helffer, T. Hoffmann-Ostenhof
    Nodal domains, spectral minimal partitions and their relation to Aharonov-Bohm operators
    IAMP News Bulletin , , (2017)

    419. S. Mai, H. Gattuso, M. Fumanal, A. Muñoz-Losa, A. Monari, C. Daniel, L. González
    Excited-States of a Rhenium Carbonyl Diimine Complex: Solvation Models, Spin-Orbit Coupling, and Vibrational Sampling Effects
    Phys. Chem. Chem. Phys. 19, 27240-27250, (2017), DOI: 10.1039/C7CP05126C

    This article is part of the themed collection:
    2017 PCCP HOT Articles, (2017)

    418. A. Karpfen
    On the interaction of cyanoformaldehyde with HNO, HF, HCl, H2O, and CH3OH: A preference for orthogonal structures
    Comp. Theor. Chem. 1120, 34-45, (2017), DOI: 10.1016/j.comptc.2017.09.022

    417. P. A. Sánchez-Murcia, A. Cortés-Cabrera, F. Gago
    Structural rationale for the cross-resistance of tumor cells bearing the A399V variant of elongation factor eEF1A1 to the structurally unrelated didemnin B, ternatin, nannocystin A and ansatrienin B
    J. Comput. Aided Mol. Des. 31, 915-928, (2017), DOI: 10.1007/s10822-017-0066-x

    416. T. Schnappinger, P. Kölle, M. Marazzi, A. Monari, L. González, R. de Vivie-Riedle
    Ab Initio Molecular Dynamics of Thiophene: The Interplay of Internal Conversion and Intersystem Crossing
    Phys. Chem. Chem. Phys. 19, 25662-25670, (2017), DOI: 10.1039/C7CP05061E

    415. A. D. Powell, N. S. Dattani, R. F. K. Spada, F. B. C. Machado, H. Lischka, R. Dawes
    Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI
    J. Chem. Phys. 147, 094306, (2017), DOI: 10.1063/1.4990673

    414. A. J. Mota, J. Neuhold, M. Drescher, S. Lemouzy, L. González, N. Maulide
    Intramolecular Hydrogen Bonding in Conformationally Semi-Rigid α-Acylmethane Derivatives: a Theoretical NMR Study
    Org. Biomol. Chem. 15, 7572-7579, (2017), DOI: 10.1039/C7OB01834G

    413. S. Larimian, C. Lemell, V. Stummer, J.-W. Geng, S. Roither, D. Kartashov, L. Zhang, M.-X. Wang, Q. Gong, L.-Y. Peng, S. Yoshida, J. Burgdörfer, A. Baltuška, M. Kitzler, X. Xie
    Localizing high-lying Rydberg wave packets with two-color laser fields
    Phys. Rev. A. 96, 021403(R), (2017), DOI: 10.1103/PhysRevA.96.021403

    412. M. Gastegger, J. Behler, P. Marquetand
    Machine learning molecular dynamics for the simulation of infrared spectra
    Chem. Sci. 8, 6924-6935, (2017), DOI: 10.1039/C7SC02267K

    M. Gastegger, J. Behler, P. Marquetand
    Machine learning molecular dynamics for the simulation of infrared spectra
    arXiv:1705.05907 [physics.chem-ph], (2017)

    411. A. Atkins, F. Talotta,L. Freitag, M. Boggio-Pasqua, L. González
    Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes
    J. Chem. Theory Comput. 13, 4123-4145, (2017), DOI: 10.1021/acs.jctc.7b00379

    410. N. Crespo, P. A. Sánchez-Murcia, F. Gago, J. Cejudo-Sanches, M. A Galmes, J. Fernández-Lucas, J. M. Mancheño
    2'-Deoxyribosyltransferase from Leishmania mexicana, an efficient biocatalyst for one- pot, one-step synthesis of nucleosides from poorly soluble purine bases
    Appl. Microbiol. Biotechnol. 101, 7187-7200, (2017), DOI: 10.1007/s00253-017-8450-y

    409. A. Cortés-Cabrera, P. A. Sánchez-Murcia, F. Gago
    Making sense of the past: hyperstability of ancestral thioredoxins explained by free energy simulations
    Phys. Chem. Chem. Phys. 19, 23239-23246, (2017), DOI: 10.1039/C7CP03659K

    408. A. J. Atkins, L. González
    Trajectory Surface-Hopping Dynamics Including Intersystem Crossing in [Ru(bpy)3]2+
    J. Phys. Chem. Lett. 8, 3840-3845, (2017), DOI: 10.1021/acs.jpclett.7b01479

    407. A. Zhao, P. Sándor, V. Tagliamonti, T. Rozgonyi, P. Marquetand, T. Weinacht
    Ionic dynamics underlying strong-field dissociative molecular ionization
    Phys. Rev. A 96, 023404, (2017), DOI: 10.1103/PhysRevA.96.023404

    406. M. Ruiz-Santaquiteria, P. A. Sánchez-Murcia, M. A. Toro, H. de Lucio, K. Jesús Gutiérrez, S. de Castro, F. A. C. Carneiro, F. Gago, A. Jiménez-Ruiz, M.-J. Camarasa, S. Velázquez
    First example of peptides targeting the dimer interface of Leishmania infantum trypanothione reductase with potent in vitro antileishmanial activity
    Eur. J. Med. Chem. 135, 49-59, (2017), DOI: 10.1016/j.ejmech.2017.04.020

    405. C. Oliva, P. A. Sánchez-Murcia, E. Rico, A. Bravo, M. Menéndez, F. Gago, A. Jiménez-Ruiz
    Structure-based domain assignment in Leishmania infantum EndoG: characterization of a pH-dependent regulatory switch and a C-terminal extension that largely dictates DNA substrate preferences
    Nucleic Acids Research 45, 9030-9045, (2017), DOI: 10.1093/nar/gkx629

    404. V. Tagliamonti, B. Kaufman, A. Zhao, T. Rozgonyi, P. Marquetand, T. Weinacht
    Time-resolved measurement of internal conversion dynamics in strong-field molecular ionization
    Phys. Rev. A 96, 021401(R), (2017), DOI: 10.1103/PhysRevA.96.021401

    403. M. M. González, D. Hernández-Castillo, L. A. Montero-Cabrera, R. A. Miranda-Quintana
    Geometrical distortions and charge transfer in munchnöne regio-selectivity: A conceptual density functional study
    Int. J. Quantum Chem. 117, e25444, (2017), DOI: 10.1002/qua.25444

    402. G. Di Mauro, B. Maryasin, D. Kaiser, S. Shaaban, L. González, N. Maulide
    Mechanistic Pathways in Amide Activation: Flexible Synthesis of Oxazoles and Imidazoles
    Org. Lett. 19, 3815-3818, (2017), DOI: 10.1021/acs.orglett.7b01678

    401. T. Rosenau, A. Potthast, N. S. Zwirchmayr, H. Hettegger, F. Plasser, T. Hosoya, M. Bacher, K. Krainz, T. Dietz
    Chromophores from hexeneuronic acids: identification of HexA-derived chromophores
    Cellulose 24, 3671-3687, (2017), DOI: 10.1007/s10570-017-1397-4

    400. M. Oppel, L. González
    Moleküle im Gebirge
    NiU-Chemie 160, 8-12, (2017)

    399. M. F.S.J. Menger, S. Caprasecca, B. Mennucci
    Excited state gradients in polarizable QM/MM models: an induced dipole formulation
    J. Chem. Theory Comput. 13, 3778-3786, (2017), DOI: 10.1021/acs.jctc.7b00475

    398. M. Pinheiro, Jr, L. F. A. Ferrão, F. Bettanin, A. J. A. Aquino, F. B. C. Machado, H. Lischka
    How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen
    Phys. Chem. Chem. Phys. 19, 19225-19233, (2017), DOI: 10.1039/C7CP03198J

    397. I. Georgieva A.J. A. Aquino, N. Trendafilova, H. Lischka
    High-level ab initio absorption spectra simulations of neutral, anionic and neutral+ chromophore of green fluorescence protein chromophore models in gas phase and solution photochemistry and photobiology
    Photochem Photobiol 93, 1356-1367, (2017), DOI: 10.1111/php.12778

    396. P. Kautny, F. Glöcklhofer, T. Kader, J.-M. Mewes, B. Stoeger, J. Fröhlich, D. Lumpi, F. Plasser
    Charge transfer states in triazole linked donor-acceptor materials: strong effects of chemical modifications and solvation
    Phys. Chem. Chem. Phys. 19, 18055-18067, (2017), DOI: 10.1039/C7CP01664F

    395. P. Marquetand
    Habilitation Thesis: Molecules and Light
    University of Vienna , , (2017)

    394. J. J. Nogueira, F. Plasser, L. González
    Electronic Delocalization, Charge Transfer and Hypochromism in the UV Absorption Spectrum of Polyadenine Unravelled by Multiscale Computations and Quantitative Wavefunction Analysis
    Chem. Sci. 8, 5682-5691, (2017), DOI: 10.1039/C7SC01600J

    J. J. Nogueira, F. Plasser, L. González
    Electronic Delocalization, Charge Transfer and Hypochromism in the UV Absorption Spectrum of Polyadenine Unravelled by Multiscale Computations and Quantitative Wavefunction Analysis
    u:scholar Univie, (2017)

    393. J. Sánchez-Rodríguez, A. Mohamadzade, S. Mai, B. Ashwood, M. Pollum, P. Marquetand, L. González, C. Crespo-Hernández, S. Ullrich
    2-Thiouracil Intersystem Crossing Photodynamics Studied by Wavelength-Dependent Photoelectron and Transient Absorption Spectroscopies
    Phys. Chem. Chem. Phys. 19, 19756-19766, (2017), DOI: 10.1039/C7CP02258A

    392. R. A. Miranda-Quintana, M. M. González, D. Hernández-Castillo, L. A. Montero-Cabrera, P. W. Ayers, C. Morell
    Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study
    J. Mol. Model. 23, 236, (2017), DOI: 10.1007/s00894-017-3382-0

    391. M. Mašát, J. Wen, Z. Sofer, J. Michl
    Low-Temperature PM IRRAS of a Monolayer on Au: Spectra of C18D37SH
    Langmuir 33, 5613-5616, (2017), DOI: 10.1021/acs.langmuir.7b00293

    390. S. Chopra, F. Plasser
    UV absorption in metal decorated boron nitride flakes: a theoretical analysis of excited states
    Mol. Phys. 115, 2469-2477, (2017), DOI: 10.1080/00268976.2017.1324646

    389. J. Kaleta, L. Bednárová, M. Cížková, J. Wen, E. Kaletová, J. Michl
    IR Spectra of n-Bu4M (M = Si, Ge, Sn, Pb), n-BuAuPPh3-d15, and "n-Bu" on a Gold Surface
    J. Phys. Chem. A 121, 4619-4625, (2017), DOI: 10.1021/acs.jpca.7b03404

    388. V. Tona, B. Maryasin, A. de la Torre, J. Sprachmann, L. González, N. Maulide
    Direct Regioselective Synthesis of Tetrazolium Salts by Activation of Secondary Amides Under Mild Conditions
    Org. Lett. 19, 2662-2665, (2017), DOI: 10.1021/acs.orglett.7b01004

    387. S. Mai, B. Ashwood, M. Pollum, P. Marquetand, C. E. Crespo-Hernández, L. González
    Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine
    J. Phys. Chem. B. 121, 5187-5196, (2017), DOI: 10.1021/acs.jpcb.7b02715

    S. Mai, B. Ashwood, M. Pollum, P. Marquetand, C. E. Crespo-Hernández, L. González
    Correction to "Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine"
    J. Phys. Chem. B., (2024), DOI: 10.1021/acs.jpcb.4c07835

    386. A. Das, T. Müller, F. Plasser, D. B. Krisiloff, E. A. Carter, H. Lischka
    Local electron correlation treatment in extended multireference calculations: effect of acceptor-donor substituents on the biradical character of the polycyclic aromatic hydrocarbon heptazethrene
    J. Chem. Theory Comput. 13, 2612-2622, (2017), DOI: 10.1021/acs.jctc.7b00156

    385. J. Egli, C. Siebler, B. Maryasin, R. S. Erdmann, C. Bergande, C. Ochsenfeld, H. Wennemers
    pH-Responsive Aminoproline-Containing Collagen Triple Helices
    Chem. Eur. J. 23, 7938-7944, (2017), DOI: 10.1002/chem.201701134

    384. H. Pasalic, A. J. A. Aquino, D. Tunega, G. Haberhauer, M. H. Gerzabek, H. Lischka
    Cation-π interactions in competition with cation microhydration: A theoretical study of alkali metal cation-pyrene complexes
    J. Mol. Model. 23, 131, (2017), DOI: 10.1007/s00894-017-3302-3

    383. F. Peccati, S. Mai, L. González
    Insights into the Deactivation of 5-Bromouracil after Ultraviolet Excitation
    Phil. Trans. R. Soc. A 375, 20160202, (2017), DOI: 10.1098/rsta.2016.0202

    382. A. Karpfen
    On the structure of the H2CO-HNO dimer: Planar or orthogonal?
    Comp. Theor. Chem. 1108, 10-17, (2017), DOI: 10.1016/j.comptc.2017.02.031

    381. S. A. Mewes, F. Plasser, A. Dreuw
    Universal exciton size in organic polymers is determined by non-local orbital exchange in TDDFT
    J. Phys. Chem. Lett. 8, 1205-1210, (2017), DOI: 10.1021/acs.jpclett.7b00157

    380. C. Wiebeler, F. Plasser, G. J. Hedley, A. Ruseckas, I. D. W. Samuel, S. Schumacher
    Ultrafast electronic energy transfer in an orthogonal molecular dyad
    J. Phys. Chem. Lett. 8, 1086-1092, (2017), DOI: 10.1021/acs.jpclett.7b00089

    379. J. J. Nogueira, A. Corani, A. El Nahhas, A. Pezzella, M. d'Ischia, L. González, V. Sundström
    Sequential Proton-Coupled Electron Transfer Mediates Excited State Deactivation of a Eumelanin Building Block
    J. Phys. Chem. Lett. 8, 1004-1008, (2017), DOI: 10.1021/acs.jpclett.6b03012

    378. J. J. Nogueira, M. Meixner, M. Bittermann, L. González
    Impact of Lipid Environment on Photodamage Activation of Methylene Blue
    ChemPhotoChem 1, 178-182, (2017), DOI: 10.1002/cptc.201600062

    377. S. Gómez, M. Oppel, L. González
    Discrimination of 1,1-Difluoroethylene Nuclear Spin Isomers in the Presence of Non-Adiabatic Coupling Terms
    Chem. Phys. Lett. 683, 205-210, (2017), DOI: 10.1016/j.cplett.2017.03.022

    376. J. Czapla-Masztafiak, J. J. Nogueira, E.Lipiec, W. Kwiatek, B. Wood, G. Deacon, Y. Kayser, D. Abreu Fernandes, M. Pavliuk, J. Szlachetko, L. González, J. Sá
    Direct Determination of Metal Complexes Interaction with DNA by Atomic Telemetry and Multiscale Molecular Dynamics
    J. Phys. Chem. Lett. 8, 805-811, (2017), DOI: 10.1021/acs.jpclett.7b00070

    Spotlight:
    J. Phys. Chem. Lett. 8, 889, (2017), DOI: 10.1021/acs.jpclett.7b00298

    375. A. Luzanov, F. Plasser, A. Das, H. Lischka
    Evaluation of the quasi correlated tight-binding (QCTB) model for describing polyradical character in polycyclic hydrocarbons
    J. Chem. Phys. 146, 064106, (2017), DOI: 10.1063/1.4975196

    374. P. Charron, B. Helffer, T. Hoffmann-Ostenhof
    Pleijel's theorem for Schrödinger operators with radial potentials
    Annales mathématiques du Québec , , (2017), DOI: 10.1007/s40316-017-0078-x

    373. J. P. Zobel, J. J. Nogueira, L. González
    The IPEA Dilemma in CASPT2
    Chem. Sci. 8, 1482-1499, (2017), DOI: 10.1039/C6SC03759C

    372. S. Larimian, S. Erattupuzha, S. Mai, P. Marquetand, L. González, A. Baltuška, M. Kitzler, X. Xie
    Molecular Oxygen Observed by Direct Photoproduction from Carbon Dioxide
    Phys. Rev. A 95, 011404, (2017), DOI: 10.1103/PhysRevA.95.011404

    S. Larimian, S. Erattupuzha, S. Mai, P. Marquetand, L. González, A. Baltuška, M. Kitzler, X. Xie
    Direct Observation of Molecular Oxygen Production from Carbon Dioxide
    arXiv:1604.07582 [physics.chem-ph], (2017)

    371. A. Borin, S. Mai, P. Marquetand, L. González
    Ab Initio Molecular Dynamics Relaxation and Intersystem Crossing Mechanisms of 5-Azacytosine
    Phys. Chem. Chem. Phys. 19, 5888-5894, (2017), DOI: 10.1039/C6CP07919A

    A. Borin, S. Mai, P. Marquetand, L. González
    Ab Initio Molecular Dynamics Relaxation and Intersystem Crossing Mechanisms of 5-Azacytosine
    arXiv:1901.03222 [physics.chem-ph], (2017)

    370. W. Li, Q. Peng, H. Ma, J. Wen, J. Ma, L. A. Peteanu, Z. Shuai
    Theoretical Investigations on the Roles of Intramolecular Structure Distortion versus Irregular Intermolecular Packing in Optical Spectra of 6T Nanoparticles
    Chem. Mater. 29, 2513-2520, (2017), DOI: 10.1021/acs.chemmater.6b04210

    369. D. Kaldre, B. Maryasin, D. Kaiser, O. Gajsek, L. González, N. Maulide
    An Asymmetric Redox Arylation: Chirality Transfer from Sulfur to Carbon via a Sulfonium [3,3]-Rearrangement
    Angew. Chem. Int. Ed. 56, 2212-2215, (2017), DOI: 10.1002/anie.201610105

    D. Kaldre, B. Maryasin, D. Kaiser, O. Gajsek, L. González, N. Maulide
    Asymmetrische Redoxarylierung: Chiralitätstransfer von Schwefel zu Kohlenstoff durch sigmatrope Sulfonium-[3,3]-Umlagerung
    Angew. Chem. 129, 2248-2252, (2017), DOI: 10.1002/ange.201610105

    368. S. Mai, M. Richter, P. Marquetand, L. González
    The DNA Nucleobase Thymine in Motion - Intersystem Crossing Simulated with Surface Hopping
    Chem. Phys. 482, 9-15, (2017), DOI: 10.1016/j.chemphys.2016.10.003

    S. Mai, M. Richter, P. Marquetand, L. González
    The DNA Nucleobase Thymine in Motion - Intersystem Crossing Simulated with Surface Hopping
    arXiv:1610.04436 [physics.chem-ph], (2016)

    367. R. Nieman, A. Das, A. A. J. Aquino, R. G. Amorim, F. B. C. Machado, H. Lischka
    Single and double carbon vacancies in pyrene as first models for graphene defects: A survey of the chemical reactivity toward hydrogen
    Chem. Phys. 482, 346-354, (2017), DOI: 10.1016/j.chemphys.2016.08.007

    366. P. Marquetand, J. J. Nogueira, S. Mai, F. Plasser, L. González
    Challenges in Simulating Light-Induced Processes in DNA
    Molecules 22, 49, (2017), DOI: 10.3390/molecules22010049

    P. Marquetand, J. J. Nogueira, S. Mai, F. Plasser, L. González
    Challenges in Simulating Light-Induced Processes in DNA
    u:scholar Univie, (2016)

    365. B. Holzer, J. Bintinger, D. Lumpi, C. Choi, Y. Kim, B. Stöger, C. Hametner, M. Marchetti-Deschmann, F. Plasser, E. Horkel, I. Kymissis, J. Fröhlich
    Color fine tuning of optical materials through rational design
    ChemPhysChem 18, 549-563, (2017), DOI: 10.1002/cphc.201601204

    364. C. Trigili, I. Barasoain, P. A. Sánchez-Murcia, A. Canales, N. M. Gardner, G. J. Naylor, E. Gómez, F. Gago, A. E. Prota, I. Paterson, O. Steinmetz, F. Díaz
    Structural determinants for the interaction of the dictyostatin chemotype with tubulin and molecular basis for the synergistic effect with paclitaxel
    ACS Omega 1, 1192-1204, (2016), DOI: 10.1021/acsomega.6b00317

    363. X. Xie, S. Roither, D. Kartashov, L. Zhang, A. Baltuška, M. Kitzler
    Channel-resolved subcycle interferences of electron wave packets emitted from H2 in two-color laser fields
    High Power Laser Science and Engineering 4, e40, (2016), DOI: 10.1017/hpl.2016.40

    362. X. Chen, S. Ruider, R. Hartmann, L. González, N. Maulide
    Metal-Free Meta-Selective Alkyne Oxyarylation with Pyridine N-Oxides: Rapid Assembly of Metyrapone Analogues
    Angew. Chem. Int. Ed. 55, 15424-15428, (2016), DOI: 10.1002/anie.201607988

    X. Chen, S. Ruider, R. Hartmann, L. González, N. Maulide
    Metallfreie meta-selektive Oxyarylierung von Alkinen mit Pyridin-N-oxiden: schnelle Synthese von Metyrapon-Analoga
    Ang. Chem. 128, 15650-15654, (2016), DOI: 10.1002/ange.201607988

    361. J. Gutiérrez-Fernández, M. Saleh, M. Alcorlo, A. Gómez, D. Pantoja-Uceda, M. A. Treviño, F. Voß, S. Galán-Bartual, P. A. Sánchez-Murcia, F. Gago, M. Bruix, S. Hammerschmidt, J. A. Hermoso
    Modular architecture and unique recognition features in the modular CbpL contributing to pneumococcal pathogenesis
    Sci. Rep. 6, 38094, (2016), DOI: 10.1038/srep38094

    360. S. Hazra, R. Meyrelles,A. J. Charmier, P. Rijo, M. F. C. G. Silva, A. J. L. Pombeiro
    N–H⋯O and N–H⋯Cl Supported 1D Chains of Heterobimetallic CuII/NiII–SnIV Cocrystals
    Dalton Trans. 45, 17929-17938, (2016), DOI: 10.1039/C6DT03118H

    359. S. Mai, N. Dunn, L. Martinez-Fernandez, M. Pollum, P. Marquetand, I. Corral, C. Crespo-Hernández, L. González
    The Origin of Efficient Triplet State Population in Sulfur-Substituted Nucleobases
    Nat. Commun. 7, 13077, (2016), DOI: 10.1038/ncomms13077

    358. P. A. Sánchez-Murcia, J. A. Bueren, M. Camacho-Artacho, A. Cortés-Cabrera, F. Gago
    Stepwise simulation of 4-methylidene-imidazole-5-one (MIO) biogenesis in histidine ammonia lyase
    41 , 5854-5864, (2016), DOI: 10.1021/acs.biochem.6b00744

    357. C. Rauer, J. J. Nogueira, P. Marquetand, L. González
    Cyclobutane Thymine Photodimerization Mechanism Revealed by Nonadiabatic Molecular Dynamics
    J. Am. Chem. Soc. 138, 15911-15916, (2016), DOI: 10.1021/jacs.6b06701

    356. A. Losada, M. J. Muñoz-Alonso, C. García, P. A. Sánchez-Murcia, J. F. Martínez-Leal, J. M. Domínguez, M. P. Lillo, F. Gago, C. M. Galmarini
    Translation elongation factor eEF1A2 is a novel anticancer target for the marine natural product plitidepsin
    Sci. Rep. 6, 35100, (2016), DOI: 10.1038/srep35100

    355. S. Larimian, S. Erattupuzha, C. Lemell, S. Yoshida, S. Nagele, R. Maurer, A. Baltuška, J. Burgdörfer, M. Kitzler, X. Xie
    Coincidence spectroscopy of high-lying Rydberg states produced in strong laser fields
    Phys. Rev. A 94, 033401, (2016), DOI: 10.1103/PhysRevA.94.033401

    354. I. Borges, Jr, E. Uhl, L. Modesto-Costa, A. J. A. Aquino, H. Lischka
    Insight into the excited state electronic and structural properties of the organic photovoltaic donor polymer Poly(thieno[3,4-b]-thiophene benzodithiophene) by means of ab initio and density functional theory.
    J. Phys. Chem. C 120, 21818-21826, (2016), DOI: 10.1021/acs.jpcc.6b07689

    353. V. Tona, A.de la Torre, M. Padmanaban, S. Ruider, L. González, N. Maulide
    Divergent Ynamide Reactivity in the Presence of Azides - An Experimental and Computational Study
    Chem. Sci. 7, 6032-6040, (2016), DOI: 10.1039/C6SC01945E

    352. C. Genes, H. de Lucio, P. A. Sánchez-Murcia, F. Gago, N. Fasel, A. Jiménez- Ruiz
    Pro-death activity of a BH3 domain in an aquaporin from the protozoan parasite Leishmania
    Cell Death Disease 7, e2318, (2016), DOI: 10.1038/cddis.2016.229

    351. F. Plasser, L. González
    Communication: Unambiguous Comparison of Many-Electron Wavefunctions through their Overlaps
    J. Chem. Phys. 145, 021103, (2016), DOI: 10.1063/1.4958462

    350. P. I. Dron, K. Zhao, J. Kaleta, Y. Q. Shen, J. Wen, R. K. Shoemaker, C. T. Rogers, J. Michl
    Bulk Inclusions of Pyridazine-Based Dipolar Molecular Rotors in Tris(o-phenylene) cyclotriphosphazene
    Adv. Funct. Mater. 26, 5718-5732, (2016), DOI: 10.1002/adfm.201600437

    349. N. J. Silva, F. B. C. Machado, H. Lischka, A. J. A. Aquino
    π-π stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions
    Phys. Chem. Chem. Phys. 18, 22300-22310, (2016), DOI: 10.1039/C6CP03749F

    348. F. Plasser
    Entanglement entropy of electronic excitations
    J. Chem. Phys. 144, 194107, (2016), DOI: 10.1063/1.4949535

    347. C. Genes, H. de Lucio, V. M. González, P. A. Sánchez-Murcia, F. Gago, N. Fasel, A. Jiménez-Ruiz
    A functional BH3 domain in an aquaporin from Leishmania infantum
    Cell Death Discovery 2, 16043, (2016), DOI: 10.1038/cddiscovery.2016.43

    346. S. Mai, P. Marquetand, L. González
    Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture
    J. Phys. Chem. Lett. 7, 1978-1983, (2016), DOI: 10.1021/acs.jpclett.6b00616

    345. J. Dietschreit*, D. J. Diestler, E. Knapp
    Chemically Realistic Tetrahedral Lattice Models for Polymer Chains: Application to Polyethylene Oxide.
    J. Chem. Theory Comput. 12, 2388–2400, (2016), DOI: 10.1021/acs.jctc.6b00144

    344. J. Schrauben, A. Akdag, J. Wen, Z. Havlas, A. J. Nozik, J. C. Johnson, J. Michl
    Excitation Localization/Delocalization Isomerism in a Strongly Coupled Covalent Dimer of 1,3-Diphenylisobenzofuran
    J. Phys. Chem. A 120, 3473-3483, (2016), DOI: 10.1021/acs.jpca.6b00826

    343. H. Yu, J. A. Sanchez-Rodriguez, M. Pollum, C. E. Crespo-Hernández, S. Mai, P. Marquetand, L. González, S. Ullrich
    Internal Conversion and Intersystem Crossing Pathways in UV Excited, Isolated Uracils and their Implications in Prebiotic Chemistry
    Phys. Chem. Chem. Phys. 18, 20168-20176, (2016), DOI: 10.1039/C6CP01790H

    H. Yu, J. A. Sanchez-Rodriguez, M. Pollum, C. E. Crespo-Hernández, S. Mai, P. Marquetand, L. González, S. Ullrich
    Internal Conversion and Intersystem Crossing Pathways in UV Excited, Isolated Uracils and their Implications in Prebiotic Chemistry
    arXiv:1901.03234 [physics.chem-ph], (2016)

    342. V. Tagliamonti, P. Sándor, A. Zhao, T. Rozgonyi, P. Marquetand, T. Weinacht
    Nonadiabatic dynamics and multiphoton resonances in strong field molecular ionization with few cycle laser pulses
    Phys. Rev. A 93, 051401(R), (2016), DOI: 10.1103/PhysRevA.93.051401

    V. Tagliamonti, P. Sándor, A. Zhao, T. Rozgonyi, P. Marquetand, T. Weinacht
    Nonadiabatic dynamics and multiphoton resonances in strong field molecular ionization with few cycle laser pulses
    arXiv:1611.09395 [physics.chem-ph], (2016)

    341. J. Wen, W. Li, S. Chen, J. Ma
    Simulations of Molecular Self-Assembled Monolayers on Surfaces: Packing Structures, Formation Process and Functions Tuned by Intermolecular and Interfacial Interactions
    Phys. Chem. Chem. Phys. 18, 22757-22771, (2016), DOI: 10.1039/C6CP01049K

    340. V. Tona, A. de la Torre, M. Padmanaban, S. Ruider, L. González, N. Maulide
    Chemo- and Stereoselective Transition Metal-Free Amination of Amides with Azides
    J. Am. Chem. Soc. 138, 8348-8351, (2016), DOI: 10.1021/jacs.6b04061

    339. M. Gastegger, C. Kauffmann, J.Behler, P. Marquetand
    Comparing the accuracy of high-dimensional neural network potentials and the systematic molecular fragmentation method: A benchmark study for all-trans alkanes
    J. Chem. Phys. 144, 194110, (2016), DOI: 10.1063/1.4950815

    338. J. Arras, K. Eichele, B. Maryasin, H. Schubert, C. Ochsenfeld, L. Wesemann
    Intermolecular 119Sn, 31P Through-Space Spin-Spin Coupling in a Solid Bivalent Tin Phosphido Complex
    Inorg. Chem. 55, 4669-4675, (2016), DOI: 10.1021/acs.inorgchem.6b00573

    337. M. Vazdar, M. Eckert-Maksić, H. Lischka
    The antiferromagnetic spin coupling in non-Kekulé acenes - impressive poly-radical character revealed by high level multi-reference methods
    ChemPhysChem 17, 2013-2021, (2016), DOI: 10.1002/cphc.201600103

    336. C. C. Givelet, P. I. Dron, J. Wen, T. F. Magnera, M. Zamadar, K. Šafárová, H. Fujiwara, N. Clark, R. Zboril, J. Michl
    Challenges in the Structure Determination of Self-Assembled Metallacages. What Do Cage Cavities Contain, Solvent or Internal Vapor Bubbles?
    J. Am. Chem. Soc. 138, 6676-6687, (2016), DOI: 10.1021/jacs.5b12050

    335. C. Rungnim, R. Chanajaree, T. Rungrotmongkol, S. Hannongbua, N. Kungwan, P. Wolschann, A. Karpfen, V. Parasuk
    How strong is the edge effect in the adsorption of anticancer drugs on a graphene cluster?
    J. Mol. Model 22, 85, (2016), DOI: 10.1007/s00894-016-2937-9

    334. F. Filace, P. A. Sánchez-Murcia, D. Sucunza, A. Pérez-Redondo, J. Álvarez-Builla,J.; F. Gago, C. Burgos
    Silyl assistance in the intramolecular addition of pyridyl radicals onto pyridines and quinolines
    Eur. J. Org. Chem. 10, 1891-1896, (2016), DOI: 10.1002/ejoc.201600170

    333. P. S. Kuhn, S. M. Meier, K. K. Jovanović, I. Sandler, L. Freitag, G. Novitchi, L. González, S. Radulović, V. B. Arion
    Ruthenium-Carbonyl Complexes with Azole Heterocycles: Synthesis, X-ray Diffraction Structures, DFT Calculations, Solution Behavior and Antiproliferative Activity
    Eur. J. Inorg. Chem. 2016, 1566-1576, (2016), DOI: 10.1002/ejic.201501393

    332. M. Ruckenbauer, S. Mai, P. Marquetand, L. González
    Revealing Deactivation Pathways Hidden in Time-Resolved Photoelectron Spectra
    Sci. Rep. 6, 35522, (2016), DOI: 10.1038/srep35522

    331. A. Das, T. Müller, F. Plasser, H. Lischka
    The polyradical character of triangular non-Kekulé structures, zethrenes, p-quinodimethane linked bisphenalenyl and the Clar goblet in comparison: An extended multireference study
    J. Phys. Chem. A 120, 1625-1636, (2016), DOI: 10.1021/acs.jpca.5b12393

    330. P. Sándor, V. Tagliamonti, A. Zhao, T. Rozgonyi, M. Ruckenbauer, P. Marquetand, T. Weinacht
    Strong field molecular ionization in the impulsive limit: freezing vibrations with short pulses
    Phys. Rev. Lett. 116, 063002, (2016), DOI: 10.1103/PhysRevLett.116.063002

    P. Sándor, V. Tagliamonti, A. Zhao, T. Rozgonyi, M. Ruckenbauer, P. Marquetand, T. Weinacht
    Strong field molecular ionization in the impulsive limit: freezing vibrations with short pulses
    arXiv:1611.09142 [physics.chem-ph], (2016)

    329. F. Plasser, M. Ruckenbauer, S. Mai, M. Oppel, P. Marquetand, L. González
    Efficient and Flexible Computation of Many-Electron Wavefunction Overlaps
    J. Chem. Theory Comput. 12, 1207-1219, (2016), DOI: 10.1021/acs.jctc.5b01148

    328. B. Curchod, C. Rauer, P. Marquetand, L. González, T. Martinez
    Communication: GAIMS - Generalized Ab Initio Multiple Spawning for both Internal Conversion and Intersystem Crossing Processes
    J. Chem. Phys. 144, 101102, (2016), DOI: 10.1063/1.4943571

    327. B. Díez-Dacal, F. J. Sánchez-Gómez, P. A. Sánchez-Murcia, I. Milackova, T. Zimmerman, J. Ballekova, E. García-Martín, J. A. G. Agúndez, S. Gharbi, F. Gago, M. Stefek, D. Pérez-Sala
    Molecular interactions and implications of aldose reductase inhibition by PGA1 and clinically used prostaglandins
    Mol. Pharmacol. 89, 42-52, (2016), DOI: 10.1124/mol.115.100693

    326. M. Waldl, M. Oppel, L. González
    Controlling the Excited State Dynamics of Nuclear Spin Isomers Using the Dynamic Stark Effect
    J. Phys Chem. A 120, 4907-4914, (2016), DOI: 10.1021/acs.jpca.5b12542

    325. M. Marazzi, S. Mai, D. Roca-Sanjuán, M. Delcey, R. Lindh, L. González, A. Monari
    "Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface Hopping Dynamics"
    J. Phys. Chem. Lett. 7, 622-626, (2016), DOI: 10.1021/acs.jpclett.5b02792

    324. L. Xie, S. Niyomchon, A. Mota, L. González, N. Maulide
    Metal-Free Intermolecular Formal Cycloadditions Enable an Orthogonal Access to Nitrogen Heterocycles
    Nat. Commun. 7, 10914, (2016), DOI: 10.1038/ncomms10914

    323. M. Ruckenbauer, S. Mai, P. Marquetand, L. González
    Photoelectron Spectra of 2-Thiouracil, 4-Thiouracil and 2,4-Dithiouracil
    J. Chem. Phys. 144, 074303, (2016), DOI: 10.1063/1.4941948

    M. Ruckenbauer, S. Mai, P. Marquetand, L. González
    Photoelectron Spectra of 2-Thiouracil, 4-Thiouracil and 2,4-Dithiouracil
    arXiv:1512.02905 [physics.chem-ph], (2016)

    322. C. Bernardes, K. Shimizu, J. Canongia Lopes, P. Marquetand, E. Heid, O. Steinhauser, C. Schröder
    Additive polarizabilities in ionic liquids
    Phys. Chem. Chem. Phys. 18, 1665-1670, (2016), DOI: 10.1039/C5CP06595J

    321. Q. Pan, L. Freitag, T. Kowacs, J. C. Falgenhauer, J. P. Korterik, D.Schlettwein, W. R. Browne, M. T. Pryce, S. Rau, L. González, J. G. Vos, A. Huijser
    Peripheral Ligands as Electron Storage Reservoirs and their Role in Enhancement of Photocatalytic Hydrogen Generation
    Chem. Comm. 52, 9371-9374, (2016), DOI: 10.1039/C6CC05222C

    320. S. Mewes, J.-M. Mewes, A. Dreuw, F. Plasser
    Excitons in poly(para phenylene vinylene): A quantum-chemical perspective based on high-level ab initio calculations
    Phys. Chem. Chem. Phys. 18, 2548, (2016), DOI: 10.1039/C5CP07077E

    319. S. Wang, P. A. Sánchez-Murcia, F. Gago, W. Fang
    A novel C,D-spirodioxene taxoid synthesized through an unexpected Pd-mediated ring cyclization
    Org. Biomol. Chem. 14, 345-352, (2016), DOI: 10.1039/c5ob02131f

    318. F. Aquilante et al.
    Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
    J. Comput. Chem. 37, 506, (2016), DOI: 10.1002/jcc.24221

    317. A. Wahab, J. Kaleta, J. Wen, M. Valášek, M. Polášek, J. Michl, J. Ludvík
    Electrochemical Oxidation of Carborane Anions [1-X-12-I-CB11Me10-] Anions: Formation of Borenium Ylides [12-Dehydro-1-X-CB11Me10] and Iodonium Ylide Anions [{12-(1-X-CB11Me10-)}2I+]
    24 , 12815-12821, (2015), DOI: 10.1021/acs.inorgchem.6b02128

    316. S. Wang, C. G. Yang, P. A. Sánchez-Murcia, J. P. Snyder, N. Yan, G. Sáez-Calvo, F. Díaz, F. Gago, W. Fang
    Restoration of microtubule interaction and cytotoxicity in d-seco taxanes upon incorporation of 20-hydroxymethyl-4-allyloxy groups
    Org. Lett. 17, 6098-6101, (2015), DOI: 10.1021/acs.orglett.5b03119

    315. M. Oppel, J. J. Nogueira, L. González
    Mit Theoretischer Chemie photodynamische Wirkstoffe entwickeln
    Laborpraxis 11, 24-26, (2015)

    314. B. Helffer, T. Hoffmann-Ostenhof
    A review on large k minimal spectral k-partitions and Pleijel's Theorem
    Contemporary Math. 640, 39-58, (2015)

    313. S. Mewes, F. Plasser, A. Dreuw
    Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters
    J. Chem. Phys. 143, 171101, (2015), DOI: 10.1063/1.4935178

    312. A. Cortés-Cabrera, P. A. Sánchez- Murcia, F. Gago, A. Morreale
    Ligand-based drug discovery and design. In: Silico drug descovery and design: theory, methods, challenges, and applications
    CRC Press , , (2015)

    311. S. de Castro, C. Fernández-Cureses, G. Andrei, P. A. Sánchez-Murcia, B. Korba, F. Gago, J. Balzarini, M. J. Camarasa
    Synthesis and antiviral activity of 2,4-diamino- 1,3,5-triazine-6-O-acyclic nucleoside phosphonates
    Eur. J. Med. Chem. 122, 64-68, (2015), DOI: 10.1016/j.antiviral.2015.08.006

    310. F. Plasser, B. Thomitzni, S. A. Bäppler, J Wenzel, D. R. Rehn, M. Wormit, A. Dreuw
    Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation
    J. Comput. Chem. 36, 1609-1620, (2015), DOI: 10.1002/jcc.23975

    309. C. Siebler, B. Maryasin, M. Kuemin, R. S. Erdmann, C. Rigling, C. Grünenfelder, C. Ochsenfeld, H. Wennemers
    Importance of dipole moments and ambient polarity for the conformation of Xaa-Pro moieties - a combined experimental and theoretical study
    Chem. Sci. 6, 6725-6730, (2015), DOI: 10.1039/C5SC02211H

    308. S. Mai, P. Marquetand, L. González
    A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-Thiouracil
    J. Phys. Chem. A 119, 9524-9533, (2015), DOI: 10.1021/acs.jpca.5b06639

    307. N. Bernardo-García, P. A. Sánchez-Murcia, F. Gago, F. Cava, J. A. Hermoso
    Structural bioinformatics in broad-spectrum racemases: a new path in antimicrobial research
    Curr. Org. Chem. 20, 1222 - 1231], (2015), DOI: 10.2174/1385272819666150810213115

    306. J. P. Zobel, J. J. Nogueira, L. González
    Quenching of Charge Transfer in Nitrobenzene Induced by Vibrational Motion
    J. Phys. Chem. Lett. 6, 3006-3011, (2015), DOI: 10.1021/acs.jpclett.5b00990

    305. S. Kraner, R. Scholz, F. Plasser, C. Koerner, K. Leo
    Exciton size and binding energy limitations in one-dimensional organic materials
    J. Chem. Phys. 143, 244905, (2015), DOI: 10.1063/1.4938527

    304. P. A. Sánchez-Murcia, M. Ruiz-Santaquiteria, M. Toro, H. de Lucio, M. A. Jiménez, F. Gago, A. Jiménez-Ruiz, M. J. Camarasa, S. Velázquez
    Comparison of hydrocarbon- and lactam-bridged cyclic peptides as dimerization inhibitors of Leishmania infantum trypanothione reductase
    RSC Adv. 5, 55784-55794, (2015), DOI: 10.1039/C5RA06853C

    303. D. Kinzel, S. Zilberg, L. González
    Origin of the Regioselectivity in the Gas-Phase Aniline + CH3+ Electrophilic Aromatic Substitution
    ChemPhysChem 16, 2366-2374, (2015), DOI: 10.1002/cphc.201500256

    302. A. Karpfen
    On the potential energy surfaces of dimers formed between trans-glyoxal, trans-acrolein and formaldehyde
    Comp. Theor. Chem. 1061, 60-71, (2015), DOI: 10.1016/j.comptc.2015.03.001

    301. K.-O. Feldmann, T. Wiegand, J. Ren, H. Eckert, J. Breternitz, M. F. Groh, U. Müller, M. Ruck, B. Maryasin, C. Ochsenfeld, O. Schön, K. Karaghiosoff, J. J. Weigand
    [P3Se4]+: A Binary Phosphorus-Selenium Cation
    Chem. Eur. J. 21, 9697-9712, (2015), DOI: 10.1002/chem.201406476

    300. T. Lunkenbein, F. Girgsdies, A. M. Wernbacher, J. Noack, G. Auffermann, A. Yasuhara, A. Klein-Hoffmann, W. Ueda, M. Eichelbaum, A. Trunschke, R. Schlögl, M. G. Willinger
    Direct Imaging of Octahedral Distortion in a Complex Molybdenum Vanadium Mixed Oxide
    Angew. Chem. Int. Ed. 54, 6828-6831, (2015), DOI: 10.1002/anie.201502236

    T. Lunkenbein, F. Girgsdies, A. M. Wernbacher, J. Noack, G. Auffermann, A. Yasuhara, A. Klein-Hoffmann, W. Ueda, M. Eichelbaum, A. Trunschke, R. Schlögl, M. G. Willinger
    Direct Imaging of Octahedral Distortion in a Complex Molybdenum Vanadium Mixed Oxide
    Angew. Chem. 127, 6932-6935, (2015), DOI: 10.1002/ange.201502236

    299. R. Benavente, M. Esteban-Torres, G. W. Kohring, A. Cortés-Cabrera, P. A. Sánchez- Murcia, F. Gago, I. Acebrón I.; B. de las Rivas, R. Munóz, J. M. Mancheño
    Enantioselective oxidation of galactitol-1-phosphate by galactitol-1-phosphate 5- dehydrogenase from Escherichia coli
    Acta Cryst. D71, 1540-1554, (2015), DOI: 10.1107/S1399004715009281

    298. M. Gastegger, P. Marquetand
    High-dimensional neural network potentials for organic reactions and an improved training algorithm
    J Chem Theory Comput 11, 2187-2198, (2015), DOI: 10.1021/acs.jctc.5b00211

    297. B. Maryasin, M. Olbrich, D. Trauner, C. Ochsenfeld
    Calculated Nuclear Magnetic Resonance Spectra of Polytwistane and Related Hydrocarbon Nanorods
    J. Chem. Theory Comput. 11, 1020-1026, (2015), DOI: 10.1021/ct5011505

    296. R. Obaid, D. Kinzel, M. Oppel, L. González
    Separating Nuclear Spin Isomers Using a Pump-Dump Laser Scheme
    Theor. Chem. Acc. 134, 46, (2015), DOI: 10.1007/s00214-015-1644-4

    295. M. Eichelbaum, M. Hävecker, C. Heine, A. M. Wernbacher, F. Rosowski, A. Trunschke, R. Schlögl
    The Electronic Factor in Alkane Oxidation Catalysis
    Angew. Chem. Int. Ed. 54, 2922-2926, (2015)

    294. S. Mai, P. Marquetand, L. González
    A General Method to Describe Intersystem Crossing Dynamics in Trajectory Surface Hopping
    Int. J. Quant. Chem. 115, 1215-1231, (2015), DOI: 10.1002/qua.24891

    S. Mai, P. Marquetand, L. González
    A General Method to Describe Intersystem Crossing Dynamics in Trajectory Surface Hopping
    arXiv:1703.09456 [physics.chem-ph], (2015)

    293. M. Jäger, L. Freitag, L. González
    Using Computational Chemistry to Design Ru Photosensitizers with Directional Charge Transfer
    Coord. Chem. Rev. 304, 146-165, (2015), DOI: 10.1016/j.ccr.2015.03.019

    292. O. Gherbovet, P. A. Sánchez-Murcia, M. C. García Alvarez, J. Bignon, S. Thoret, F. Gago, F. Roussi
    Synthesis and evaluation of hybrid molecules targeting the vinca domain of tubulin
    Org. Biomol. Chem. 13, 3144-3154, (2015), DOI: 10.1039/C4OB02114B

    291. S. Mai, M. Richter, P. Marquetand, L. González
    Ultrafast Intersystem Crossing in SO2 and Nucleobases
    Springer Proceedings in Physics 162, 509-513, (2015), DOI: 10.1007/978-3-319-13242-6_124

    S. Mai, M. Richter, P. Marquetand, L. González
    Ultrafast Intersystem Crossing in SO2 and Nucleobases
    arXiv:1703.09494 [physics.chem-ph], (2017)

    290. F. Latorre, J. Guthmuller, P.Marquetand
    A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters
    Phys. Chem. Chem. Phys. 17, 7648-7658, (2015), DOI: 10.1039/C4CP05280C

    289. M. Oppel
    50. Symposium für Theoretische Chemie in Wien
    Bunsen Magazin 1, 26-27, (2015)

    288. J. J. Nogueira, M. Oppel, L. González
    Enhancing Intersystem Crossing in Phenotiazinium Dyes by Intercalation into DNA
    Angew. Chem. Int. Ed. 54, 4375 - 4378, (2015), DOI: 10.1002/anie.201411456

    J. J. Nogueira, M. Oppel, L. González
    Steigerung der Interkombinationseffizienz von Phenotiaziniumfarbstoffen durch Einlagerung in DNA
    Angew. Chem. 127, 4450-4453, (2015), DOI: 10.1002/ange.201411456

    287. A. Ribeiro Santos, D. Escudero, L. González, G. Orellana
    Unravelling the Quenching Mechanisms of a Luminescent Ru(II) Probe for Cu(II)
    Chem. Asian J. 10, 622-629, (2015), DOI: 10.1002/asia.201403340

    286. C. Crespo-Hernández, L. Martinez-Fernandez, C. Rauer, C. Reichardt, S. Mai, M. Pollum, P. Marquetand, L. González, I. Corral
    Electronic and Structural Elements that Regulate the Excited-State Dynamics in Purine Nucleobase Derivatives
    J. Am. Chem. Soc. 137, 4368-4381, (2015), DOI: 10.1021/ja512536c

    285. L. Martinez-Fernandez, J. González-Vázquez, L. González, I. Corral
    Time-Resolved Insight into the Photosensitized Generation of Singlet Oxygen in Endoperoxides
    J. Chem. Theory Comput. 11, 406-414, (2015), DOI: 10.1021/ct500909a

    284. L. Freitag, S. Knecht, S. F. Keller, M. G. Delcey, F. Aquilante, T. B. Pedersen, R. Lindh, M. Reiher, L. González
    Orbital Entanglement and CASSCF Analysis of the Ru-NO Bond in a Ruthenium Nitrosyl Complex
    Phys. Chem. Chem. Phys. 17, 14383-14392, (2015), DOI: 10.1039/C4CP05278A

    L. Freitag, S. Knecht, S. F. Keller, M. G. Delcey, F. Aquilante, T. B. Pedersen, R. Lindh, M. Reiher, L. González
    Correction: Orbital Entanglement and CASSCF Analysis of the Ru-NO Bond in a Ruthenium Nitrosyl Complex
    Phys. Chem. Chem. Phys. 17, 13769-13769, (2015), DOI: 10.1039/C5CP90073E

    283. S. Mai, M. Richter, P. Marquetand, L. González
    "Excitation of Nucleobases from a Computational Perspective II: Dynamics" in M. Barbatti, A. C. Borin, S. Ullrich (Eds.): Photoinduced Phenomena in Nucleic Acids
    Topics in Current Chemistry 355, 99-153, (2015), DOI: 10.1007/128_2014_549

    S. Mai, M. Richter, P. Marquetand, L. González
    Excitation of Nucleobases from a Computational Perspective II: Dynamics
    arXiv:1703.09483 [physics.chem-ph], (2017)

    282. F. Plasser, A. J. A. Aquino, H. Lischka, D. Nachtigallová
    Electronic excitation processes in single-strand and double-strand DNA : A computational approach
    Topics in Current Chemistry 356, 1-37, (2015), DOI: 10.1007/128_2013_517

    281. R. F. K. Spada, L. F. A. Ferrão, R. J. Rocha, K. Iha, J. A. F. F. Rocco, O. Roberto-Neto, H. Lischka, F. B. C. Machado
    Hydrogen abstraction from the hydrazine molecule by an oxygen atom
    J. Phys. Chem. A 119, 1628-1635, (2015), DOI: 10.1021/jp507784n

    280. T. M. Cardozo, A. J. A. Aquino, M. Barbatti, I. Borges Jr., H. Lischka
    Absorption and fluorescence spectra of poly-(p-phenylene vinylene) (PPV) oligomers: An ab initio simulation
    J. Phys. Chem. A 119, 1787-1795, (2015), DOI: 10.1021/jp508512s

    279. I. Georgieva, A. J. A. Aquino, F. Plasser, N. Trendafilova, A. Köhn, H. Lischka
    Intramolecular charge-transfer excited-state processes in 4-(N,N-dimethylamino)benzonitrile: The role of twisting and the πσ* state
    J. Phys. Chem. A 119, 6232-6243, (2015), DOI: 10.1021/acs.jpca.5b03282

    278. T. Hoffmann-Ostenhof
    Eigenfunctions of 2-Dimensional Tori and for Rectangles with Neumann Boundary Conditions
    Moscow Math J. 15, 101-106, (2015)

    277. T. Hoffmann-Ostenhof, A. Laptev
    Hardy inequalities with homogeneous weights
    J. Funct. Anal. 268, 3278-3289, (2015), DOI: 10.1016/j.jfa.2015.03.016

    276. J. P. Zobel, N. V. Kryzhevoi, M. Pernpointner
    Communication: Electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters
    J. Chem. Phys. 140, 161103, (2014), DOI: 10.1063/1.4873134

    275. J. Wen, Z. Havlas, J. Michl
    Captodatively Stabilized Biradicaloids as Chromophores for Singlet Fission
    J. Am. Chem. Soc. 137, 165-172, (2014), DOI: 10.1021/ja5070476

    274. M. Oppel
    50. Symposium für Theoretische Chemie
    Nachrichten aus der Chemie 62, 1224-1225, (2014), DOI: 10.1002/nadc.201490434

    273. C. Holzer, A. M. Wernbacher, J. M. Senekowitsch, K. Gatterer, A.-M. Kelterer
    A Theoretical Study on Trivalent Europium: From the Free Ion to the Water Complex
    J. Phys. Chem. A 118, 11499-11511, (2014), DOI: 10.1021/jp509253e

    272. B. Helffer, T. Hoffmann-Ostenhof
    Minimal partitions of anisotropic tori
    J. Spectr. Theory 4, 221-233, (2014), DOI: 10.4171/JST/68

    271. M. Richter, S. Mai, P. Marquetand, L. González
    Ultrafast Intersystem Crossing Dynamics in Uracil Unravelled by Ab Initio Molecular Dynamics
    Phys. Chem. Chem. Phys. 16, 24423-24436, (2014), DOI: 10.1039/C4CP04158E

    270. S. Mai, T. Müller, F. Plasser, P. Marquetand, H. Lischka, L. González
    Perturbational Treatment of Spin-Orbit Coupling for Generally Applicable High-Level Multi-Reference Methods
    J. Chem. Phys. 141, 074105, (2014), DOI: 10.1063/1.4892060

    269. L. González, P. Marquetand, M. Richter, J. González-Vázquez, I. Sola
    "Ultrafast Laser-Induced Processes Described by Ab Initio Molecular Dynamics" in R. de Nalda and L. Banares (Eds): Ultrafast Phenomena in Molecular Sciences
    Springer Series in Chemical Physics 107, 145-170, (2014), DOI: 10.1007/978-3-319-02051-8_7

    268. R. Obaid, D. Kinzel, M. Oppel, L. González
    Discrimination of Nuclear Spin Isomers Exploiting the Excited State Dynamics of a Duinodimethane Derivative
    J. Chem. Phys. 141, 164323, (2014), DOI: 10.1063/1.4899178

    267. D. Kinzel, S. Zilberg, L. González
    Gas-Phase Electrophilic Aromatic Substitution Mechanism with Strong Electrophiles Explained by Ab Initio Non-adiabatic Dynamics
    Phys. Chem. Chem. Phys. 16, 18686-18689, (2014), DOI: 10.1039/C4CP01456A

    266. I. Borges Jr., A. J. A. Aquino, H. Lischka
    A multireference configuration interaction study of the photodynamics of nitroethylene
    J. Phys. Chem. A 118, 12011-12020, (2014), DOI: 10.1021/jp507396e

    265. I. Corral, L. González, B. Mennucci
    Preface, Special Issue: Excited states: From Isolated Molecules to Complex Environments
    Compt. Theor. Chem 1040-1041, V, (2014), DOI: 10.1016/S2210-271X(14)00276-X

    264. J. Y. Hong, S. K. Jeon, J. Kim, D. Devi, K. Chacon-Madrid, W. Lee, S. Koo, J. Wildeman, M. Sfeir, L. Peteanu, J. Wen, J. Ma
    The Effects of Side-Chain-Induced Disorder on the Emission Spectra and Quantum Yields of Oligothiophene Nano-Aggregates: A Combined Experimental and MD-TDDFT Study
    J. Phys. Chem. A 118, 10464-10473, (2014), DOI: 10.1021/jp504254a

    263. J. Dietschreit*, D. J. Diestler, E. Knapp
    Models for Self-Avoiding Polymer Chains on the Tetrahedral Lattice
    Macromol. Theory Simul. 23, 452-463, (2014), DOI: 10.1002/mats.201400023

    262. S. Mai, P. Marquetand, L. González
    Non-Adiabatic and Intersystem Crossing Dynamics in SO2. II. The Role of Triplet States in the Bound State Dynamics Studied by Surface-Hopping Simulations
    J. Chem. Phys. 140, 204302, (2014), DOI: 10.1063/1.4875036

    S. Mai, P. Marquetand, L. González
    Excited-State Dynamics in SO2: II. The Role of Triplet States in the Bound State Relaxation Studied by Surface-Hopping Simulations
    arXiv:1302.1438 [physics.chem-ph], (2014)

    261. M. G. Delcey, L. Freitag, T. B. Pedersen, F. Aquilante, R. Lindh, L. González
    Analytical Gradients of Complete Active Space Self-Consistent Field Energies Using Cholesky Decomposition: Geometry Optimization and Spin-State Energetics of a Ruthenium Nitrosyl Complex
    J. Chem. Phys. 140, 174103, (2014), DOI: 10.1063/1.4873349

    260. L. Freitag, L. González
    Theoretical Spectroscopy and Photodynamics of a Ruthenium Nitrosyl Complex
    Inorg. Chem. 53, 6415-6426, (2014), DOI: 10.1021/ic500283y

    259. Z. Q. Tian, J. Wen, J. Ma
    Dynamic Simulations of Stimuli-Responsive Switching of Azobenzene Derivatives in Self-Assembled Monolayers: Reactive Rotation Potential and Switching Functions
    Mol. Simulat. 41, 28-42, (2014), DOI: 10.1080/08927022.2014.918974

    258. J. J. Nogueira, L. González
    Molecular Dynamics Simulations of Binding Modes between Methylene Blue and DNA with Alternating GC and AT Sequences
    Biochemistry 53, 2391-2412, (2014), DOI: 10.1021/bi500068z

    257. D. Ferro-Costas, A. M. Pendas, L. González, R. A. Mosquera
    Beyond the Molecular Orbital Conception of Electronically Excited States Through the Quantum Theory of Atoms in Molecules
    Phys. Chem. Chem. Phys. 16, 9249-9258, (2014), DOI: 10.1039/C4CP00431K

    256. P. Kuhn, A. Gavriluta, G.E. Büchel, V.B. Arion, L. Freitag, L. González, G. Novitchi, J. Tommasino, E. Jeanneau, D. Luneau
    Mechanism Elucidation of the Cis-Trans Isomerization of an Azole
    Journal of Biological Inorganic Chemistry 19, S612, (2014), DOI: 10.1007/s00775-014-1095-8

    255. M. Oppel, L. González
    50 Jahre Symposium für Theoretische Chemie und 3000 Jahre Atome, Moleküle und chemische Bindung
    Bunsen Magazin 2, 52, (2014)

    254. A. Canales, L. Nieto, J. Rodríguez-Salarichs, P. A. Sánchez-Murcia, C. Coderch, A. Cortés-Cabrera, I. Paterson, T. Carlomagno, F. Gago, K.-H. Altmann, J. Andreu, J. Jimenez-Barbero, J. Díaz
    Molecular recognition of epothilones by microtubules and tubulin dimers revealed by biochemical and NMR approaches
    ACS Chem. Biol. 9, 1033-1043, (2014), DOI: 10.1021/cb400673h

    253. Y. Yang, M. Linke, T. von Haimberger, R. Matute, L. González, P. Schmieder, K. Heyne
    Active and Silent Chromophore Isoforms for Phytochrome Pr Photoisomerization: An Alternative Evolutionary Strategy to Optimize Photoreaction Quantum Yields
    Structural Dynamics 1, 014701, (2014), DOI: 10.1063/1.4865233

    252. P. Marquetand, T. Weinacht, T. Rozgonyi, J. González-Vázquez, D. Geissler, L. González
    "Vibrational and Electronic Wavepackets Driven by Strong Field Multiphoton Ionization" in S. H. Lin, A. A. Villaeys, Y. Fujimura (Eds): Advances in Multiphoton Processes and Spectroscopy (AMPS), Vol. 21
    World Scientific 21, 1-54, (2014), DOI: 10.1142/8851

    251. A. J. A. Aquino, D. Tunega, G. E. Schaumann, G. Haberhauer, M. H. Gerzabek, H. Lischka
    Proton transfer processes in polar regions of humic substances initiated by aqueous aluminum cation bridges: A computational study
    Geoderma 213, 115-123, (2014), DOI: 10.1016/j.geoderma.2013.08.001

    250. M. Barbatti, M. Ruckenbauer, F. Plasser, J. Pittner, G. Granucci, M. Persico, H. Lischka
    NEWTON-X: a surface-hopping program for nonadiabatic molecular dynamics
    Wiley Interdiscip. Rev.: Comput. Mol. Sci. 4, 26-33, (2014), DOI: 10.1002/wcms.1158

    249. R. Šolc, M. H. Gerzabek, H. Lischka, D. Tunega
    Radical sites in humic acids: a theoretical study on protocatechuic and gallic acids
    Comput. and Theoret. Chemistry 1032, 42-49, (2014), DOI: 10.1016/j.comptc.2014.01.015

    248. F. Plasser, R. Crespo-Otero, M. Pederzolli, J. Pittner, H. Lischka, M. Barbatti
    Surface hopping dynamics with correlated single-reference methods: 9H-adenine as a case study
    J. Chem. Theory and Computation 10, 1395-1405, (2014), DOI: 10.1021/ct4011079

    247. S. Horn, F. Plasser, T. Müller, F. Libisch, J. Burgdörfer, H. Lischka
    A comparison of singlet and triplet states for one- and two- dimensional graphene nanoribbons using multireference theory
    Theor. Chem. Acc. 133, 1511, (2014), DOI: 10.1007/s00214-014-1511-8

    246. H. Li, R. Nieman, A. J. A. Aquino, H. Lischka, S. Tretiak
    Comparison of LC-TDDFT and ADC(2) methods in computations of bright and charge transfer states in stacked oligothiophenes
    J. Chem. Theory and Computation 10, 3280-3289, (2014), DOI: 10.1021/ct500072f

    245. F. B. C. Machado, A. J. A. Aquino, H. Lischka
    The diverse manifold of electronic states generated by a single carbon defect in a graphene sheet: Multireference calculations using a pyrene defect model
    ChemPhysChem 15, 3334-3341, (2014), DOI: 10.1002/cphc.201402304

    244. A. A. J. Aquino, I. Borges Jr., R. Nieman, A. Köhn, H. Lischka
    Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon - tetracyanoethylene complexes
    Phys. Chem. Chem. Phys. 16, 20586-20597, (2014), DOI: 10.1039/c4cp02900c

    243. Z. Cui, H. Lischka, H. Z. Beneberua, M. Kertesz
    Double pancake bonds: pushing the limits of strong π-π stacking interactions
    J. Am. Chem. Soc. 136, 12958-12965, (2014), DOI: 10.1021/ja505624y

    242. M. Thomas, S. Mühlig, T. Deckert-Gaudig, C. Rockstuhl, Volker Deckert, P. Marquetand
    Distinguishing chemical and electromagnetic enhancement in surface-enhanced Raman spectra: The case of para-nitrothiophenol
    J. Raman Spectrosc. 44, 1497-1505, (2013), DOI: 10.1002/jrs.4377

    241. J. Wen, Z. Q. Tian, J. Ma
    Light and Electric Field Induced Switching of Thiolated Azobenzene Self-Assembled Monolayer
    J. Phys. Chem. C 117, 19934-19944, (2013), DOI: 10.1021/jp404434r

    240. Z. Q. Tian, J. Wen, J. Ma
    Reactive Molecular Dynamics Simulations of Switching Processes of Azobenzene-Based Monolayer on Surface
    J. Chem. Phys. 139, 014706, (2013), DOI: 10.1063/1.4812379

    239. S. Mai, P. Marquetand, M. Richter, J. González-Vázquez, L. González
    Singlet and Triplet Excited-State Dynamics Study of the Keto and Enol Tautomers of Cytosine
    ChemPhysChem 14, 2920-2931, (2013), DOI: 10.1002/cphc.201300370

    238. M. A. Toro, P. A. Sánchez-Murcia, D. Moreno, M. Ruiz-Santaquiteria, J. F. Alzate, A. Negri, M. J. Camarasa, F. Gago, S. Velázquez, A. Jiménez-Ruiz
    Probing the dimerization interface of Leishmania infantum trypanothione reductase with site- directed mutagenesis and short peptides
    ChemBioChem 14, 1212-1217, (2013), DOI: 10.1002/cbic.201200744

    237. Y. Halpin, M. Schulz, A.C. Brooks, W.R. Browne, J.D. Wallis, L. González, P. Day, J.G. Vos
    Electrochemistry and Time Dependent DFT Study of a (Vinylenedithio)-TTF Derivative in Different Oxidation States
    Electrochimica Acta 100, 188-196, (2013), DOI: 10.1016/j.electacta.2013.03.114

    236. C. Lindner, Y. Liu, K. Karaghiosoff, B. Maryasin, H. Zipse
    The Aza-Morita-Baylis-Hillman Reaction: a Mechanistic and Kinetic Stud
    Chem. Eur. J. 19, 6429-6434, (2013), DOI: 10.1002/chem.201204006

    235. M. Atsumi, R. Lindh, L. González, C. Gourlaouen, C. Daniel
    Ab Initio and DFT Analysis of the Low-Lying Electronic States of Metal Dihalides: Quantum Chemical Calculations on the Neutral BrMCl (M=Cu, Ag, Au)
    Phys. Chem. Chem. Phys. 15, 10151-10157, (2013), DOI: 10.1039/C3CP51150B

    234. A. Gavriluta, G. Büchel, L. Freitag, G. Novitchi, J.-B. Tommasino, E. Jeanneau, P.-S. Kuhn, L. González, V. Arion, D. Luneau
    Mechanism Elucidation of the Cis-Trans Isomerization of an Azole Ruthenium-Nitrosyl Complex and its Osmium Counterpart
    Inorg. Chem. 52, 6260-6272, (2013), DOI: 10.1021/ic4004824

    233. R. Goy, U.-P. Apfel, C. Elleouet, D. Escudero, M. Elstner, H. Görls, B. Dietzek, J. Talarmin, P. Schollhammer, L. González, W. Weigand
    A Silicon-Heteroaromatic System as Photosensitizer for Light-Driven Hydrogen Production by Hydrogenase Mimics
    Eur. J. Inorg. Chem. 2013, 4466-4472, (2013), DOI: 10.1002/ejic.201300537

    232. L. González, A. Stolow, M. Vrakking
    Special Issue: Ultrafast and Theoretical Spectroscopy
    ChemPhysChem 14, 1299-1305, (2013), DOI: 10.1002/cphc.201390031

    231. M. Thomas, F. Latorre, P. Marquetand
    Resonance Raman spectra of ortho-nitrophenol calculated by real-time time-dependent density functional theory
    J. Chem. Phys. 138, 044101, (2013), DOI: 10.1063/1.4776218

    230. S. Belz, O. Deeb, L. González, T. Grohmann, D. Kinzel, M. Leibscher, J. Manz, R. Obaid, M. Oppel, G.D. Xavier, S. Zilberg
    Nuclear Spin Selective Torsional States: Implications of Molecular Symmetry
    Z. Phys. Chem. 227, 1021-1048, (2013), DOI: 10.1524/zpch.2013.0385

    229. D. Almeida, D. Kinzel, F. Ferreira da Silva, B. Puschnigg, D. Gschliesser, P. Scheier, S. Denifl, G. García, L. González, P. Limão-Vieira
    N-Site de-Methylation in Pyrimidine Bases as Studied by Low Energy Electrons and Ab Initio Calculation
    Phys. Chem. Chem. Phys. 15, 11431-11440, (2013), DOI: 10.1039/C3CP50548K

    228. R. Menzel, S. Kupfer, R. Mede, H. Görls, L. González, R. Beckert
    Synthesis, Properties and Quantum Chemical Evaluation of Solvatochromic Pyridinium-Phenyl-1,3-Thiazol-4-Olate Betaine Dyes
    Tetrahedron 69, 1489-1498, (2013), DOI: 10.1016/j.tet.2012.12.016

    227. S. Kupfer, J. Guthmuller, L. González
    An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor-Acceptor Dye Assisted by Resonance Raman Spectroscopy
    J. Chem. Theory Comput. 9, 543-554, (2013), DOI: 10.1021/ct3009057

    226. X. Y. Wang, S. Chen, J. Wen, J. Ma
    Exploring the Possibility of Noncovalently Surface Bound Molecular Quantum-Dot Cellular Automata: Theoretical Simulations of Deposition of Double-Cage Fluorinated Fullerenes on Ag(100) Surface
    J. Phys. Chem. C 117, 1308-1314, (2013), DOI: 10.1021/jp306903w

    225. F. Plasser, H. Lischka
    Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution
    Photochem. Photobiol. Sci. 12, 1440-1452, (2013), DOI: 10.1039/C3PP50032B

    224. A. N. Panda, F. Plasser, A. J. A. Aquino, I. Burghardt, H. Lischka
    Electronically excited states in poly(p-phenylenevinylene): vertical excitations and torsional potentials from high-level ab initio calculations
    J. Phys. Chem. A 117, 2181-2189, (2013), DOI: 10.1021/jp400372t

    223. B. Sellner, M. Barbatti, T. Mueller, W. Domcke, H. Lischka
    Ultrafast non-adiabatic dynamics of ethylene including Rydberg states
    Molecular Physics: an international journal in the field of chemical physics 111, 2439-2450, (2013), DOI: 10.1080/00268976.2013.813590

    222. I. Borges, A. J. A. Aquino, A. Koehn, R. Nieman, W.L. Hase, L.X. Chen, H. Lischka
    Ab initio modeling of excitonic and charge-transfer states in organic semiconductors: The PTB1/PCBM low band gap system
    Journal of the American Chemical Society 135, 18252-18255, (2013), DOI: 10.1021/ja4081925

    221. D. Lumpi, E. Horkel, F. Plasser, H. Lischka, J. Froehlich
    Synthesis, spectroscopy, and computational analysis of photoluminescent bis(aminophenyl)-substituted thiophene derivatives
    ChemPhysChem 14, 1016-1024, (2013), DOI: 10.1002/cphc.201201006

    220. F. Plasser, H. Pasalic, M. H. Gerzabek, F. Libisch, R. Reiter, J. Burgdoerfer, T. Mueller, R. L. Shepard, H. Lischka
    The multiradical character of pne- and two-dimensional graphene nanoribbons
    Angew. Chem. Int. Ed. 52, 2581-2584, (2013), DOI: 10.1002/anie.201207671

    219. D. Nachtigallova, A. J. A. Aquino, S. Horn, H. Lischka
    The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study
    Photochem. Photobiol. Sci. 12, 1496 - 1508, (2013), DOI: 10.1039/c3pp50077b

    218. K. Renziehausen, K. Hader, W. Jakubetz, V. Engel
    Weak-field, multiple-cycle carrier envelope phase effects in laser excitation
    ChemPhysChem 14, 1464-1470, (2013), DOI: 10.1002/cphc.201200946

    217. M. Ruckenbauer, M. Barbatti, T. Mueller, H. Lischka
    Nonadiabatic photodynamics of a retinal nodel in polar and nonpolar environment
    J. Phys. Chem. A 117, 2790-2799, (2013), DOI: 10.1021/jp400401f

    216. B. Helffer, T. Hoffmann-Ostenhof
    On a magnetic characterization of spectral minimal partitions
    Journal of the European Mathematical Society 15, 2081-2092, (2013), DOI: 10.4171/JEMS/415

    215. B. Helffer, T. Hoffmann-Ostenhof
    Spectral minimal partitions for a thin strip on a cylinder or a thin annulus like domain with Neumann condition
    Operator Methods in Mathematical Physics; Operator Theory: Advances and Applications 227, 107-115, (2013), DOI: 10.1007/978-3-0348-0531-5_5

    214. L. González, O. Kühn, P. Saalfrank
    Preface, Special Issue: Tribute to Jörn Manz
    J. Phys. Chem. A 116, 11041-11042, (2012), DOI: 10.1021/jp308136z

    213. M. Richter, P. Marquetand, J. González-Vázquez, I. Solá, L. González
    Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine
    J. Phys. Chem. Lett. 3, 3090-3095, (2012), DOI: 10.1021/jz301312h

    212. M. Łabuda, J. González-Vázquez, L. González
    Ultrafast Charge Transfer Dynamics Induced by Low Energy Collisions. Application to Ion-Atom and Ion-Molecule Systems
    Journal of Physics Conference Series 388, 082054, (2012), DOI: 10.1088/1742-6596/388/8/082054

    211. M. Oppel, R. Obaid, O. Deeb, S. Zilberg, L. González
    Conical Intersections and Non-Adiabatic Dynamics in Push-Pull Quinodimethanes
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY , 244, (2012)

    210. M. Pernpointner, J. P. Zobel, E. Faßhauer, A. N. Sil
    Spin-orbit effects, electronic decay and breakdown phenomena in the photoelectron spectra of iodomethane
    Chem. Phys. 407, 39-45, (2012), DOI: 10.1016/j.chemphys.2012.08.015

    209. C. Lindner, R. Tandon, B. Maryasin, E. Larionov, H. Zipse
    Cation affinity numbers of Lewis bases
    Beilstein J. Org. Chem. 8, 1406-1442, (2012), DOI: 10.3762/bjoc.8.163

    208. D. Geißler, P. Marquetand, J. González-Vázquez, L. González, T. Rozgonyi, T. Weinacht
    Control of Nuclear Dynamics with Strong Ultrashort Laser Pulses
    J. Phys. Chem. A 116, 11434-11440, (2012), DOI: 10.1021/jp306686n

    207. S. Kupfer, M. Wächtler, J. Guthmuller, J. Popp, B. Dietzek, L. González
    A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations
    J. Phys. Chem. C 116, 19968-19977, (2012), DOI: 10.1021/jp3067958

    206. M. Wächtler, S. Kupfer, J. Guthmuller, S. Rau, L. González, B. Dietzek
    Structural Control of Photoinduced Dynamics in 4H-Imidazole-Ruthenium Dyes
    J. Phys. Chem. C 116, 5664-25676, (2012), DOI: 10.1021/jp309148u

    205. G. Perez-Hernandez, J. González-Vázquez, L. González
    IR Spectrum of FHF- and FDF- Revisited Using a Spectral Method in Four Dimensions
    J. Phys. Chem. A 116, 11361-11369, (2012), DOI: 10.1021/jp3058383

    204. M. Assmann, G. Worth, L. González
    9D Nonadiabatic Quantum Dynamics Through a Four-State Degeneracy: Investigating the Homolysis of the O-O Bond in Anthracene-9,10-Endoperoxide
    J. Chem. Phys. 137, 22A524, (2012), DOI: 10.1063/1.4742908

    203. R. Menzel, S. Kupfer, R. Mede, D. Weiß, R. Beckert, L. González, H. Görls
    Arylamine-Modified Thiazoles as Donor-Acceptor Dyes: Quantum Chemical Evaluation of the Charge Transfer Process and Test as Ligands in Ruthenium(II) Complexes
    Eur. J. Org. Chem. 27, 5231-5247, (2012), DOI: 10.1002/ejoc.201200688

    202. C. Cruz, P. A. Sánchez-Murcia, K. A. Jørgensen
    Formal asymmetric enone aminohydroxylation: organocatalytic one-pot synthesis of 4,5-disubstituted oxazolidinones
    Chem. Commun. 48, 6112-6114, (2012), DOI: 10.1039/C2CC32385K

    201. R. Menzel, D. Ogermann, S. Kupfer, D. Weiß, H. Görls, K. Kleinermanns, L. González, R. Beckert
    4-Methoxy-1,3-Thiazole Based Donor-Acceptor Dyes: CharacterizAtion, X-Ray Structure, DFT Calculations and Test as Sensitizers for DSSC
    Dyes Pigm. 94, 512-524, (2012), DOI: 10.1016/j.dyepig.2012.02.014

    200. J. Wen, J. Ma
    Modulating Morphology of Thiol-Based Monolayers in Honeycomb Hydrogen-Bonded Nanoporous Templates on the Au(111) Surface: Simulations with the Modified Force Field
    J. Phys. Chem. C 116, 8523-8534, (2012), DOI: 10.1021/jp211206n

    199. C. Lindner, R. Tandon, Y. Liu, B. Maryasin, H. Zipse
    The aza-Morita-Baylis-Hillman Reaction of Electronically and Sterically Deactivated Substrates
    Org. Biomol. Chem. 10, 3210-3218, (2012), DOI: 10.1039/c2ob07058h

    198. L. Martínez-Fernández, L. González, I. Corral
    An Ab Initio Mechanism for Efficient Population of Triplet States in Cytotoxic Sulfur Substituted DNA Bases: The Case of 6-Thioguanine
    Chem. Comm. 48, 2134-2136, (2012), DOI: 10.1039/c2cc15775f

    197. C. Shu, T. Rozgonyi, L. González, N. Henriksen
    A Theoretical Investigation of the Feasibility of Tannor-Rice Type Control: Application to Selective Bond Breakage in Gas-Phase Dihalomethanes
    J. Chem. Phys. 136, 174303, (2012), DOI: 10.1063/1.4706603

    196. M. Pernpointner, J. P. Zobel, N. V. Kryzhevoi
    Strong configuration interaction in the double ionization spectra of noble gases studied by the relativistic propagator method
    Phys. Rev. A 85, 012505, (2012), DOI: 10.1103/PhysRevA.85.012505

    195. L. González, P. Marquetand
    Photoinduced Ultrafast Dynamics and Control of Chemical Reactions: from Quantum to Classical Dynamics
    Bunsen-Magazin 1, 13-23, (2012)

    L. González, P. Marquetand
    Photoinduced Ultrafast Dynamics and Control of Chemical Reactions: from Quantum to Classical Dynamics
    arXiv:2003.14320 [physics.chem-ph], (2020)

    194. B. Schulze, D. Escudero, C. Friebe, R. Siebert, H. Görls, S. Sinn, M. Thomas, S. Mai, J. Popp, B. Dietzek, L. González, U. S. Schubert
    Ruthenium(II) Photosensitizers of Tridentate Click-Derived Cyclometalating Ligands: A Joint Experimental and Computational Study
    Chem. Eur. J. 18, 4010-4025, (2012), DOI: 10.1002/chem.201103451

    193. Y. Yang, M. Linke, T. von Haimberger, J. Hahn, R. Matute, L. González, P. Schmieder, K. Heyne
    Real-Time Tracking of Phytochrome's Orientational Changes During Pr Photoisomerization
    J. Am. Chem. Soc. 134, 1408-1411, (2012), DOI: 10.1021/ja209413d

    192. M. Wächtler, J. Guthmuller, L. González, B. Dietzek
    Analysis and Characterization of Coordination Compounds by Resonance Raman Spectroscopy
    Coord. Chem. Rev. 256, 1479-1508, (2012), DOI: 10.1016/j.ccr.2012.02.004

    191. D. Kinzel, P. Marquetand, L. González
    Stark Control of a Chiral Fluoroethylene Derivative
    J. Phys. Chem. A 116, 2743-2749, (2012), DOI: 10.1021/jp207947x

    190. J. J. Bajo, J. González-Vázquez, I. Sola, J. Santamaria, M. Richter, P. Marquetand, L. González
    Mixed Quantum-Classical Dynamics in the Adiabatic Representation to Simulate Molecules Driven by Strong Laser Pulses
    J. Phys. Chem. A 116, 2800-2807, (2012), DOI: 10.1021/jp208997r

    189. L. González, D. Escudero, L. Serrano-Andres
    Progress and Challenges in the Calculation of Electronic Excited States
    ChemPhysChem 13, 28-51, (2012), DOI: 10.1002/cphc.201100200

    188. S. Kupfer, G. Pérez-Hernández, L. González
    Singlet Oxygen Generation Versus O--O Homolysis in Phenyl-Substituted Anthracene Endoperoxides Investigated by RASPT2, CASPT2, CC2 and TD-DFT Methods
    Theor. Chem. Acc. 131, 1295, (2012), DOI: 10.1007/s00214-012-1295-7

    187. D. Escudero, B. Happ, A. Winter, M. Hager, U. Schubert, L. González
    The Radiative Decay Rates Tune the Emissive Properties of Ru(II)Polypyridyl Complexes: A Computational Study
    Chem. Asian J. 7, 667-671, (2012), DOI: 10.1002/asia.201100864

    186. D. Kinzel, J. González-Váquez, L. González
    H-Abstraction is More Efficient than Cis-Trans Isomerization in (4-Methylcyclohexylidene) Fluoromethane. An Ab Initio Molecular Dynamics Study
    Phys. Chem. Chem. Phys. 14, 6241-6249, (2012), DOI: 10.1039/C1CP22646K

    185. D. Escudero, L. González
    RASPT2/RASSCF vs Range-Separated/Hybrid DFT Methods: Assessing the Excited States of a Ru(II)Bipyridyl Complex
    J. Chem. Theory Comp. 8, 203-213, (2012), DOI: 10.1021/ct200640q

    184. R. Kretschmer, D. Kinzel, L. González
    The Role of Hydrogen Bonds in Protein-Ligand Interactions. DFT Calculations in 1,3-Dihydrobenzimidazole-2 Thione Derivatives with Glycinamide as Model HIV RT Inhibitors
    Int. J. Quant. Chem. 112, 1786-1795, (2012), DOI: 10.1002/qua.23001

    183. M. Łabuda, J. González-Vázquez, F. Martín, L. González
    A Non-Adiabatic Wavepacket Dynamics of the Low Energy Charge Transfer Process in the S3+ + H Collision
    Chem. Phys. 400, 165-170, (2012), DOI: 10.1016/j.chemphys.2012.03.019

    182. W. Jakubetz
    Limitations of STIRAP-like population transfer in extended systems: The three-level system embedded in a web of background states
    The Journal of Chemical Physics 137, 224312, (2012), DOI: 10.1063/1.4770053

    181. D. Kinzel, J. González-Vázquez, L. González
    The Role of πσ* States in the Photochemistry of the Chiral Fluoroethylene Derivative (4-Methylcyclohexylidene)Fluoromethane
    Int. J. Quant. Chem. 11, 3394-3404, (2011), DOI: 10.1002/qua.23026

    180. L. Martínez-Fernández, L. González, I. Corral
    Can TD-DFT Predict Excited States in Endoperoxides?
    Comp. Theo. Chem. 975, 13-19, (2011), DOI: 10.1016/j.comptc.2011.03.021

    179. B. Dietzek, S. Fey, R. Matute, L. González, M. Schmitt, J. Popp, A. Yartsev, G. Hermann
    Wavelength-Dependent Photoproduct Formation of Phycocyanobilin in Solution - Indications for Competing Reaction Pathways
    Chem. Phys. Lett. 515, 163-169, (2011), DOI: 10.1016/j.cplett.2011.08.086

    178. M. Wächtler, S. Kupfer, J. Guthmuller, J. Popp, L. González, B. Dietzek
    Influence of Multiple Protonation on the Initial Excitation in a Black Dye
    J. Phys. Chem. C 115, 24004-24012, (2011), DOI: 10.1021/jp2100717

    177. D. Geissler, T. Rozgonyi, J. González-Vázquez, L. González, P. Marquetand, T. Weinacht
    Pulse Shape Dependent Strong Field Ionization Viewed with Velocity Map Imaging
    Phys. Rev. A 84, 053422, (2011), DOI: 10.1103/PhysRevA.84.053422

    176. S. Kupfer, J. Guthmuller, M. Wächtler, S. Losse, S. Rau, B. Dietzek, J. Popp, L. González
    Protonation Effects on the Resonance Raman Properties of a Novel (terpyridine)Ru(imidazole) Complex: An Experimental and Theoretical Case Study
    Phys. Chem. Chem. Phys. 13, 15580-15588, (2011), DOI: 10.1039/C1CP21521C

    175. V. Leyva, I. Corral, F. Feixas, A. Migani, L. Blancafort, J. González-Vázquez, L. González
    A Non-Adiabatic Quantum-Classical Dynamical Study of the Intramolecular Excited State Hydrogen Transfer in Ortho-Nitrobenzaldehyde
    Phys. Chem. Chem. Phys. 13, 14685-14693, (2011), DOI: 10.1039/C1CP20620F

    174. P. Marquetand, M. Richter, J. González-Vázquez, I. Sola, L. González
    Nonadiabatic Ab Initio Molecular Dynamics Including Spin-Orbit Coupling and Laser Fields
    Faraday Discuss. 153, 261-273, (2011), DOI: 10.1039/C1FD00055A

    P. Marquetand, M. Richter, J. González-Vázquez, I. Sola, L. González
    Nonadiabatic Ab Initio Molecular Dynamics Including Spin-Orbit Coupling and Laser Fields
    arXiv:2205.06051 [physics.chem-ph], (2011)

    173. R. Siebert, Chr. Hunger, J. Guthmuller, F. Schlütter, A. Winter, U. Schubert, L. González, B. Dietzek, J. Popp
    Direct Observation of Temperature Dependent Excited-State Equilibrium in Dinuclear Ruthenium Terpyridine Complexes Bearing Electron-Poor Bridging Ligands
    J. Phys. Chem. C 115, 12677-12688, (2011), DOI: 10.1021/jp203958f

    172. B. Schulze, D. Escudero, Chr. Friebe, R. Siebert, H. Görls, U. Köhn, E. Altuntas, A. Baumgärtel, M. Hager, A. Winter, B. Dietzek, J. Popp, L. González, U. Schubert
    A Heteroleptic Bis(tridentate) Ruthenium(II) Complex of a Click-Derived Abnormal Carbene Pincer Ligand with Potential for Photosensitzer Application
    Chem. Eur. J. 17, 5494-5498, (2011), DOI: 10.1002/chem.201100045

    171. A. Migani, V. Leyva, F. Feixas, T. Schmierer, P. Gilch, I. Corral, L. González, L. Blancafort
    Ultrafast Irreversible Phototautomerization of Ortho-Nitrobenzaldehyde
    Chem. Commun. 47, 6383-6385, (2011), DOI: 10.1039/C1CC11085C

    170. J. Guthmuller
    Assessment of TD-DFT and CC2 methods for the calculation of resonance Raman intensities: Application to o-nitrophenol
    J. Chem. Theory Comput. 7, 1082-1089, (2011), DOI: 10.1021/ct200010p

    169. D. Bender, L. González, St. Gräfe
    "Short Introduction Into Atomic and Molecular Configuration" in J. Popp (ed): Handbook of Biophotonics Volume 1
    Wiley-VCH , ISBN: 978-3-527-41047-7, (2011)

    168. M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, L. González
    SHARC - Ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings
    J. Chem. Theory Comput. 7, 1253-1258, (2011), DOI: 10.1021/ct1007394

    M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, L. González
    Correction to "SHARC - Ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings "
    J. Chem. Theory Comput.. 8, 374-374, (2011), DOI: 10.1021/ct2005819

    167. D. Tietze, S. Voigt, D. Mollenhauer, M. Tischler, D. Imhof, T. Gutmann, L. González, O. Ohlenschläger, H. Breitzke, M. Görlach, G. Buntkowsky
    Revealing the Position of the Substrate in Nickel Superoxide Dismutase: A Model Study
    Angew. Chem. Int. Ed. 50, 2946-2950, (2011), DOI: 10.1002/anie.201005027

    D. Tietze, S. Voigt, D. Mollenhauer, M. Tischler, D. Imhof, T. Gutmann, L. González, O. Ohlenschläger, H. Breitzke, M. Görlach, G. Buntkowsky
    Bestimmung der Substratposition in der Nickel-Superoxiddismutase: eine Modellstudie
    Angew. Chem. 123, 3002-3006, (2011), DOI: 10.1002/ange.201005027

    166. D. Escudero, S. Trupp, B. Bussemer, G. Mohr, L. González
    Spectroscopic Properties of Azobenzene-Based pH Indicator Dyes: a Quantum Chemical and Experimental Study
    J. Chem. Theory Comput. 7, 1062-1072, (2011), DOI: 10.1021/ct1007235

    165. V. Leyva, I. Corral, T. Schmierer, P. Gilch, L. González
    A Comparative Analysis of the UV/Vis Absorption Spectra of Nitrobenzaldehydes
    Phys. Chem. Chem. Phys. 13, 4269-4278, (2011), DOI: 10.1039/C0CP01372B

    164. B. Maryasin, H. Zipse
    Theoretical Studies of 31P NMR Spectral Properties of Phosphanes and Related Compounds in Solution
    Phys. Chem. Chem. Phys. 13, 5150-5158, (2011), DOI: 10.1039/c0cp02653k

    163. O. Skocek, C. Uiberacker, W. Jakubetz
    Dipole-resonance assisted isomerization in the electronic ground state using few-cycle infrared pulses
    J. Phys. Chem. A 115, 7127-7133, (2011), DOI: 10.1021/jp112419z

    162. E. Persson, M. Pichler, G. Wachter, T. Hisch, W. Jakubetz, J. Burgdoerfer, S. Graefe
    Quantum control of electron wave packets in bound molecules by trains of half-cycle pulses
    Phys. Rev. A 84, 043421, (2011), DOI: 10.1103/PhysRevA.84.043421

    161. A.J.A. Aquino, D. Tunega, G.E. Schaumann, G. Haberhauer, M.H. Gerzabek, H. Lischka
    The functionality of cation bridges for binding polar groups in soil aggregates
    Int. Jouranl of Quantum Chemistry 111, 1531-1542, (2011), DOI: 10.1002/qua.22693

    160. S. Klepsch, A.J.A. Aquino, U. Haas, D. Tunega, G. Haberhauer, M.H. Gerzabek, H. Lischka
    Sorption of selected aromatic substances - application of kinetic concepts and quantum mechanical modeling
    Water Air Soil Pollut. 215, 449-464, (2011), DOI: 10.1007/s11270-010-0490-1

    159. P.G. Szalay, A.J.A. Aquino, M. Barbatti, H. Lischka
    Theoretical study of the excitation spectrum of azomethane
    Chemical Physics 380, 9-16, (2011), DOI: 10.1016/j.chemphys.2010.08.013

    158. E. J. F. Dickinson, L. Freitag, R. G. Compton
    Dynamic Theory of Liquid Junction Potentials
    J. Phys. Chem. 114, 187-197, (2010), DOI: 10.1021/jp908024s

    157. J. González-Vázquez, L. González
    A time-dependent picture of the ultrafast deactivation of keto-Cytosine including three-state conical intersections
    ChemPhysChem 11, 3617-3624, (2010), DOI: 10.1002/cphc.201000557

    156. M. Assmann, C. Sanz, G. Pérez-Hernández, G. A. Worth, L. González
    Excited state dynamics of a model asymmetric molecular rotor: a five-dimensional study on 2-cyclopentylidene-tetrahydrofuran
    Chem. Phys. 377, 86-95, (2010), DOI: 10.1016/j.chemphys.2010.08.019

    155. J. González-Vázquez, L. González, S. Nichols, T. Weinacht, T. Rozgonyi
    Exploring wavepacket dynamics behind strong-field momentum-dependent photodissociation in CH2BrI+
    Phys. Chem. Chem. Phys. 12, 14203-14216, (2010), DOI: 10.1039/c0cp00303d

    154. C. Lindner, B. Maryasin, F. Richter, H. Zipse
    Methyl cation affinity (MCA) values for phosphanes
    J. Phys. Org. Chem. 23, 1036-1042, (2010), DOI: 10.1002/poc.1726

    153. N. Tian, D. Lenkeit, S. Pelz, L. H. Fischer, D. Escudero, R. Schiewek, D. Klink, O. J. Schmitz, L. González, M. Schäferling, E. Holder
    Structure-property relationship of red and green emitting iridium(III) complexes with respect to their temperature and oxygen sensitivity
    Eur. J. Inorg. Chem. 2010, 4875-4885, (2010), DOI: 10.1002/ejic.201000610

    152. I. Corral, L. González
    Four-state conical intersections: The nonradiative deactivation funnel connected to O-O homolysis in benzene endoperoxide.
    Chem. Phys. Lett. 499, 21-25, (2010), DOI: 10.1016/j.cplett.2010.08.084

    151. J. Guthmuller, L. González
    Simulation of the resonance Raman intensities of a Ruthenium-Palladium photocatalyst by time dependent density functional theory
    Phys. Chem. Chem. Phys. 12, 14812-14821, (2010), DOI: 10.1039/C0CP00942C

    150. C. Buendia, V. Leyva, L. González
    Thermochemistry and UV-spectroscopy of alkyl peroxynitrates
    J. Phys. Chem. A 114, 9537-9544, (2010), DOI: 10.1021/jp103854y

    149. M. Assmann, G. Pérez-Hernández, L. González
    On the light driven isomerization of a model asymmetric molecular rotor: conformations and conical intersections of 2-cyclopentylidene-tetrahydrofuran
    J. Phys. Chem. A 114, 9342-9348, (2010), DOI: 10.1021/jp104898t

    148. G. Pérez-Hernández, L. González
    Mechanistic insight into light-driven molecular rotors: a conformational search in overcrowded alkenes by a pseudo-random approach
    Phys. Chem. Chem. Phys. 12, 12279-12289, (2010), DOI: 10.1039/C0CP00324G

    147. L. González, D. Bender
    "Einführung in die computergestützte Quantenchemie" in D. Fey (Ed.): Grid-Computing: Eine Basistechnologie für Computational Science
    Springer-Verlag Berlin Heidelberg , ISBN: 978-3540797463, (2010), DOI: 10.1007/978-3-540-79747-0_19

    146. M. Kahnes, H. Görls, L. González, M. Westerhausen
    Synthesis and catalytic application of bis(alkylzinc)-hydride di(2-pyridylmethyl)amides - An encapsulated alkylzinc hydride?
    Organometallics 29, 3098-3108, (2010), DOI: 10.1021/om100153z

    145. D. Geissler, T. Rozgonyi, J. González-Vázquez, L. González, S. Nichols, T. Weinacht
    Creation of multi-hole molecular wave packets via strong field ionization
    Phys. Rev. A 82, 011402, (2010), DOI: 10.1103/PhysRevA.82.011402

    144. G. Pérez-Hernández, A. Pelzer, L. González, T. Seideman
    Biologically-inspired molecular machines driven by light. Optimal control of a unidirectional rotor
    New J. Phys. 12, 075007, (2010), DOI: 10.1088/1367-2630/12/7/075007

    143. D. Kinzel, A. Stolle, B. Ondruschka, L. González
    Quantum chemical investigation of the thermal rearrangement of cis- and trans-pinane
    Phys. Chem. Chem. Phys. 12, 9884-9892, (2010), DOI: 10.1039/C001019G

    142. S. Tschierlei, M. Karnahl, M. Presselt, B. Dietzek, J. Guthmuller, L. González, M. Schmitt, S. Rau, J. Popp
    Photochemical fate: The first step determines efficiency of H2 formation with a supramolecular photocatalyst
    Angew. Chem. Int. Ed. 49, 3981-3984, (2010), DOI: 10.1002/anie.200906595

    S. Tschierlei, M. Karnahl, M. Presselt, B. Dietzek, J. Guthmuller, L. González, M. Schmitt, S. Rau, J. Popp
    Photochemisches Schicksal - der erste Schritt bestimmt die Effizienz der H2 Bildung mit einem supramolekularen Photokatalysator
    Angew. Chem. 122, 4073-4076, (2010), DOI: 10.1002/ange.200906595

    141. B. Happ, D. Escudero, M. D. Hager, C. Friebe, A. Winter, H. Görls, E. Altuntas, L. González, U. S. Schubert
    N-heterocyclic donor- and acceptor-type ligands based on a 2-(1H-[1,2,3]triazol-4-yl)pyridines and their ruthenium(II) complexes
    J. Org. Chem. 75, 4025-4038, (2010), DOI: 10.1021/jo100286r

    140. S. Alfalah, D. Kinzel, J. González-Vázquez, L. González
    Non-adiabatic photoisomerization versus photodissociation dynamics of the chiral fluoroethylene derivative (4-methylcyclohexylidene)fluoromethane
    Chem. Phys. 369, 138-144, (2010), DOI: 10.1016/j.chemphys.2010.03.017

    139. M. Łabuda, J. González-Vázquez, L. González
    A wavepacket study of the low-energy charge transfer process in the S3++H reaction using time-resolved electronic densities
    Phys. Chem. Chem. Phys. 12, 5439-5445, (2010), DOI: 10.1039/B926825A

    138. D. Mollenhauer, I. Corral, L. González
    Four plus four state degeneracies in the O-O photolysis of aromatic endoperoxides
    J. Phys. Chem. Lett. 1, 1036-1040, (2010), DOI: 10.1021/jz100196q

    137. R. Matute, R. Contreras, L. González
    Time-dependent DFT on phytochrome chromophores: A way to the right conformer
    J. Phys. Chem. Lett. 1, 796-801, (2010), DOI: 10.1021/jz900432m

    136. M. Kahnes, J. Richthof, H. Görls, D. Escudero, L. González, M. Westerhausen
    Mechanistic studies on the alcoholysis and aminolysis of [(MeZn)2{μ-N(H)tBu}{μ-N(CH2Py)2}]
    J. Organomet. Chem. 695, 280-290, (2010), DOI: 10.1016/j.jorganchem.2009.09.041

    135. J. Wen, J. Ma
    Oligothiophene Template Effects on Packings and Orientations of C60 Molecules on Ag(111) Surface
    8 , 5595-5602, (2010), DOI: 10.1021/la903869g

    134. T. Weisheit, D. Escudero, H. Petzold, H. Görls, L. González, W. Weigand
    Photochemical behavior of (bisphosphane)(η2-tolane)Pt0 complexes in solution and in the solid state. Part A: Experimental considerations
    Dalton T. 39, 9493-9504, (2010), DOI: 10.1039/B925562A

    133. D. Escudero, T. Weisheit, W. Weigand, L. González
    Photochemical behavior of (bisphosphane)(η2-tolane)Pt0 complexes in solution and in the solid state. Part B: Theoretical part
    Dalton T. 39, 9505-9513, (2010), DOI: 10.1039/B925928G

    132. J. Wen, J. Ma
    The Role of Substrate in Packing Structures of Sexithiophenes on Ag(111) Surface: Molecular Dynamics Simulations and Quantum Chemical Calculations
    J. Theor. Comput. Chem. 8, 677-690, (2009), DOI: 10.1142/S0219633609005003

    131. K. Renziehausen, P. Marquetand, V. Engel
    On the divergence of time-dependent perturbation theory applied to laser-induced molecular transitions
    J. Phys. B: At. Mol. Opt. Phys. 42, 195402/1-8, (2009), DOI: 10.1088/0953-4075/42/19/195402

    130. J. González-Vázquez, L. González, I. Sola, J. Santamaria
    Laser control of conical intersections: Quantum model simulations for the averaged loss-gain strategies of fast internal conversion in 1,1-difluoroethylene
    J. Chem. Phys. 131, 104302, (2009), DOI: 10.1063/1.3223998

    129. B. Beyer, C. Ulbricht, D. Escudero, C. Friebe, A. Winter, L. González, U. S. Schubert
    Phenyl-1H-[1,2,3]triazoles as new cyclometalating ligands for Iridium(III) complexes
    Organometallics 28, 5478-5488, (2009), DOI: 10.1021/om9003785

    128. D. Escudero, M. Assmann, A. Pospiech, W. Weigand, L. González
    Substituent effects on the light-induced C-C and C-Br bond activation in (bisphosphine)(-tolane)Pt0 complexes. A TD-DFT study
    Phys. Chem. Chem. Phys. 11, 4593-4600, (2009), DOI: 10.1039/b903603b

    127. Y. Wei, B. Sateesh, B. Maryasin, G. N. Sastry, H. Zipse
    The performance of computational techniques in locating the charge separated intermediates in organocatalytic transformations
    J. Comp. Chem. 30, 2617-2624, (2009), DOI: 10.1002/jcc.21271

    126. J. González-Vázquez, L. González, E. Samoylova, T. Schultz
    Thymine relaxation after UV irradiation: the role of tautomerization and πσ* states
    Phys. Chem. Chem. Phys. 11, 3927-3934, (2009), DOI: 10.1039/b815602f

    125. N. Elghobashi-Meinhard, L. González, I. Barth, T. Seideman
    Few-cycle laser pulses to obtain spatial separationof OHF- dissociation products (Selected for the Virtual Journal of Ultrafast Science, Vol. 8(2)
    J. Chem. Phys. 130, 024310, (2009), DOI: 10.1063/1.3054276

    124. J. A. Fallas, L. González, I. Corral
    Density functional theory rationalization of the substituent effects in trifluoromethyl-pyridinol derivatives
    Tetrahedron 65, 232-239, (2009), DOI: 10.1016/j.tet.2008.10.065

    123. T. Rozgonyi, L. González
    The Role of Molecular Orientation and Light Polarization on the Control of Bond Dissociation. Time-Dependent Simulations for CH2BrCl.
    J. Mod. Optics 56, 790-798, (2009), DOI: 10.1080/09500340802226544

    122. L. González, J. González-Vázquez, E. Samoylova, T. Schultz
    On the puzzling deactivation mechanism of thymine after light irradiation
    AIP Conf. Proc. 180, 169-175, (2008), DOI: 10.1063/1.3058977

    121. R. Matute, R. Contreras, G. Pérez-Hérnandez, L. González
    The chromophore structure of the cyanobacterial phytochrome Cph1 as predicted by time-dependent density functional theory
    J. Phys. Chem. B 112, 16253-16256, (2008), DOI: 10.1021/jp807471e

    120. G. Pérez-Hernández, L. González, L. Serrano-Andrés
    Rydberg or Valence? The long-standing question in the UV-absorption spectrum of 1,1'-bicyclohexylidene
    ChemPhysChem 9, 2544-2549, (2008), DOI: 10.1002/cphc.200800454

    119. G. J. Mohr, H. Müller, B. Bussemer, A. Stark, T. Carofiglio, S. Trupp, R. Heuermann, T. Henkel, D. Escudero, L. González
    Design of acidochromic dyes for facile preparation of pH sensor layers
    Anal. Bioanal. Chem. 392, 1411-1418, (2008), DOI: 10.1007/s00216-008-2428-7

    118. L. González
    "Laser control of chemical reactions" in M. Lackner (Ed.): Lasers in Chemistry: Probing and Influencing Matter: Vol 2
    Wiley-Vch , ISBN 3527319972, (2008)

    117. V. Leyva, I. Corral, L. González
    Ortho-nitrobenzaldehyde 1:1 water complexes. The influence of solute water interactions in the vertical excited spectrum
    Z. Phys. Chem. 222, 1263-1278, (2008), DOI: 10.1524/zpch.2008.5387

    116. T. Rozgonyi, L. González
    Control of the photodissociation of CH2BrCl using a few-cyle IR driving laser pulse and a UV control pulse
    Chem. Phys. Lett. 459, 39-43, (2008), DOI: 10.1016/j.cplett.2008.05.017

    115. C. Litwinski, I. Corral, E. A. Ermilov, S. Tannert, D. Fix, S. Makarov, O. Suvorova, L. González, D. Wöhrle, B. Röder
    Annulated dinuclear metal-free and Zn(II)-phthalocyanines: Photophysical studies and quantum mechanical calculations
    J. Phys. Chem. B 112, 8466-8476, (2008), DOI: 10.1021/jp800616r

    114. J. González-Vázquez, L. González
    A CASSCF and CASPT2 study of the photochemistry of 1,1- and 1,2-difluoroethylenes
    Chem. Phys. 349/1-3, 287-295, (2008), DOI: 10.1016/j.chemphys.2008.01.043

    113. P. Marquetand, P. Nuernberger, T. Brixner, V. Engel
    Molecular dump processes induced by chirped laser pulses
    J. Chem. Phys. 129, 074303/1-11, (2008), DOI: 10.1063/1.2960581

    112. B. Ondruschka, A. Stolle, W. Bonrath, D. Kinzel, L. González
    Kinetic model for the thermal rearrangement of cis- and trans-Pinane
    J. Phys. Chem. A 112, 5885-5892, (2008), DOI: 10.1021/jp800916b

    111. T. Rozgonyi, L. González
    A two-dimensional wave packet study of the non-adiabatic dynamics of CH2BrCl
    J. Phys. Chem. A 112, 5573-5581, (2008), DOI: 10.1021/jp8011427

    110. V. Leyva, I. Corral, T. Schmierer, B. Heinz, F. Feixas, A. Migani, L. Blancafort, P. Gilch, L. González
    Electronic states of o-Nitrobenzaldehyde: A combined experimental and theoretical study
    J. Phys. Chem. A 112, 5046-5053, (2008), DOI: 10.1021/jp711949j

    109. I. Corral, L. González
    Theoretical investigation of anthracene-9,10-endoperoxide vertical singlet and triplet excitation spectra
    J. Comput. Chem. 29, 1982-1991, (2008), DOI: 10.1002/jcc.20949

    108. P. Marquetand, V. Engel
    Analysis of laser fields for photoassociation and molecular stabilization derived from local control theory
    J. Phys. B: At. Mol. Opt. Phys. 41, 074026/1-7, (2008), DOI: 10.1088/0953-4075/41/7/074026

    107. L. P. Stepovik, M. V. Gulenova, I. M. Martynova, B. Maryasin, V. K. Cherkasov
    Titanium Tetra-tert-butoxide-tert-Butyl Hydroperoxide Oxidizing System: Physicochemical and Chemical Aspects
    Russ. J. General Chem. 78, 266-276, (2008), DOI: 10.1134/S1070363208020151

    106. I. Corral, L. González, A. Lauer, W. Freyer, H. Fidder, K. Heyne
    Identifying the low-lying electronic states of anthracene-9,10-endoperoxide
    Chem. Phys. Lett. 452, 67-71, (2008), DOI: 10.1016/j.cplett.2007.12.013

    105. H. Petzold, T. Weisheit, H. Görls, H. Breitze, G. Buntkowsky, D. Escudero, L. González, W. Weigand
    Selective carbon-carbon bond cleavage of 2,2-dibromotolane via photolysis of its appropriate (diphosphine)Pt0 complex in solid state
    Dalton Trans. 0, 1979-1981, (2008), DOI: 10.1039/b801230j

    104. O. Ernst, P. A. Sánchez-Murcia, P. Daldrop, S. P. Tsunoda, S. Kateriya, P. Hegemann
    Photoactivation of channelrhodopsin
    J. Biol. Chem. 283, 1637-1643, (2008), DOI: 10.1074/jbc.M708039200

    103. G. Zhang, J. Ma, J. Wen
    Interchain Impacts on Electronic Structures of Heterocyclic Oligomers and Polymers Containing Group 14, 15, and 16 Heteroatoms: Quantum Chemical Calculations in Combination with Molecular Dynamics Simulations
    J. Phys. Chem. B 111, 11670-11679, (2007), DOI: 10.1021/jp074784f

    102. L. González, T. Rozgonyi, D. Ambrosek, G. Pérez-Hernández
    Laser control of wavepacket photodissociation and photoisomerization dynamics in isolated molecules in "COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)". VOLUME 1. Editors: George Maroulis and Theodore E. Simos.
    AIP. Conf. Proc. Vol. 963, 576-585, (2007), DOI: 10.1063/1.2827044

    101. M. Schreiber, L. González
    Structure and bonding of Ag(I)-DNA base complexes and Ag(I)-Adenine-Cytosine mispairs
    J. Comp. Chem. 28, 2299-2308, (2007), DOI: 10.1002/jcc.20743

    100. P. Marquetand, P. Nuernberger, G. Vogt, T. Brixner, V. Engel
    Properties of wave packets deduced from quantum control fitness landscapes
    Europhys. Lett. 80, 53001/1-5, (2007), DOI: 10.1209/0295-5075/80/53001

    99. V. May, D. Ambrosek, M. Oppel, L. González
    Theory of ultrafast non-resonant multiphoton transitions in polyatomic molecules. Basics and application in optimal control theory
    J. Chem. Phys. 127, 144102, (2007), DOI: 10.1063/1.2766717

    98. D. Ambrosek, L. González
    Control of concerted two bond versus single bond dissociation in CH3Co(CO)4 via an intermediate state using pump-dump laser pulses
    J. Chem. Phys. 127, 134311, (2007), DOI: 10.1063/1.2780845

    97. I. Corral, L. González
    The electronic excited states of a model organic endoperoxide: A comparison of TD-DFT and ab initio methods
    Chem. Phys. Lett. 446, 262-267, (2007), DOI: 10.1016/j.cplett.2007.08.067

    96. R. B. Gerber, L. González, O. Kühn
    Preface, Special Issue: Molecular wave packet dynamics (in honour of Jörn Manz)
    Chem. Phys. 338, 79-80, (2007), DOI: 10.1016/j.chemphys.2007.06.001

    95. I. Corral, L. González, A. Lauer, K. Heyne
    "Light induced singlet oxygen generation" in "Biological systems: Applications and perspectives" in O. Kühn, L. Wöste (eds.): Analysis and Control of Ultrafast Photoinduced Reactions
    Springer , Heidelberg., (2007), DOI: 10.1007/978-3-540-68038-3_9

    94. M. Schreiber, L. González
    The Role of Ag(I) Ions in the Electronic Spectroscopy of Adenine-Cytosine Mispairs. A Theoretical Study
    J. Photochem. Photobiol. A: Chem. 190, 301-309, (2007), DOI: 10.1016/j.jphotochem.2007.01.035

    93. M. Atsumi, L. González, C. Daniel
    Spectroscopy of Ru(II) polypyridyl complexes used as intercalators in DNA: Towards a theoretical study of the light switch effect
    J. Photochem. Photobiol. A: Chem. 190, 310-320, (2007), DOI: 10.1016/j.jphotochem.2007.01.015

    92. S. Zilberg, S. Cogan, Y. Haas, O. Deeb, L. González
    Conical intersections in the photoisomerization and photodissociation of a chiral fluoroethylene derivative ((4-methylcyclohexylidene) fluoromethane)
    Chem. Phys. Lett. 443, 43-48, (2007), DOI: 10.1016/j.cplett.2007.06.072

    91. S. Sharif, I. G. Shenderovich, L. González, G. S. Denisov, D. N. Silverman, H.-H. Limbach
    NMR and ab initio studies of small complexes formed between water and Pyridine derivatives in solid and liquid phase
    J. Phys. Chem. A 111, 6084-6093, (2007), DOI: 10.1021/jp071725t

    90. P. Marquetand, V. Engel
    Local control theory applied to molecular photoassociation
    J. Chem. Phys. 127, 084115/1-6, (2007), DOI: 10.1063/1.2762222

    89. D. Ambrosek, S. Villaume, L. González, C. Daniel
    Photoactivity and UV absorption spectroscopy of RCo(CO)4 (R=H, CH3) organometallic complexes
    J. Phys. Chem. A 111, 4737-4742, (2007), DOI: 10.1021/jp0704259

    88. L. González, J. Manz
    "Control in organometallic complexes" in "Complex systems in the gas phase" in O. Kühn, L. Wöste (eds.): Analysis and Control of Ultrafast Photoinduced Reactions
    Springer , Heidelberg., (2007), DOI: 10.1007/978-3-540-68038-3_3

    87. L. González
    Trendbericht Theoretische Chemie: Laserkontrolle
    Nachrichten aus der Chemie 55, 315-317, (2007), DOI: 10.1002/nadc.200743746

    86. M. Schreiber, L. González
    A CASPT2 study of the excited states of adenine tautomers with silver ions
    Chem. Phys. Lett. 435, 136-141, (2007), DOI: 10.1016/j.cplett.2006.12.082

    85. P. Marquetand
    PhD Thesis: Vectorial properties and laser control of molecular dynamics
    University of Würzburg , , (2007)

    84. M. Schreiber, M. Barbatti, S. Zilberg, H. Lischka, L. González
    An ab initio study of the excited states, isomerization energy profiles and conical intersections of a chiral cyclohexylidene derivative
    J. Phys. Chem. A 111, 238-243, (2007), DOI: 10.1021/jp066090x

    83. Z. Chen, V. Stepanenko, V. Dehm, P. Prins, L. Siebbeles, J. Seibt, P. Marquetand, V. Engel, F. Würthner
    Photoluminescence and conductivity of self-assembled ?-? stacks of perylene bisimide dyes
    Chem. Eur. J. 13, 436-449, (2007), DOI: 10.1002/chem.200600889

    82. S. Koller, J. Seibt, P. Marquetand, V. Engel
    Application of a reflection principle to spectroscopic transitions in molecular dimersc
    Chem. Phys. Lett. 433, 199-203, (2006), DOI: 10.1016/j.cplett.2006.11.012

    81. L. González, C. Daniel
    Photochemistry of CH3Mn(CO)5: a multiconfigurational ab initio study
    J. Comput. Chem. 27, 1781-1786, (2006), DOI: 10.1002/jcc.20483

    80. J. Full, L. González, J. Manz
    Quantum chemistry based inversion of experimental pump-probe spectra: Model simulations for CpMn(CO)3
    Chem. Phys. 329, 126-138, (2006), DOI: 10.1016/j.chemphys.2006.06.042

    79. O. Kühn, L. González
    "Laser-driven ultrafast hydrogen transfer dynamics" in R. L. Schowen, J. T. Hynes, J. Klinman, H. H. Limbach, (eds.): Hydrogen-Transfer Reactions. Volume 1: Physical and Chemical Aspects I-III
    Wiley-VCH Weinheim , 79, (2006), DOI: 10.1002/9783527611546.ch4

    78. J. Seibt, P. Marquetand, V. Engel, F. Würthner, Z.Chen, V. Dehm
    On the geometry dependence of molecular dimer spectra with an application to aggregates of perylene bisimide
    Chem. Phys. 328, 354-362, (2006), DOI: 10.1016/j.chemphys.2006.07.023

    77. T. Rozgonyi, L. González
    On the location of conical intersections in CH2BrCl using MS-CASPT2
    J. Phys. Chem. A 110, 10251-10259, (2006), DOI: 10.1021/jp057199s

    76. L. González, J. Full
    A first principles approach to optimal control
    Theor. Chem. Acc. 116, 148-159, (2006), DOI: 10.1007/s00214-005-0035-7

    75. D. Ambrosek, M. Oppel, L. González, V. May
    Application of the optimal control theory to ultrafast nonresonant multiphoton transitions in polyatomic molecules
    Optics Comm. 264, 502-510, (2006), DOI: 10.1016/j.optcom.2006.03.079

    74. P. Marquetand, V. Engel
    Complete local control of molecular excited states photodissociation
    Chem. Phys. Lett. 426, 263-267, (2006), DOI: 10.1016/j.cplett.2006.06.003

    73. B. Maryasin, A. S. Shavyrin, J.-P. Finet, A. Yu. Fedorov
    Use of 2-(methoxycarbonyl)phenyllead triacetate in lactone synthesis
    Russ. Chem. Bull. 55, 1612-1616, (2006), DOI: 10.1007/s11172-006-0462-1

    72. S. Gräfe, P. Marquetand, V. Engel
    Classical aspects emerging from local control of energy and particle transfer in molecules, Special Issue: "Coherent Control of Photochemical and Photobiological Processes
    J. Photochem. Photobiol. A: Chem. 180, 271-276, (2006), DOI: 10.1016/j.jphotochem.2006.01.015

    71. M. Oppel
    Review of: Steven A. Edwards, The Nanotech pioneers: Where Are They Taking Us
    Biospektrum 5, 572, (2006)

    70. N. Elghobashi, L. González
    A theoretical anharmonic study of the infrared absorption spectra of FHF-, FDF-, OHF-, and ODF- anions
    J. Chem. Phys. 124, 174308-1/174308-12, (2006), DOI: 10.1063/1.2191042

    69. D. Ambrosek, S. Villaume, L. González, C. Daniel
    A multi state-CASPT2 vs. TD-DFT study of the electronic excited states of RCo(CO)4 (R=H, CH3) organometallic complexes
    Chem. Phys. Lett. 417, 545-549, (2006), DOI: 10.1016/j.cplett.2005.10.056

    68. I. Barth, L. González, C. Lasser, J. Manz, T. Rozgonyi
    Laser control of nuclear and electron dynamics: Bond selective photodissociation and electron circulation in coherent control of molecules, by B. Lasorne and G. A. Worth (eds.), CCP6
    Daresbury , U.K. ISBN 0-9545289-5-6, (2006)

    67. P. Marquetand, S. Gräfe, V. Engel, C. Meier
    "Instantaneous dynamics and quantum control: principles and applications" in B. Lasorne and G. A. Worth (eds.): Coherent Control of Molecules
    CCP6 , Daresbury, (2006)

    66. P. Marquetand, S. Gräfe, D. Scheidel, V. Engel
    Local control of the quantum dynamics in multiple potential wells
    J. Chem. Phys. 124, 054325/1-7, (2006), DOI: 10.1063/1.2167066

    65. L. González, B. Schmidt, J. Manz, M. F. Shibl
    Optical resolution of oriented enantiomers via photodissociation: quantum simulations for H2POSD
    Phys. Chem. Chem. Phys. 7, 4096-4101, (2005), DOI: 10.1039/B511495K

    64. P. Marquetand, C. Meier, V. Engel
    Local control of molecular fragmentation: The role of orientation
    J. Chem. Phys. 123, 204320/1-7, (2005), DOI: 10.1063/1.2127930

    63. J. Full, L. González, J. Manz
    Neutral-to-ionic ZEKE transition dipole couplings beyond Koopmans' picture. Application to femtosecond pump-probe spectroscopy
    Chem. Phys. 314, 143-158, (2005), DOI: 10.1016/j.chemphys.2005.01.030

    62. L. González
    Auf dem Weg zur Professorin
    Nachrichten aus der Chemie 53, 713, (2005), DOI: 10.1002/nadc.20050530650

    61. P. Marquetand, V. Engel
    Predissociation and dissociation dynamics in quantum control fields
    Chem. Phys. Lett. 407, 471-476, (2005), DOI: 10.1016/j.cplett.2005.03.136

    60. P. Marquetand, V. Engel
    Femtosecond pulse induced predissociation dynamics in static electric fields
    Phys. Chem. Chem. Phys. 7, 469-474, (2005), DOI: 10.1039/B415885G

    59. S. Gräfe, P. Marquetand, V. Engel, N. E. Henriksen, K. B. Moller
    Quantum control fields from instantaneous dynamics
    Chem. Phys. Lett. 398, 180-185, (2004), DOI: 10.1016/j.cplett.2004.09.050

    58. L. González
    Quantum control of reactions with few-cycle infrared and ultraviolet laser pulses
    J. Mol. Struct. (Theochem) 709, 207-213, (2004), DOI: 10.1016/j.theochem.2003.12.057

    57. K. Hoki, L. González, M. F. Shibl, Y. Fujimura
    Sequential pump-dump control of photoisomerization competing with photodissociation of optical isomers
    J. Phys. Chem. A 108, 6455-6463, (2004), DOI: 10.1021/jp0495038

    56. N. Elghobashi, L. González
    Breaking the strong and weak bonds of OHF- using few-cycle IR+UV laser pulses
    Phys. Chem. Chem. Phys. 6, 4071-4073, (2004), DOI: 10.1039/B409446H

    55. H. Lippert, J. Manz, M. Oppel, G. K. Paramonov, W. Radloff, H.-H. Ritzea, V. Sterta
    Control of breaking strong versus weak bonds of BaFCH3 by femtosecond IR + VIS laser pulses: theory and experiment
    Phys. Chem. Chem. Phys. 6, 4283-4295, (2004), DOI: 10.1039/B405683C

    54. N. Elghobashi, L. González, J. Manz
    Quantum model simulations of symmetry breaking and control of bond selective dissociation of FHF- using IR + UV laser pulses
    J. Chem. Phys. 120, 8002-8014, (2004), DOI: 10.1063/1.1691022

    53. K. Hoki, M. Sato, M. Yamaki, R. Sahnoun, L. González, S. Koseki, Y. Fujimura
    Chiral molecular motors ignited by femtosecond pump-dump laser pulses
    J. Phys. Chem. B 108, 4916-4921, (2004), DOI: 10.1021/jp036437l

    52. Y. Fujimura, L. González, D. Kröner, J. Manz, I. Mehdaoui, B. Schmidt
    Quantum ignition of intramolecular rotation by means of IR + UV laser pulses
    Chem. Phys. Lett. 386, 248-253, (2004), DOI: 10.1016/j.cplett.2004.01.070

    51. D. Kröner, L. González
    Optical enantioselection in a random ensemble of unidirectionally oriented chiral olefins
    Chem. Phys. 298, 55-63, (2004), DOI: 10.1016/j.chemphys.2003.11.022

    50. P. Marquetand, A. Materny, N. E. Henriksen, V. Engel
    Molecular orientation via a dynamically induced pulse-train: Wave packet dynamics of NaI in a static electric field
    J. Chem. Phys. 120, 5871-5874, (2004), DOI: 10.1063/1.1695315

    49. L. Bañares, L. González
    Química bajo control
    EL PAIS , , (2004)

    48. L. González, L. Bañares
    Hacia la química de diseño por medio del control cuántico con pulsos láser
    Anales de Química - Real Sociedad Española de Química 100, 5-15, (2004)

    47. N. Elghobashi, L. González, J. Manz
    Quantum simulations for isotopes effects of IR + UV laser pulses on symmetry and selective hydrogen bond breaking
    Z. Phys. Chem. 217, 1577-1596, (2003), DOI: 10.1524/zpch.217.12.1577.20472

    46. D. Ambrosek, M. Oppel, L. González, V. May
    Theory of ultrafast non-resonant multi-photon transitions: basics and application to CpMn(CO)3
    Chem. Phys. Lett. 380, 536-541, (2003), DOI: 10.1016/j.cplett.2003.09.041

    45. N. Elghobashi, P. Krause, J. Manz, M. Oppel
    IR + UV laser pulse control of momenta directed to specific products: Quantum model simulations for HOD* → H + OD versus HO + D
    Phys. Chem. Chem. Phys. 5, 4806-4813, (2003), DOI: 10.1039/B305305A

    44. D. Kröner, L. González
    Enantio-selective separation of axial chiral olefins by laser pulses using coupled torsion and pyramidalization motions
    Phys. Chem. Chem. Phys. 5, 3933-3942, (2003), DOI: 10.1039/B303891B

    43. D. Kröner, M. F. Shibl, L. González
    Asymmetric laser excitation in chiral molecules: quantum simulations for a proposed experiment
    Chem. Phys. Lett. 372, 242-248, (2003), DOI: 10.1016/S0009-2614(03)00407-X

    42. M. Erdmann, P. Marquetand, V. Engel
    Combined electronic and nuclear dynamics in a simple model system
    J. Chem. Phys. 119, 672-679, (2003), DOI: 10.1063/1.1578618

    41. C. Daniel, J. Full, L. González, C. Lupulescu, J. Manz, A. Merli, S. Vajda, L. Wöste
    Deciphering the reaction dynamics underlying optimal control laser fields
    Science 299, 536-539, (2003), DOI: 10.1126/science.1078517

    40. T. Rozgonyi, L. González
    Photochemistry of CH2BrCl: An ab initio and dynamical study
    J. Phys. Chem. A 106, 11150-11161, (2002), DOI: 10.1021/jp026877x

    39. J. Full, C. Daniel, L. González
    Ultrafast non-adiabatic laser-induced photodissociation dynamics of CpMn(CO)3: An ab initio quantum chemical and dynamical study
    Phys. Chem. Chem. Phys. 5, 87-96, (2002), DOI: 10.1039/B207765E

    38. K. Hoki, L. González, Y. Fujimura
    Quantum control of molecular handedness in a randomly oriented racemic mixture using three polarization components of electric fields
    J. Chem. Phys. 116, 8799-8802, (2002), DOI: 10.1063/1.1472512

    37. A. Hofmann, S. Clark, M. Oppel, I. Hahndorf
    Hydrogen adsorption on the tetragonal ZrO2(101) surface: a theoretical study of an important catalytic reactant
    Phys. Chem. Chem. Phys. 4, 3500-3508, (2002), DOI: 10.1039/B202330J

    36. K. Hoki, L. González, Y. Fujimura
    Control of molecular handedness using pump-pump laser pulses
    J. Chem. Phys. 116, 2433-2438, (2002), DOI: 10.1063/1.1432996

    35. Y. Fujimura, L. González, K. Hoki, J. Manz, Y. Ohtsuki, H. Umeda
    Quantum control of isomerization and enantiomer preparation
    "The Quantum Control of Molecular Reaction Dynamics" eds. R.J. Gordon and Y. Fujimura (World Scientific , Singapore), (2001), DOI: 10.1142/9789812791948_0003

    34. T. Rozgonyi, T. Feurer, L. González
    A MS-CASPT2 study of the low-lying electronic excited states of CH2BrCl
    Chem. Phys. Lett. 350, 155-164, (2001), DOI: 10.1016/S0009-2614(01)01273-8

    33. N. Doslic, Y. Fujimura, L. González, K. Hoki, O. Kühn, J. Manz, Y. Ohtsuki
    An ab initio approach to quantum control of isomerization reactions: Proton transfer and selective preparation of enantiomers
    Weinheim , 2001) 189-198, (2001), DOI: 10.1002/3527600183.ch9

    32. L. González, D. Kröner, I. R. Solá
    Separation of enantiomers by UV laser pulses in H2POSH: π-Pulses vs. adiabatic transitions
    J. Chem. Phys. 115, 2519-2529, (2001), DOI: 10.1063/1.1384871

    31. O. Mó, M. Yáñez, L. González, J. Elguero
    Spontaneous self-ionization in the gas-phase. A theoretical prediction
    ChemPhysChem 2, 465-467, (2001), DOI: 10.1002/1439-7641(20010716)2:7<465::AID-CPHC465>3.0.CO;2-3

    30. C. Daniel, J. Full, L. González, C. Kaposta, M. Krenz, C. Lupulescu, J. Manz, S. Minemoto, M. Oppel, P. Rosendo-Francisco, St. Vajda, L. Wöste
    Analysis and control of laser induced fragmentation processes in CpMn(CO)3
    Chem. Phys. 267, 247-260, (2001), DOI: 10.1016/S0301-0104(01)00315-9

    29. M. Oppel, G. K. Paramonov
    Optimal control of rotational motion of dissociation fragments by infrared laser pulses: application to a three-dimensional model of HONO2 in the gas phase at temperatures below 1 K
    Chem. Phys. Lett. 339, 243-254, (2001), DOI: 10.1016/S0009-2614(01)00313-X

    28. A. S. Léal, D. Kröner, L. González
    Isotopic effects on the control of molecular handedness of H2POSH by ultrashort laser pulses
    Eur. Phys. J. D 14, 185-190, (2001), DOI: 10.1007/s100530170216

    27. F. Evers, J. Giraud-Girard, S. Grimme, J. Manz, C. Monte, M. Oppel, W. Rettig, P. Saalfrank, P. Zimmermann
    Absorption and Fluorescence Excitation Spectra of 9-(N-carbazolyl)-anthracene: Effects of Intramolecular Vibrational Redistribution and Diabatic Transitions Involving Electron Transfer
    J. Phys. Chem. A 105, 2911-2924, (2001), DOI: 10.1021/jp003879d

    26. J. Full, L. González, C. Daniel
    A CASSCF/CASPT2 and TD-DFT study of the low-lying excited states of η5-CpMn(CO)3
    J. Phys. Chem. A 105, 184-189, (2001), DOI: 10.1021/jp002042f

    25. L. González, K. Hoki, D. Kröner, A. S. Léal, J. Manz, Y. Ohtsuki
    Selective preparation of enantiomers by laser pulses: From optimal control to specific pump and dump transitions
    J. Chem. Phys. 113, 11134-11142, (2000), DOI: 10.1063/1.1310595

    24. Y. Fujimura, L. González, K. Hoki, D. Kröner, J. Manz, Y. Ohtsuki
    From a racemate to a pure enantiomer by laser pulses: Quantum model simulations for H2POSH
    Angew. Chem. Int. Ed. 39, 4586-4588, (2000), DOI: 10.1002/1521-3773(20001215)39:24<4586::AID-ANIE4586>3.0.CO;2-H

    Y. Fujimura, L. González, K. Hoki, D. Kröner, J. Manz, Y. Ohtsuki
    Zur Laserpuls-Präparation reiner Enantiomere aus einem Racemat: Quantenmechanische Modellsimulation für H2POSH
    Angew. Chem. 112, 4785-4788, (2000), DOI: 10.1002/1521-3757(20001215)112:24<4785::AID-ANGE4785>3.0.CO;2-L

    23. P. Gunther, M. Oppel, H. Baumgartel
    Chemical Reactions in Ionic Molecular Aggregates. An ab initio and R2PI-Study of the Halogenbenzene/Ammonia System
    Zeitschrift für Physikalische Chemie 214, 1569, (2000), DOI: 10.1524/zpch.2000.214.11.1569

    22. F. Fernández-Morata, M. Alcamí, L. González, M. Yáñez
    Thermochemistry of the reactions F+(3P, 1D) + PH3 in the gas phase
    J. Phys. Chem. A 104, 8075-8080, (2000), DOI: 10.1021/jp000674w

    21. S. Wilsey, L. González, M. A. Robb, K. N. Houk
    Ground- and excited-state surfaces for the [2+2]-photocycloaddition of α , β=-Enones to Alkenes
    J. Am. Chem. Soc. 122, 5866-5876, (2000), DOI: 10.1021/ja0006595

    20. C. Eisenhardt, M. Oppel, H. Baumgartel
    Excited state photoelectron spectroscopy on molecular aggregates containing aromatic molecules
    J. Electron Spectros. Relat. Phenomena 108, 141-151, (2000), DOI: 10.1016/S0368-2048(00)00137-7

    19. M. Oppel, G. Paramonov
    Infrared-laser-pulse control of bond- and state-selective excitation, dissociation and space quantization: application to a three-dimensional model of HONO2 in the ground electronic state
    Appl. Phys. B 71, 319-329, (2000), DOI: 10.1007/s003400000348

    18. O. Brackhagen, H. Busse, J. Giraud-Girard, J. Manz, M. Oppel
    Fluorescence lifetimes of 9-(N-carbazolyl)-anthracene: Effects of intramolecular vibrational redistribution and electronic transitions in coupled bright and dark states
    J. Chem. Phys. 112, 8819, (2000), DOI: 10.1063/1.481497

    17. L. González, O. Mó, M. Yáñez
    "Protonation and deprotonation of thiomalonaldehyde. The role of intramolecular hydrogen bond" in S. S. Xantheas (ed), Recent Theoretical and Experimental Advances in Hydrogen-Bonded Clusters, NATO-ASI, Series C, Kluwer
    Academic Publishers Dordrecht 561, 393-402, (2000)

    16. M. Oppel, G. Paramonov
    Picosecond laser control of bond-selective dissociation and clockwise and anticlockwise rotation of the dissociation fragments: applications to a three-dimensional model of HONO2 in the ground electronic state.
    Chem. Phys. 250, 131-143, (1999), DOI: 10.1016/S0301-0104(99)00319-5

    15. M. Oppel, G. Paramonov
    Selective vibronic excitation and bond breaking by picosecond UV and IR laser pulses: application to a two-dimensional model of HONO2
    Chem. Phys. Lett. 313, 332-340, (1999), DOI: 10.1016/S0009-2614(99)01095-7

    14. M. Oppel, G. Paramonov
    Infrared-laser control of vibrational state redistribution during molecular dissociation: The time-dependent flux method in model simulations for HONO2 in the excited electronic state.
    Phys. Rev. A 60, 3663, (1999), DOI: 10.1103/PhysRevA.60.3663

    13. L. González, O. Mó, M. Yáñez
    Density functional theory study on ethanol dimers and cyclic ethanol trimers
    J. Chem. Phys. 111, 3855-3861, (1999), DOI: 10.1063/1.479689

    12. Y. Fujimura, L. González, K. Hoki, J. Manz, Y. Ohtsuki
    Selective preparation of enantiomers by laser pulses: Quantum model simulations for H2POSH
    Chem. Phys. Lett. 306, 1-8, (1999), DOI: 10.1016/S0009-2614(99)00440-6

    Y. Fujimura, L. González, K. Hoki, J. Manz, Y. Ohtsuki
    Corrigendum to: Selective preparation of enantiomers by laser pulses: Quantum model simulation for H2POSH
    Chem. Phys. Lett. 310, 578-579, (1999), DOI: 10.1016/S0009-2614(99)00795-2

    11. L. González, O. Mó, M. Yáñez
    Substituent effects on the strength of the intramolecular hydrogen bond of thiomalonaldehyde
    J. Org. Chem. 64, 2314-2321, (1999), DOI: 10.1021/jo981982h

    10. N. Doslic, K. Sundermann, L. González, O. Mó, J. Giraud-Girard, O. Kühn
    Ultrafast photoinduced dissipative hydrogen switching dynamics in thioacetylacetone
    Phys. Chem. Chem. Phys. 1, 1249-1257, (1999), DOI: 10.1039/A808452A

    9. M. Oppel, G. Paramonov
    Ultrafast laser control of vibrational dynamics for a two-dimensional model of HONO2 in the ground electronic state: separation of conformers, control of the bond length, selective preparation of the discrete and the continuum states
    Chem. Phys. 232, 111-130, (1998), DOI: 10.1016/S0301-0104(98)00091-3

    8. L. González, O. Mó, M. Yáñez, J. Elguero
    Very strong hydrogen bonds in neutral molecules: the phosphinic acid dimers
    J. Chem. Phys. 109, 2685, (1998), DOI: 10.1063/1.476868

    7. L. González, O. Mó, M. Yáñez
    High level ab initio and DFT studies on methanol-water dimers and cyclic methanol-(water)2 trimer
    J. Chem. Phys. 109, 139-150, (1998), DOI: 10.1063/1.476531

    6. J. Manz, M. Oppel, G. Paramonov
    Quasi-coherent molecular vibrations with energies above the dissociation threshold in the ground electronic state
    J. Phys. Chem. A 102, 4271-4276, (1998), DOI: 10.1021/jp980213z

    5. L. González, O. Mó, M. Yáñez
    Proton transfer in dissociative protonation processes
    J. Phys. Chem. A 102, 1356-1364, (1998), DOI: 10.1021/jp971849d

    4. L. González, O. Mó, M. Yáñez
    High level ab initio calculations on the intramolecular hyudrogen bond in thiomalonaldehyde
    J. Phys. Chem. A 101, 9710-9719, (1997), DOI: 10.1021/jp970735z

    3. L. González, O. Mó, M. Yáñez
    High level ab initio vs DFT calculations on (H20)2-H20 clusters as prototypes of multiples hydrogen bond systems
    J. Comp. Chem. 18, 1124-1135, (1997), DOI: 10.1002/(SICI)1096-987X(19970715)18:9<1124::AID-JCC2>3.0.CO;2-T

    2. L. González, O. Mó, M. Yáñez
    High level ab initio calculations on the 1,2-dithioglioxal/1,2-dithiete isomerism
    Chem. Phys. Lett. 263, 407-413, (1996), DOI: 10.1016/S0009-2614(96)01240-7

    1. L. González, O. Mó, M. Yáñez, J. Elguero
    Cooperative effects in water trimers. The performance of density functional approaches
    J. Mol. Struct. (Theochem) 371, 1-10, (1996), DOI: 10.1016/S0166-1280(96)04532-0

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