 | University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria |
| Publications |
Software update: The SHARC Program for Nonadiabatic Dynamics - Version 4 (submitted), (2026) 886. F. A. Korsaye, L. González Gradient-based Curvature-only Time-derivative Coupling for Surface Hopping and Coherent Switching with Decay of Mixing: Application to SO2 and Molecular Tully Models (submitted), (2026) F. A. Korsaye, L. González Extending SHARC to Periodic Systems: A SHARC–VASP Interface for First-Principles Nonadiabatic Dynamics (submitted), (2026) M. Romanelli, M. Sahre, S. Mai, G. Kresse, L. González Excited States from Restricted Open Shell Plane-Wave DFT (submitted), (2026) M. J. Sahre, M. Romanelli, M. Marsman, L. González, G. Kresse Probing the Role of Spin-vibronic Coupling and Anharmonic Excursions in the Photoinduced Spin-crossover Process of an Fe(III) Complex Using Ultrafast Electron Diffraction and Temperature-dependent Transient Absorption Spectroscopy (submitted), (2026) 882. Á. Campos-Lendínez, J. Lucia-Tamudo, E. S. Da Silva, X. Sala, J. Muñoz Direct Synthesis of Organo-Modified 2D Germanene via Amination Chemistry: A Platform for Ultrasensitive Electrosensing (submitted), (2026) 881. M. X. Tiefenbacher, J. C. B. Dietschreit, A. Axelrod, R. Gómez-Bombarelli, L. González Design Rules for Tuning Thermal Lifetimes of Arylazopyrazole Photoswitches (submitted), (2026) M. X. Tiefenbacher, J. C. B. Dietschreit, A. Axelrod, R. Gómez-Bombarelli, L. González A Benchmarking Protocol for Computing Ionization Potential of DNA Nucleobases (submitted), (2026) 879. G. Ganguly, L. González Predictive Design of Fulvalene-Bridged Bimetallic Molecular Solar–Thermal Fuels (submitted), (2026) G. Ganguly, L. González A Photocatalytically Active Rotaxane Mimicking Photosystem I (submitted), (2026) M. Müßler, M. Semwal, K. P. Zois, L. Blechschmidt, B. M. W. Roberts, A. K. Mengele, L. Zedler, P. A. Hoffmann, L. D. Kapp, M. von Delius, L. González, B. Dietzek-Ivanšić, S. Rau DNA–Liposome Hybrids Enable Energy Transfer Across Membrane Interfaces (submitted), (2026) J. Bösking, R. Jacobi, N. Alleva, R. E. P. Nau, J. Gačanin, L. González, T. Weil, A. Pannwitz Environmental Tuning of Charge Transfer in Palmatine (submitted), (2026) 875. D. Zanetti, S. Sarkar, E. C. Galleposo, L. van Dam, L. González, D. Bonifazi Modular Synthesis of Polycyclic Aromatic Hydrocarbons Enabled by Electrophotocatalysis (submitted), (2026) 874. H. Hu, S. Mai, P. Peng, A. Baltuška, X. Xie Electron Orbital Angular Momentum Polarization in Neutral Atoms (submitted), (2026) H. Hu, S. Mai, P. Peng, A. Baltuška, X. Xie In-situ Surface Reconstruction of Silver-based MOCHAs via Chalcogen Depletion for Durable CO2-to-CO Electrocatalysis J. CO2 Util., (accepted), (2026) 872. L. G. A. do Nascimento, S. S. Souza, P. H. O. Santiago, V. M. Ramos, J. Ellena, A. P. de Lima Batista, S. Nikolaou Investigating the Spectroscopic Properties and Interaction with DNA of New RuII-Naphthalimide Complexes Spectrochim. Acta A Mol. Biomol. Spectrosc. 362, 128140, (2026), DOI: 10.1016/j.saa.2026.128140 871. O. Bokareva, L. González, S. Mai Predicting Excited-State Lifetimes in Cobalt(III) Polypyridyl Complexes: From Quantum Chemistry to Nonadiabatic Dynamics Coord. Chem. Rev. 564, 218055, (2026), DOI: 10.1016/j.ccr.2026.218055 870. J. C. B. Dietschreit, S. Mai, L. González The Entropic Barrier around the Conical Intersection Seam J. Chem. Phys. 164, 244112, (2026), DOI: 10.1063/5.0322805 J. C. B. Dietschreit, S. Mai, L. González Umbrella Sampling for Excited States using a Semiempirical Method J. Am. Chem. Soc. Au., (2026), DOI: 10.1021/jacsau.6c00302 868. S. Majumdar, M. Steiner, J. C. B. Dietschreit, S. Roy, D. Willimetz, L. Grajciar, R. Gómez-Bombarelli Reweighting Free Energy Profiles between Universal Machine Learning Interatomic Potentials for Fast Consensus Building arXiv, (2026), DOI: 10.48550/arXiv.2605.15630 867. X. Yang, M. M. Reiner, B. Bachmair, L. González, J. C. B. Dietschreit, C Dellago NATPS: Nonadiabatic Transition Path Sampling Using the Time-Reversible Mapping Approach to Surface Hopping J. Phys. Chem. Lett. 17, 6014–6023, (2026), DOI: 10.1021/acs.jpclett.6c00910 X. Yang, M. M. Reiner, B. Bachmair, L. González, J. C. B. Dietschreit, C Dellago Elucidating the Transition Kernel and Anharmonic Coupling in the Spin-crossover Process of a [FeIII(qsal)2] CH3OSO3 Complex Angew. Chem. Int. Ed. 65, e1079807, (2026), DOI: 10.1002/anie.1079807 S. Mitra, D. Farkhutdinova, S. Mai, S. A. Hayes, Y. Jiang, T. Ishikawa, K. Takahashi, L. González, R. J. Dwayne Miller Polymer-Brush Confinement Modulates Redox Behavior of a MnV Polyoxometalate Water-Oxidation Catalyst Electrochimica Acta 571, 148951, (2026), DOI: 10.1016/j.electacta.2026.148951 S. Tippner, E. Hörl, L. González Mimicking a Light-Harvesting Complex to Accelerate Photooxidation in Asymmetric Lipid Membrane Nanoreactors Angew. Chem. Int. Ed. 65, e1785862, (2026), DOI: 10.1002/anie.1785862 J. Bösking, R. E. P. Nau, N. Alleva, R. Jacobi, T. Meyer-Zedler, H. Voßhenrich, F. Mazotta, I. Lieberwirth, D. Ng, M. Schmitt, J. Popp, L. González, T. Weil, A. Pannwitz Self-consistent vertex corrected GW with static and dynamic screening using tensor hypercontraction: assessment of molecular ionization potentials arXiv, (2026) 862. A. T. Barth, D. Farkhutdinova, A. P. Faulkner, I. Y. Dzaye, J. P. Wheeler, L. González, F. N. Castellano Deciphering the Excited-State Landscape of Cr(III) Tris(diimines) Using [Cr(phen)3]3+ Inorg. Chem. Front. 13, 4831 - 4841, (2026), DOI: 10.1039/D6QI00728G 861. S. Tippner, M. Remmers, S. Mai, B. Mashtakov, M. Mondeshki, C. Streb, L. González Oxidation State Determines Solvent Structure Around a Manganese-Vanadium Polyoxometalate Water-Oxidation Catalyst Angew. Chem. Int. Ed. 65, e9168848, (2026), DOI: 10.1002/anie.9168848 S. Tippner, M. Remmers, S. Mai, B. Mashtakov, M. Mondeshki, C. Streb, L. González S. Tippner, M. Remmers, S. Mai, B. Mashtakov, M. Mondeshki, C. Streb, L. González S. Tippner, M. Remmers, S. Mai, B. Mashtakov, M. Mondeshki, C. Streb, L. González Ligand Field Determines g-Tensor Anisotropy and Biradical Character of (L)RuV=O and (L)RuV=N Catalytic Intermediates ChemRxiv, (2026) 859. R. Jacobi, L. González Controlling DNA Three-Way Junction Conformations via Base Pairing Small Struct. 7, e202500815, (2026), DOI: 10.1002/sstr.202500815 R. Jacobi, L. González The Python Simulations of Chemistry Framework: 10 Years of an Open-Source Quantum Chemistry Project arXiv, (2026) 857. R. Barrett, J. C. B. Dietschreit, J. Westermayr Incorporating Long-Range Interactions via the Multipole Expansion into Ground and Excited-State Molecular Simulations npj Comput. Mater. 12, 135, (2026), DOI: 10.1038/s41524-026-02048-3 R. Barrett, J. C. B. Dietschreit, J. Westermayr Local Environment Effects on Light-driven CO2 Reduction in Liposomes ACS Catalysis 16, 4362–4372, (2026), DOI: 10.1021/acscatal.5c03610 855. L. A. Prieto, N. Khiar-Fernández, R. Calderón-Ruiz, E. Giraud, J. M. Calderón-Montaño, J. Lucia-Tamudo, R. León, J. A. Pérez-Simón, M. López-Lázaro, R. Recio, E. de la Torre, V. Valdivia, I. Fernández Potent Nrf2-Inducing C6-Isothiocyanate Glucose Derivatives with Dual Antioxidant and Antitumor Activity Antioxidants 15, 123, (2026), DOI: 10.3390/antiox15010123 854. C. De Luca, E. Galleposo, R. R. Ferreira, C. Puccinelli, H. Peterlik, P. K. Mondal, L. van Dam, J. C. B. Dietschreit, Y. Shimomura, G. Konishi, D. Bonifazi Benzoyl-xanthenoxanthenes: Versatile Chromophores for Light-engaging Applications Angew. Chem. Int. Ed. 65, e23349, (2026), DOI: 10.1002/anie.202523349 C. De Luca, E. Galleposo, R. R. Ferreira, C. Puccinelli, H. Peterlik, P. K. Mondal, L. van Dam, J. C. B. Dietschreit, Y. Shimomura, G. Konishi, D. Bonifazi Modelling and Estimation of Chemical Reaction Yields from High-throughput Experiments Commun. Chem. 9, 61, (2026), DOI: 10.1038/s42004-025-01866-8 T. Krivobokova, R-A, Morariu, G. Finocchio, B. Maryasin Tailored GAFF Parameters for Pentamethylcyclopentadienyl Rh(I/III) Complexes with α-diimine ligands: Validation and Solvation Studies J. Phys. Chem. B 130, 472–485, (2026), DOI: 10.1021/acs.jpcb.5c07040 R. Jacobi, K. P. Zois, A. Mengele, S. Rau, L. González Molecular Orientation and Structure Formation of BOPHY Chromophores in Langmuir Films: A Combined Experimental and Theoretical Study Adv. Mater. Interf. 12, e00550, (2025), DOI: 10.1002/admi.202500550 M. L. Hupfer, R. Jacobi, P. Fischer, A. Elmanova, S. Jasmin Finkelmeyer, W. Dehaen, P. Fontaine, L. González, M. Presselt An Excitation Strategy for the Initial Condition Generation for Surface Hopping Trajectories using Electron-only Dynamics including Explicit Laser Pulses J. Chem. Theory Comput. 21, 12741–12754, (2025), DOI: 10.1021/acs.jctc.5c01390 L. Grünewald, L. van Dam, S. Mai Multiconfigurational Electronic Structure Calculations Explain the Role of Ligands in g-Tensor Anisotropy for RuIII Complexes Phys. Chem. Chem. Phys. 27, 22937-22953, (2025), DOI: 10.1039/d5cp03298a Cover Image: Benchmarking Structures and UV–Vis Spectra of Iron Complexes Against Experimental Data J. Phys. Chem. A 129, 10481-10495, (2025), DOI: 10.1021/acs.jpca.5c06391 847. E. Gangrskaia, T. Schachinger, C. Eisenmenger-Sittner, L. Grünewald, S. Mai, A. Baltuška, A. Pugžlys, A. Bellissimo Probing Optical Magnetic Dipole Transitions in Eu³ using Structured Light and Nanoscale Sample Engineering ACS Photonics 12, 6308–6317, (2025), DOI: 10.1021/acsphotonics.5c01790 E. Gangrskaia, T. Schachinger, C. Eisenmenger-Sittner, L. Grünewald, S. Mai, A. Baltuška, A. Pugžlys, A. Bellissimo
Unraveling the Photoisomerization Mechanism of Group-8 Fulvalene-Bridged Bimetallic Complexes for Molecular Solar—Thermal Energy Storage J. Am. Chem. Soc. 147, 41855–41866, (2025), DOI: 10.1021/jacs.5c14186 G. Ganguly, L. González Trendbericht Theoretische Chemie 2025 1/2: Maschinelles Lernen für angeregte Zustände Nachr. Chem. 73, 54-61, (2025), DOI: 10.1002/nadc.20254152404 844. P. Pokhilko, D. Zgid Homotopy Continuation Method for Solving Dyson Equation Fully Self-Consistently: Theory and Application to NdNiO2 J. Chem. Phys. 163, 164124, (2025), DOI: 10.1063/5.0288359 843. D. Poletto, M. Marongiu, D. Hernández-Castillo, R. R. Ferreira, M. Crosta, P. K. Mondal, L. González, D. Bonifazi BN/BO Doping of peri-Acenoacenes: Modulating Excited States in Trapeziumene Congeners Angew. Chem. Int. Ed. 64, e202517114, (2025), DOI: 10.1002/anie.202517114 D. Poletto, M. Marongiu, D. Hernández-Castillo, R. R. Ferreira, M. Crosta, P. K. Mondal, L. González, D. Bonifazi Cover Image: Nonadiabatic Molecular Dynamics on Quantum Computers: Challenges and Opportunities Pure Appl. Chem. 97, 1647-1665, (2025), DOI: 10.1515/pac-2025-0599 841. I. Klose, C. Knittl-Frank, N. G.-Simonian, B. Maryasin, D. Kaiser, N. Maulide Synthesis of Sterically Congested Carbonyl Compounds via an ipso-Selective Sulfonium Rearrangement J. Am. Chem. Soc. 147, 37899–37906, (2025), DOI: 10.1021/jacs.5c13777 840. K. Zhiliaev, B. Maryasin, H. Kählig, M. Gil-Sepulcre, J. Mateos Cationic Selenuranes – Bench-Stable Sources of Se(III) Radicals Angew. Chem. Int. Ed. 64, e202513534, (2025), DOI: 10.1002/anie.202513534 K. Zhiliaev, B. Maryasin, H. Kählig, M. Gil-Sepulcre, J. Mateos Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics J. Chem. Theory Comput. 21, 8634-8649, (2025), DOI: 10.1021/acs.jctc.5c01002 838. P. Lechner, G. Ganguly, M. J. Sahre, G. Kresse, J. C. B. Dietschreit, L. González Spin Frustration Determines the Stability and Reactivity of Metal-Organic Frameworks with Triangular Iron(III)-oxo Clusters Angew. Chem. Int. Ed. 64, e202514014, (2025), DOI: 10.1002/anie.202514014 Cover Image: P. Lechner, G. Ganguly, M. J. Sahre, G. Kresse, J. C. B. Dietschreit, L. González P. Lechner, G. Ganguly, M. J. Sahre, G. Kresse, J. C. B. Dietschreit, L. González Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations J. Chem. Theory Comput. 21, 8994–9008, (2025), DOI: 10.1021/acs.jctc.5c00878 S. Mausenberger, S. Polonius, S. Mai, L. González Mechanistic Insight into para-Substituent Control of Thermal Half-Lives in Arylazopyrazole Photoswitches Angew. Chem. Int. Ed. 64, e202514433, (2025), DOI: 10.1002/anie.202514433 K. Schlögl, N. K. Singer, D. Dreier, H. Kalaus, R. C. O. Conceição, M. D. Mihovilovic, L. González Cover Image: Cover Image: K. Schlögl, N. K. Singer, D. Dreier, H. Kalaus, R. C. O. Conceição, M. D. Mihovilovic, L. González K. Schlögl, N. K. Singer, D. Dreier, H. Kalaus, R. C. O. Conceição, M. D. Mihovilovic, L. González Machine Learning for Nonadiabatic Molecular Dynamics: Best Practices and Recent Progress Chem. Sci. 16, 17542-17567 , (2025), DOI: 10.1039/D5SC05579B 834. E. Sangiogo Gil, L. Ibele, R. Bleyer, L. González Velocity Rescaling in Surface Hopping Based on Atomic Contributions to Electronic Transitions J. Chem. Theory Comput. 21, 8278–8290, (2025), DOI: 10.1021/acs.jctc.5c00737 E. Sangiogo Gil, L. Ibele, R. Bleyer, L. González Tautomer aspects in the Excited-state Dynamics in 2-Thiocytosine: Intersystem Crossing in the Absence of the Thiocarbonyl Group Chem. Sci. 16, 15015-15028, (2025), DOI: 10.1039/D5SC01442E 832. V. M. Ramos, B. C. Severino, A. P. de Lima Batista Abordagens DFT para Espectros de Absorção UV-Vis: Explorando Semelhanças e Diferenças em Composto Orgânico e de Coordenação Quim. Nova 48, e-20250179, 1-12, (2025), DOI: 10.21577/0100-4042.20250179 Cover Image: Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics J. Phys. Chem. A 129, 7023–7050, (2025), DOI: 10.1021/acs.jpca.5c02171 830. 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 J. Phys. Chem. A 129, 6482–6517, (2025), DOI: 10.1021/acs.jpca.5c02047 829. J. Haberhauer, S. Mai, L. González, C. Haettig Surface Hopping Simulations Reveal Deactivation Pathways of a Charge Transfer System with Planarizing and Twisting Motion Phys. Chem. Chem. Phys. 27, 14985-14998 , (2025), DOI: 10.1039/D5CP00889A 828. F. Bogdain, S. Mai, L. González, O. Kühn BSE@GW-Based Protocol for Spin-Vibronic Quantum Dynamics Using the Linear Vibronic Coupling Model. Formulation and Application to an Fe(II) Compound Phys. Chem. Chem. Phys. 27, 15609-15621 , (2025), DOI: 10.1039/D5CP01208B F. Bogdain, S. Mai, L. González, O. Kühn Fluorinated Fullerene Interlayers for Tin Halide Perovskite Solar Cells with Enhanced Operational Air Stability and Minimized Voltage Losses EES Solar 1, 608, (2025), DOI: 10.1039/D5EL00071H 826. P. Pokhilko, C.-N. Yeh, M. Morales, D. Zgid Tensor Hypercontraction for Self-Consistent Vertex Corrected GW with Static and Dynamic Screening: Applications to Molecules and Solids with Superexchange J. Chem. Phys. 162, 244110, (2025), DOI: 10.1063/5.0269572 825. J. Lucia-Tamudo, M. Menkel-Lantz, E. Tapavicza First Principles Prediction of Wavelength-dependent Isomerization Quantum Yields of a Second-generation Molecular Nanomotor Phys. Chem. Chem. Phys. 27, 12519-12531 , (2025), DOI: 10.1039/D5CP01063B 824. G. Iannelli, P. Spieß, R. Meyrelles, D. Kaiser, L. González, N. Maulide Diastereoselective Umpolung Cyclisation of Ketones Promoted by Hypervalent Iodine Chem. Sci. 16, 10944-10950, (2025), DOI: 10.1039/D5SC01085C 823. S. Polonius, L. González, S. Mai Ultrafast Solvent Migration in an Iron Complex Revealed by Nonadiabatic Dynamics Simulations Chem. Sci. 16, 11128-11137 , (2025), DOI: 10.1039/D5SC01174D S. Polonius, L. González, S. Mai Photochemical Arylation Reactions Mediated by a Terpyridine Cobalt Complex Eur. J. Org. Chem. 28, e202500398, (2025), DOI: 10.1002/ejoc.202500398 821. L.A. Prieto, N. Khiar-Fernandez, J.M. Calderón-Montaño, M. López-Lázaro, J. Lucia-Tamudo, J.J. Nogueira, R. León, N. Moreno-Rodríguez, V. Valdivia, R. Recio, I. Fernández Exploring the Broad-spectrum Activity of Carbohydrate-based Iberin Analogues: From Anticancer Effect to Antioxidant Properties Eur. J. Med. Chem. 289, 117469, (2025), DOI: 10.1016/j.ejmech.2025.117469 820. M. X. Tiefenbacher, B. Bachmair, C. Cheng-Giuseppe, J. Westermayr, P. Marquetand, J. C. B. Dietschreit, L. González Excited-state Nonadiabatic Dynamics in Explicit Solvent Using Machine Learned Interatomic Potentials Digital Discovery 4, 1478-1491, (2025), DOI: 10.1039/D5DD00044K This article is part of the themed collection:
M. X. Tiefenbacher, B. Bachmair, C. Cheng-Giuseppe, J. Westermayr, P. Marquetand, J. C. B. 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 818. 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. 64, e202423393, (2025), DOI: 10.1002/anie.202423393 Cover Image: N. Sinambela, R. Jacobi, D. Sorsche, L. González, A. Pannwitz 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 T. Piteša, 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 815. 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 814. 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 129, 2105–2114, (2025), DOI: 10.1021/acs.jpcb.4c07928 S. Tippner, D. Hernández-Castillo, F. H. Schacher, L. González Direct Observation of Ultrafast Symmetry Reduction During Internal Conversion of 2-thiouracil Using Coulomb Explosion Imaging Nature Commun. 16, 2074, (2025), DOI: 10.1038/s41467-025-57083-3 812. K. Song, R. Meyrelles, G. Pilet, B. Maryasin, M. Médebielle, J. Merad Dication Disulfuranes as Photoactivatable Sources of Radical Organocatalysts Angew. Chem. Int. Ed. 64, e202419751, (2025), DOI: 10.1002/anie.202419751 811. R. Meyrelles, B. Brutiu, B. Maryasin Computational Insights into the Mechanism of Lewis Acid-Catalyzed Alkene-Aldehyde Coupling ChemPlusChem 90, e202400751, (2025), DOI: 10.1002/cplu.202400751 810. A. R. Tan, J. C. B. 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 809. 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. 64, e202409688, (2025), DOI: 10.1002/anie.202409688 808. S. Iskakov, C.-N. Yeh, P. Pokhilko, Y. Yu, L. Zhang, G. Harsha, V. Abraham, M. Wen, M. Wang, J. A. Adamski, T. Chen, E. Gull, D. Zgid Green/WeakCoupling: Implementation of Fully Self-Consistent Finite-Temperature Many-Body Perturbation Theory for Molecules and Solids Comp. Phys. Comm. 306, 109380, (2025), DOI: 10.1016/j.cpc.2024.109380 807. 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 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:
This article is part of the themed collection:
E. Sangiogo Gil, M. Oppel, J. Kottmann, L. González
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. Ibele, E. Sangiogo Gil~, E. V. Arribas, F. Agostini How Carbodiimide Modulates Oligomer Migration and Molar Mass in Recycled Poly(Lactic Acid): A Study Using UPLC-QTOF-MSE ACS Appl. Polym. Mater. 6, 15230-15241, (2024), DOI: 10.1021/acsapm.4c03030 803. 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 802. J. Lucia-Tamudo, R. López-Sánchez, S. Díaz-Tendero, J. J. Nogueira Effect of Weak Intermolecular Interactions on the Ionization of Benzene Derivatives Dimers J. Chem. Phys. 161, 164309, (2024), DOI: 10.1063/5.0226339 801. 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 Assessing and Applying DFT Approaches for Geometries and UV-Vis Absorption Spectra of Tetragonal Iron(II) Complexes Theor. Chem. Acc. 143, 72, (2024), DOI: 10.1007/s00214-024-03150-9 799. 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 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 797. 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 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 Diastereoselective Hydride Transfer Enables a Synthesis of Chiral 1,5-Carboxamido-Trifluoromethylcarbinols Chem. Sci. 15, 15751-15756 , (2024), DOI: 10.1039/D4SC05049E 794. 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 793. P. Pokhilko, C.-N. Yeh, M. Morales, D. Zgid Tensor Hypercontraction for Fully Self-Consistent Imaginary-Time GF2 and GWSOX Methods: Theory, Implementation, and Role of the Green's Function Second-Order Exchange for Intermolecular Interactions J. Chem. Phys. 161, 084108, (2024), DOI: 10.1063/5.0215954 792. 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 Unimolecular Net Heterolysis of Symmetric and Homopolar σ-bonds Nature 632, 550–556, (2024), DOI: 10.1038/s41586-024-07622-7 790. 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
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 788. J. Lucia-Tamudo, J. J. Nogueira, S. Díaz-Tendero Charge Transfer Mechanism in Guanine-based Self-Assembled Monolayers on a Gold Surface Langmuir 40, 15129–15139, (2024), DOI: 10.1063/5.0226339 787. 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
T. Piteša, S. Polonius, L. González, S. Mai
One-Electron Oxidation Potentials and Hole Delocalization in Double-Stranded DNA J. Chem. Inf. Model. 64, 4802–4810, (2024), DOI: 10.1021/acs.jcim.4c00528 785. 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 784. 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 783. 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 782. E. Gangrskaia, A. Bellissimo, V. Shumakova, S. Pulikottil Alex, I. Bugár, L. Grünewald, S. Mai, T. Schachinger, D. Pysz, R. Buczyński, A. Baltuška, A. Pugžlys Spatially and Spectrally Selective Excitation of Magnetic Dipole Transitions in Eu3+ Doped Yttrium Oxide CLEO 2024 paper JTu2A.132, ISBN: 978-1-957171-39-5, (2024), DOI: 10.1364/CLEO_AT.2024.JTu2A.132 E. Gangrskaia, A. Bellissimo, V. Shumakova, S. Pulikottil Alex, I. Bugár, L. Grünewald, S. Mai, T. Schachinger, D. Pysz, R. Buczyński, A. Baltuška, A. Pugžlys 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 780. 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 Preface: Tribute to Roland Lindh J. Phys. Chem. A 128, 3047–3048, (2024), DOI: 10.1021/acs.jpca.4c01499 This article is part of the special issue: 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 777. 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 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 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 774. 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 773. 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 This article is part of the special issue: R. Jacobi, L. González 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 Modeling Solvent Effects and Convergence of 31P-NMR Shielding Calculations with COBRAMM J. Comput. Chem. 45, 1562-1575, (2024), DOI: 10.1002/jcc.27338 770. 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. 63, e202318304, (2024), DOI: 10.1002/anie.202318304 769. J. K. Szántó, J. C. B. 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 768. E. Gangrskaia, A. Bellissimo, V. Shumakova, S. Pulikottil Alex, I. Bugár, L. Grünewald, S. Mai, T. Schachinger, D. Pysz, R. Buczyński, A. Baltuška, A. Pugžlys Spectrally Selective Excitation of Electric Dipole and Magnetic Dipole Transitions in Eu3+Y2O3 Nanostructures In High-Brightness Sources and Light-Driven Interactions Congress paper JTu4A.3, ISBN: 978-1-957171-35-7, (2024), DOI: 10.1364/EUVXRAY.2024.JTu4A.3 E. Gangrskaia, A. Bellissimo, V. Shumakova, S. Pulikottil Alex, I. Bugár, L. Grünewald, S. Mai, T. Schachinger, D. Pysz, R. Buczyński, A. Baltuška, A. Pugžlys 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 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 765. 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 764. 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 763. 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/s42004-024-01118-1 762. 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 761. 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 760. 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 759. C. Pieroni, E. Sangiogo Gil, L. 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 758. T. Krivobokova, G. Finocchio, B. Maryasin Factorizing Yields in Buchwald-Hartwig Amination (submitted), (2023) T. Krivobokova, G. Finocchio, B. Maryasin Mechanistic Study on Selenium- and Sulfur-Mediated Isomerization of Hydroxamic Acids Chem. - Eur. J. 29, e202302386, (2023), DOI: 10.1002/chem.202302386 756. A. R. Tan, S. Urata, S. Goldman, J. C. B. 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/s41524-023-01180-8 755. L. 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 754. 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 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: D. Hernández-Castillo, R. E. P. Nau, M. Schmid, S. Tschierlei, S. Rau, 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 751. 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 One-Electron Oxidation Potentials and Hole Delocalization in Heterogeneous Single-Stranded DNA. Biochemistry 62, 3312-3322, (2023), DOI: 10.1021/acs.biochem.3c00324 749. 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 748. 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) 747. 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/B978-0-12-821978-2.00152-5 746. 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, 16326-16335 , (2023), DOI: 10.1039/D3DT01736B 745. 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 744. N. Kovács, P. Zobel Computational Screening of Photodynamics of Transition-Metal Complexes Chemrxiv, (2023), DOI: 10.26434/chemrxiv-2023-mbh7p 743. 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 State-Interaction Approach for Evaluating g-Tensors Within EOM-CC and RAS-CI Frameworks: Theory and Benchmarks J. Phys. Chem. A 127, 8459-8472, (2023), DOI: 10.1021/acs.jpca.3c04134 741. 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 740. 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 739. 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 738. P. Pokhilko, D. Zgid Natural Orbitals and Two-Particle Correlators as Tools for Analysis of Effective Exchange Couplings in Solids Phys. Chem. Chem. Phys. 25, 21267-21279, (2023), DOI: 10.1039/d3cp01975f This article is part of the themed collection: Entropy and Energy Profiles of Chemical Reactions J. Chem. Theory Comput. 19, 5369-5379, (2023), DOI: 10.1021/acs.jctc.3c00448 736. 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/s41467-023-39413-5 735. D. Vörös, S. Mai Role of Ultrafast Internal Conversion and Intersystem Crossing in the Nonadiabatic Relaxation Dynamics of ortho-Nitrobenzaldehyde J. Phys. Chem. A 127, 5872–5886, (2023), DOI: 10.1021/acs.jpca.3c02899 734. 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 Advances in Ultrafast Plasmonics Appl. Phys. Rev. 10, 021318, (2023), DOI: 10.1063/5.0134993 732. P. Pokhilko, D. Zgid Evaluation of Neel Temperatures from Fully Self-Consistent Broken-Symmetry GW and High-Temperature Expansion: Application to Cubic Transition-Metal Oxides J. Phys. Chem. Lett. 14, 5777-5783, (2023), DOI: 10.1021/acs.jpclett.3c00760 731. 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 730. 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 729. 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 Intramolecular and Intermolecular Hole Delocalization Rules the Reducer Character of Isolated Nucleobases and Homogeneous Single-stranded DNA Phys. Chem. Chem. Phys. 25, 14578-14589, (2023), DOI: 10.1039/D3CP00884C 727. M. Šípka, J. C. B. Dietschreit, L. Grajciar, R. Gómez-Bombarelli Differentiable Simulations for Enhanced Sampling of Rare Events Proc. 40th Int. Conf. ML PMLR , 202:31990-32007, (2023) 726. 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: Direct Enantioselective α-Amination of Amides Guided by DFT Prediction of E/Z Selectivity in a Sulfonium Intermediate Chem 9, 1538-1548, (2023), DOI: 10.1016/j.chempr.2023.03.002 724. 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 723. M. M. Reiner, B. Bachmair, M. X. 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. X. Tiefenbacher, S. Mai, L. González, P. Marquetand, C. Dellago
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 721. 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 720. 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 719. J. Lucia-Tamudo, J. J. Nogueira, S. Díaz-Tendero An Efficient Multilayer Approach to Model DNA-Based Nanobiosensors J. Phys. Chem. B 127, 1513-1525, (2023), DOI: 10.1021/acs.jpcb.2c07225 718. 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 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: MoBioTools: A Toolkit to Setup Quantum Mechanics/Molecular Mechanics Calculations J. Comput. Chem. 44, 516-533, (2023), DOI: 10.1002/jcc.27018 715. W. Wang, Z. Wu, J. C. B. Dietschreit, R. Gómez-Bombarelli Learning Pair Potentials using Differentiable Simulations J. Chem. Phys. 158, 044113, (2023), DOI: 10.1063/5.0126475 714. 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, 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 712. 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 711. 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/B978-0-323-90049-2.00004-4 710. 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 709. B. Bachmair, M. M. Reiner, M. X. Tiefenbacher, P. Marquetand Recent Advances in Machine Learning for Electronic Excited State Molecular Dynamics Simulations SPR Chemical Modelling 17, 178-200, (2022), DOI: 10.1039/9781839169342-00178 708. S. Kotaru, P. Pokhilko, A. I. Krylov Spin-orbit Couplings within Spin-conserving and Spin-flipping Time-dependent Density Functional Theory: Implementation and Benchmark Calculations J. Chem. Phys. 157, 224110, (2022), DOI: 10.1063/5.0130868 707. 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 706. P. Marquetand Recent Progress in Electro- and Photocatalyst Discovery with Machine Learning Chem. Rev. 122, 15996–15997, (2022), DOI: 10.1021/acs.chemrev.2c00703 705. 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 Trendbericht Theoretische Chemie 2022: Maschinelles Lernen für elektronisch angeregte Zustände Nachr. Chem. 70, 56-58, (2022), DOI: 10.1002/nadc.20224126281 703. 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 702. 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 701. 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 700. P. Pokhilko, D. Zgid Broken-Symmetry Self-Consistent GW Approach: Degree of Spin Contamination and Evaluation of Effective Exchange Couplings in Solid Antiferromagnets J. Chem. Phys. (AIP Editor's Choice) 157, 144101, (2022), DOI: 10.1063/5.0114080 699. 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 698. H. Laqua, J. C. B. 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 697. 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 696. 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 695. 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 From Free-Energy Profiles to Activation Free Energies J. Chem. Phys. 157, 084113, (2022), DOI: 10.1063/5.0102075 693. 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 692. 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 691. 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 690. 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 689. 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 688. 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 687. J. Lucia-Tamudo, G. Cárdenas, N. Anguita-Ortiz, S. Díaz-Tendero, J. J. Nogueira Computation of Oxidation Potentials of Solvated Nucleobases by Static and Dynamic Multilayer Approaches J. Chem. Inf. Model. 62, 3365-3380, (2022), DOI: 10.1021/acs.jcim.2c00234 686. 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 685. A. Hulm, J. C. B. 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 684. 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 683. 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 682. 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 N. Singer, P. A. Sánchez-Murcia, M. Ernst, L. González 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 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 679. 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 678. V. M. Ramos, A. G. S. de Oliveira-Filho, A. P. de Lima Batista Homogeneous Catalytic CO2 Hydrogenation by [Fe]-Hydrogenase Bioinspired Complexes: A Computational Study J. Phys. Chem. A 126, 2082-2090, (2022), DOI: 10.1021/acs.jpca.1c09761 677. 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 676. J. C. B. 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 675. J. C. B. 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 674. 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 673. P. Pokhilko, C.-N. Yeh, D. Zgid Iterative Subspace Algorithms for Finite-Temperature Solution of Dyson Equation J. Chem. Phys. 156, 094101, (2022), DOI: 10.1063/5.0082586 672. 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 671. 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 670. 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 669. M. Oppel, L. González GÖCH-Arbeitsgruppen stellen sich vor: AG ,,Computational Chemistry" Nach. Chem. 70, 82-83, (2022), DOI: 10.1002/nadc.20224122720 668. 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 667. 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 666. M. Oppel Wie die Universität Wien High Performance Computing in der theoretischen Chemie nutzt HPE Tech Talk Austria, Germany, Switzerland, (2022) 665. 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 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
Celebration of 10 years of MolTag MolTag Doctoral Program (Youtube), (2022) 662. R. Meyrelles, Y. Fetisleam, B. Maryasin Computational Investigation of the Aza-Cope Rearrangement Leading to Angularly Substituted 1-Azabicyclic Rings Synlett 34, 437-440, (2022), DOI: 10.1055/a-1946-6578 661. 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: 10.3389/978-2-8325-2211-0 660. 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 659. 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 658. 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 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 656. 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 655. 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: 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 653. 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 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 651. 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 650. 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 649. 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 648. 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, Cover Image: Software for the Frontiers of Quantum Chemistry: An Overview of Developments in the Q-Chem 5 Package J. Chem. Phys. 155, 084801, (2021), DOI: 10.1063/5.0055522 646. 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 645. 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 644. Y. Qiao, G. Ganguly, C. H. Booth, J. A. Branson, A. S. Ditter, D. J. Lussier, L. M. Moreau, D. R. Russo, D.-C. Sergentu, D. K. Shuh et al. Enhanced 5f-δ Bonding in [U(C7H7)2]-: C K-edge XAS, Magnetism, and Ab Initio Calculations Chem. Commun. 57, 9562–9565, (2021), DOI: 10.1039/D1CC03414F 643. 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
Cover Image: Interpretation of Multiple Solutions in Fully Iterative GF2 and GW Schemes using Local Analysis of Two-particle Density Matrices J. Chem. Phys. 155, 024101, (2021), DOI: 10.1063/5.0055191 641. P. Pokhilko, S. Iskakov, C.-N. Yeh, D. Zgid Evaluation of Two-Particle Properties Within Finite-Temperature Self-Consistent One-Particle Green's Function Methods: Theory and Application to GW and GF2 J. Chem. Phys. (JCP Editors' Choice 2021) 155, 024119, (2021), DOI: 10.1063/5.0054661 640. G. Ganguly, S. Pathak, A. Paul Unraveling the Stability of Cyclobutadiene Complexes Using Aromaticity Markers Phys. Chem. Chem. Phys. 23, 16005–16012, (2021), DOI: 10.1039/D1CP01467F 639. 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 638. 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 637. 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: 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 635. 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 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: 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 632. 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 631. 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 630. 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 629. D. J. Curran, G. Ganguly, Y. N. Heit, N. J. Wolford, S. G. Minasian, M. W. Löble, S. K. Cary, S. A. Kozimor, J. Autschbach, M. L. Neidig Near-infrared C-term MCD spectroscopy of octahedral uranium (v) complexes Dalton Trans. 50, 5483-5492 , (2021), DOI: 10.1039/D1DT00513H 628. P. Pokhilko, D. S. Bezrukov, A. I. Krylov Is Solid Copper Oxalate a Spin Chain or a Mixture of Entangled Spin Pairs? J. Phys. Chem. C 125, 7502-7510, (2021), DOI: 10.1021/acs.jpcc.1c01548 627. 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: H. Chuang, M. Schupp, R. Meyrelles, B. Maryasin, N. Maulide 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 On the Population of Triplet States of 2-Seleno-Thymine Phys. Chem. Chem. Phys. 23, 5447-5454, (2021), DOI: 10.1039/D1CP00041A 624. 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 623. 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 622. 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 621. N. M. Perez, G. Y. Higashijima, V. M. Ramos, A. P. de Lima Batista, S. Nikolaou Probing Solvent Effects on the Absorption Spectrum of Oxo-Centered Carbonyl-Triruthenium Clusters Polyhedron 194, 114944, (2021), DOI: 10.1016/j.poly.2020.114944 620. 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 619. 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 618. 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 617. 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 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 615. 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) 614. 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 613. 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 612. A. Carreras, H. Jiang, P. Pokhilko, A. I. Krylov, P. M. Zimmerman, D. Casanova Calculation of Spin-Orbit Couplings Using RASCI Spinless One-Particle Density Matrices: Theory and Applications J. Chem. Phys. 153, 214107, (2020), DOI: 10.1063/5.0029146 611. 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 a class of sharp multiplicative Hardy inequalities Algebra i Analiz 32, 180-190, (2020) 609. L. González, R. Lindh Quantum Chemistry and Dynamics of Excited States: Methods and Applications Wiley Print ISBN:9781119417750, (2020), DOI: 10.1002/9781119417774 608. 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 607. 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 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 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 604. C. Glas, J. C. B. 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 603. 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 602. 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 601. 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 600. 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 Equation-of-Motion Coupled-Cluster Theory to Model L-Edge X-Ray Absorption and Photoelectron Spectra J. Phys. Chem. Lett. 11, 8314-8321, (2020), DOI: 10.1021/acs.jpclett.0c02027 598. 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 597. 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 596. L. 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 595. 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 Coherent control of internal conversion in strong field molecular ionization Phys. Rev. Lett. 125, 053202 , (2020), DOI: 10.1103/PhysRevLett.125.053202 593. 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 592. G. Ganguly, H. D. Ludowieg, J. Autschbach Ab Initio Study of Vibronic and Magnetic 5f-to-5f and Dipole-allowed 5f-to-6d and Charge-transfer Transitions in [UX6]n− (X = Cl, Br; n = 1, 2) J. Chem. Theory Comput. 16, 5189–5202, (2020), DOI: 10.1021/acs.jctc.0c00386 591. 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 CASPT2 Potential Energy Curves for NO Dissociation in a Ruthenium Nitrosyl Complex Molecules 25, 2613, (2020), DOI: 10.3390/molecules25112613 589. 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 588. 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 587. O. Haggag, P. Malakar, P. Pokhilko, J. Stanton, A. I. Krylov, S. Ruhman The Elusive Dynamics of Aqueous Permanganate Photochemistry Phys. Chem. Chem. Phys. 22, 10043-10055, (2020), DOI: 10.1039/c9cp07028a 586. 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 585. 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 584. 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 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 582. 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 581. 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 580. 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 579. 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 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 577. 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 576. J. C. B. 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 575. P. Pokhilko, A. I. Krylov Effective Hamiltonians Derived from Equation-of-Motion Coupled-Cluster Wave Functions: Theory and Application to Hubbard and Heisenberg Hamiltonians J. Chem. Phys. 152, 094108, (2020), DOI: 10.1063/1.5143318 574. 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 573. 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 572. 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/s00775-020-01775-2 571. S. Vogler, J. C. B. 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 570. 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 569. 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 568. 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 Extension of Frozen Natural Orbital Approximation to Open-Shell References: Theory, Implementation, and Application to Single-Molecule Magnets J. Chem. Phys. (AIP Editor's Choice) 152, 034105, (2020), DOI: 10.1063/1.5138643 566. 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/s00214-020-2555-6 565. J. Egli, T. Schnitzer, J. C. B. 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 564. 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 563. G. Ganguly, D.-C. Sergentu, J. Autschbach Ab Initio Analysis of Metal–Ligand Bonding in An(COT)2 with An = Th, U in Their Ground- and Core-Excited States Chem. Eur. J. 26, 1776–1788, (2020), DOI: 10.1002/chem.201904166 562. 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 561. 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: 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 559. 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 558. 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 557. 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 556. 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_12 555. B. Helffer, T. Hoffmann-Ostenhof, P. Marquetand On maximal multiplicities for Hamiltonians with separable variables (submitted), (2019) B. Helffer, T. Hoffmann-Ostenhof, P. Marquetand 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 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 552. 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 551. 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 Genome mining and characterisation of a novel transaminase with remote stereoselectivity Sci Rep 9, 20285, (2019), DOI: 10.1038/s41598-019-56612-7 549. 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 548. 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 547. 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 546. 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 545. 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 544. 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/s12274-019-2543-0 543. 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 542. 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: 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 540. 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 539. V. E. Fleischauer, G. Ganguly, D. H. Woen, N. J. Wolford, W. J. Evans, J. Autschbach, M. L. Neidig Insight Into the Electronic Structure of Formal Lanthanide (II) Complexes Using Magnetic Circular Dichroism Spectroscopy Organometallics 38, 3124–3131, (2019), DOI: 10.1021/acs.organomet.9b00315 538. 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 537. 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 536. P. Pokhilko, A. I. Krylov Quantitative El-Sayed Rules for Many-Body Wave Functions from Spinless Transition Density Matrices J. Phys. Chem. Lett. 10, 4857-4862, (2019), DOI: 10.1021/acs.jpclett.9b02120 535. J. Westermayr, M. Gastegger, M. 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Mai, M. Fumanal, E. Gindensperger, C. Daniel, L. González General Framework for Calculating Spin-Orbit Couplings Using Spinless One-Particle Density Matrices: Theory and Application to the Equation-of-Motion Coupled-Cluster Wave Functions J. Chem. Phys. 151, 034106, (2019), DOI: 10.1063/1.5108762 530. 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.2019.05.010 529. 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 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 527. 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 526. L. D. M. Peters, J. C. B. 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 525. E. Naydenova, J. C. B. 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 524. 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 523. 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 522. 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 521. 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 520. G. Ganguly, D. Halder, A. Banerjee, S. Basu, A. Paul Exploring the Crucial Role of Solvation on the Viability of Sustainable Hydrogen Storage in BN-fullerene: a Combined DFT and Ab Initio Molecular Dynamics Investigation ACS Sustain. Chem. Eng. 7, 9808–9821, (2019), DOI: 10.1021/acssuschemeng.9b00211 519. 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 518. 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 517. 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 516. 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: 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 514. 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 513. 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 512. 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 511. 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 510. J. C. B. 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 509. 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.2019.03.012 508. 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 Cover Image: 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: Identification of NEK3 and MOK as novel targets for lithium Chem. Biol. Drug. Des. 00, 1-5, (2019), DOI: 10.1111/cbdd.13487 505. 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 504. 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.2019.01.014 503. R. Singh, G. Ganguly, S. O. Malinkin, S. Demeshko, F. Meyer, E. Nordlander, T. K. Paine A Mononuclear Nonheme Iron (IV)-Oxo Complex of a Substituted N4Py Ligand: Effect of Ligand Field on Oxygen Atom Transfer and C–H Bond Cleavage Reactivity Inorg. Chem. 58, 1862–1876, (2019), DOI: 10.1021/acs.inorgchem.8b02577 502. P. Pokhilko, R. Shannon, D. Glowacki, H. Wang, A. I. Krylov Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P) J. Phys. Chem. A 123, 482-491, (2019), DOI: 10.1021/acs.jpca.8b10225 501. M. Gastegger, L. González, P. Marquetand Exploring Density Functional Subspaces with Genetic Algorithms Chemical Monthly 150, 173-182, (2019), DOI: 10.1007/s00706-018-2335-3 500. 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: 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 498. 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 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 This article is part of the themed collection: 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.2018.04.053 495. 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 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 493. 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) 492. 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 New Compact Density Matrix Averaged ANO Basis Sets for Relativistic Calculations J. Chem. Phys. 149, 194102, (2018), DOI: 10.1063/1.5047280 490. 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 489. 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 488. 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 487. 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 486. 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 485. 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: Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme J. Chem. Theory Comput. 14, 6139-6148, (2018), DOI: 10.1021/acs.jctc.8b00763 483. 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 482. 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 481. 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 480. 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 479. 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 478. 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 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 476. 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 475. 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 474. 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 473. 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 472. 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 471. 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 470. P. Pokhilko, E. Epifanovsky, A. I. Krylov Double Precision Is Not Needed for Many-Body Calculations: Emergent Conventional Wisdom J. Chem. Theory Comput. 14, 4088-4096, (2018), DOI: 10.1021/acs.jctc.8b00321 469. 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 468. 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 467. 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: A Combined Experimental and Theoretical Study on the Formation of Interstellar Propylene Oxide (CH3CHCH2O) – A Chiral Molecule Astrophys. J. 860, 180, (2018), DOI: 10.3847/1538-4357/aac383 465. 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 464. 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 463. 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.2018.05.043 462. 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 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 460. 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 459. 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 458. 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.2017.12.097 457. 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 456. 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 455. 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 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 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 452. 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 451. 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 450. 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 449. 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.2018.02.071 448. 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 The Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene Chem. Eur. J. 24, 5379-5387, (2018), DOI: 10.1002/chem.201705854 446. 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 445. 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 444. 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 443. G. Ganguly, M. Sultana, A. Paul Designing Efficient Solar-Thermal Fuels with [n.n](9,10) Anthracene Cyclophanes: A Theoretical Perspective J. Phys. Chem. Lett. 9, 328–334, (2018), DOI: 10.1021/acs.jpclett.7b03170 442. 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 441. 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 440. 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/s00706-017-2108-4 439. 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 438. 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.2017.08.040 437. 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 436. 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 435. 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 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.2017.09.032 433. 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 432. 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 Nodal domains, spectral minimal partitions and their relation to Aharonov-Bohm operators IAMP News Bulletin, (2017) 430. 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: 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.2017.09.022 428. 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 427. 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 426. 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 425. 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 424. 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 423. 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 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 421. 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 420. 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 419. 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 418. 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 417. 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.2017.04.020 416. 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 415. G. Ganguly, M. Sultana, A. Paul Photochemical Hydrogenation of CO2 to CH3OH and Pyridine to 1,2-dihydropyridine Using Plasmon-facilitated Chemisorbed Hydrogen on Au Surface: Theoretical Perspective J. Phys. Chem. C 121, 15326–15332, (2017), DOI: 10.1021/acs.jpcc.7b03080 414. 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 413. M. M. González, D. Hernández-Castillo, L. A. Montero-Cabrera, R. A. 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Maulide Metal-Free Intermolecular Formal Cycloadditions Enable an Orthogonal Access to Nitrogen Heterocycles Nat. Commun. 7, 10914, (2016), DOI: 10.1038/ncomms10914 326. 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 Additive polarizabilities in ionic liquids Phys. Chem. Chem. Phys. 18, 1665-1670, (2016), DOI: 10.1039/C5CP06595J 324. 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 323. 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 322. 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 321. 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 320. 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 319. 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 318. M. Oppel, J. J. Nogueira, L. González Mit Theoretischer Chemie photodynamische Wirkstoffe entwickeln Laborpraxis 11, 24-26, (2015) 317. B. Helffer, T. Hoffmann-Ostenhof A review on large k minimal spectral k-partitions and Pleijel's Theorem Contemporary Math. 640, 39-58, (2015) 316. 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 315. 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) 314. 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.2015.08.006 313. 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 312. 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 311. S. Mai, P. Marquetand, L. González A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-Thiouracil J. Phys. Chem. 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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 306. 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 305. 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.2015.03.001 304. 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 303. G. Ganguly, T. Malakar, A. Paul Theoretical Studies on the Mechanism of Homogeneous Catalytic Olefin Hydrogenation and Amine–borane Dehydrogenation by a Versatile Boryl-ligand-based Cobalt Catalyst ACS Catal. 5, 2754–2769, (2015), DOI: 10.1021/cs501359n 302. 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 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 300. 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 299. 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 298. 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/s00214-015-1644-4 297. 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) 296. 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 Using Computational Chemistry to Design Ru Photosensitizers with Directional Charge Transfer Coord. Chem. Rev. 304, 146-165, (2015), DOI: 10.1016/j.ccr.2015.03.019 294. 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 Synthesis and evaluation of hybrid molecules targeting the vinca domain of tubulin Org. Biomol. Chem. 13, 3144-3154, (2015), DOI: 10.1039/C4OB02114B 292. 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 291. M. Oppel 50. Symposium für Theoretische Chemie in Wien Bunsen Magazin 1, 26-27, (2015) 290. 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 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 288. 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 287. 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 286. 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 "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 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_517 283. 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 282. 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 281. 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 280. T. Hoffmann-Ostenhof Eigenfunctions of 2-Dimensional Tori and for Rectangles with Neumann Boundary Conditions Moscow Math J. 15, 101-106, (2015) 279. T. Hoffmann-Ostenhof, A. Laptev Hardy inequalities with homogeneous weights J. Funct. Anal. 268, 3278-3289, (2015), DOI: 10.1016/j.jfa.2015.03.016 278. 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 277. 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 276. M. Oppel 50. Symposium für Theoretische Chemie Nachrichten aus der Chemie 62, 1224-1225, (2014), DOI: 10.1002/nadc.201490434 275. 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 274. B. Helffer, T. Hoffmann-Ostenhof Minimal partitions of anisotropic tori J. Spectr. Theory 4, 221-233, (2014), DOI: 10.4171/JST/68 273. 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 272. 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 271. 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_7 270. 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 269. 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 268. 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 267. G. Ganguly, A. Sen, M. Mukherjee, A. Paul SeD Radical as a Probe for the Measurement of the Time Variation of the Fine-Structure Constant α and Proton-to-Electron Mass Ratio μ Phys. Rev. A 90, 012509, (2014), DOI: 10.1103/PhysRevA.90.012509 266. 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 265. 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 264. J. C. B. 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 263. 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 Unearthing the Mechanism of Prebiotic Nitrile Bond Reduction in Hydrogen Cyanide Through a Curious Association of Two Molecular Radical Anions Chem. Eur. J. 20, 6348–6357, (2014), DOI: 10.1002/chem.201304627 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 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 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 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 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 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 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 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 |