Author:
Type:
Year:
Journal:
Title:

 2024 

386. H. G. Gallmetzer, E. Sangiogo Gil, L. González
Photoisomerization Dynamics of Azo-Escitalopram Using Surface Hopping and a Semiempirical Method
(submitted), (2024)

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

385. E. Sangiogo Gil, M. Oppel, J. Kottmann, L. González
SHARC meets TEQUILA: Mixed Quantum-Classical Dynamics on a Quantum Computer using a Hybrid Quantum-Classical Algorithm
(submitted), (2024)

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

384. N. Sinambela, R. Jacobi, L. González, A. Pannwitz
Photoinduced Electron Transfer Across Phospholipid Bilayers in Anaerobic and Aerobic Atmospheres
(submitted), (2024)

383. 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
(submitted), (2024)

382. 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. , (accepted), (2024)

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

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

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

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

378. 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

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

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

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

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

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

374. 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

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

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

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

371. 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

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

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

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

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

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

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

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

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

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


 2023 

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

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

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

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

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

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

362. 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

361. 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)

360. 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

359. 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

358. 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

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

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

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

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

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

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

354. 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

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

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

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

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

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

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

350. 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


 2022 

349. 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

348. 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

347. 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

346. 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

345. 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

344. 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

343. 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

342. 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

341. 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

340. 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

339. 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
Unravelling the Turn-on Fluorescence Mechanism of a Fluorescein-based Probe in GABAA Receptors
Angew. Chem. 134, e202205198, (2022), DOI: 10.1002/ange.202205198

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

338. 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

337. 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

336. 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

335. 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

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

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

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

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

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

331. 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


 2021 

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

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

329. 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

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

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

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

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

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

325. 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

324. 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

323. 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

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

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

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

321. 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

320. 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

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

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

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

318. 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

317. 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

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

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

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

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

This article is part of the themed collection:
Most Popular 2021 Main Group, Inorganic and Organometallic Chemistry Articles of Chemical Science, (2021)

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

313. 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

312. 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

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

310. 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

309. 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

308. 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


 2020 

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

306. 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

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

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

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

303. 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

302. 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

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

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

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

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

298. 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

297. 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

296. 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

295. 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

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

293. 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

292. 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

291. 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

290. 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

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

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

288. 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

287. 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

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

286. 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

285. 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


 2019 

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

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

283. 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

282. 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

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

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

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

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

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

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

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

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

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

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

275. 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

274. 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

273. 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

272. 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

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

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

270. 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

269. 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:
DNA-Binding Mechanism of Spiropyran Photoswitches: the Role of Electrostatics
Phys. Chem. Chem. Phys. 21, (2019), DOI: 10.1039/C9CP90126D

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

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

267. 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

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

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

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

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

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

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


 2018 

263. 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

262. 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

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

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

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

259. 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

258. 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

257. 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

256. 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

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

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

254. 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

253. 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

252. 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

251. 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

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

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

249. 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

248. 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

247. 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

246. 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

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

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

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

243. 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

242. 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

241. 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

240. 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

239. 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


 2017 

238. 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

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

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

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

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

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

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

234. 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

233. 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

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

231. 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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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


 2016 

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

197. 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


 2015 

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

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

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

193. 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

192. 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

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

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

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

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

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

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

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

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

186. 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

185. 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

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

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

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

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


 2014 

182. 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

181. 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

180. 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

179. 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

178. 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

177. 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

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

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

175. 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

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

173. 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

172. 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

171. 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

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

169. 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

168. 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


 2013 

167. 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

166. 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

165. 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

164. 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

163. 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

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

161. 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

160. 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

159. 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

158. 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


 2012 

157. 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

156. 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

155. 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

154. 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)

153. 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

152. 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

151. 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

150. 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

149. 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

148. 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

147. 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

146. 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

145. 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

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

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

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

142. 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

141. 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

140. 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

139. 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

138. 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

137. 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

136. 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

135. 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

134. 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

133. 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

132. 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


 2011 

131. 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

130. 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

129. 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

128. 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

127. 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

126. 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

125. 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

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

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

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

122. 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

121. 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

120. 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)

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

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

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

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

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

116. 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


 2010 

115. 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

114. 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

113. 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

112. 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

111. 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

110. 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

109. 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

108. 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

107. 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

106. 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

105. 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

104. 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

103. 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

102. 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

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

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

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

99. 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

98. 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

97. 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

96. 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

95. 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

94. 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

93. 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


 2009 

92. 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

91. 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

90. 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

89. 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

88. 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

87. 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

86. 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


 2008 

85. 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

84. 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

83. 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

82. 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

81. 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)

80. 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

79. 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

78. 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

77. 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

76. 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

75. 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

74. 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

73. 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

72. 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

71. 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


 2007 

70. 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

69. 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

68. 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

67. 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

66. 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

65. 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

64. 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

63. 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

62. 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

61. 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

60. 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

59. 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

58. 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

57. L. González
Trendbericht Theoretische Chemie: Laserkontrolle
Nachrichten aus der Chemie 55, 315-317, (2007), DOI: 10.1002/nadc.200743746

56. 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

55. 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


 2006 

54. 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

53. 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

52. 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

51. 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

50. 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

49. 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

48. 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

47. 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

46. 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)


 2005 

45. 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

44. 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

43. L. González
Auf dem Weg zur Professorin
Nachrichten aus der Chemie 53, 713, (2005), DOI: 10.1002/nadc.20050530650


 2004 

42. 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

41. 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

40. 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

39. 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

38. 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

37. 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

36. 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

35. L. Bañares, L. González
Química bajo control
EL PAIS , , (2004)

34. 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)


 2003 

33. 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

32. 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

31. 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

30. 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

29. 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


 2002 

28. 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

27. 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

26. 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

25. 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


 2001 

24. 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

23. 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

22. 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

21. 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

20. 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

19. 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

18. 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

17. 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


 2000 

16. 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

15. Y. Fujimura, L. González, K. Hoki, D. Kröner, J. Manz, Y. Ohtsuki
From a racemate to a pure enantiomer by laser pulses: Quantum model simulations for H2POSH
Angew. Chem. Int. Ed. 39, 4586-4588, (2000), DOI: 10.1002/1521-3773(20001215)39:24<4586::AID-ANIE4586>3.0.CO;2-H

Y. Fujimura, L. González, K. Hoki, D. Kröner, J. Manz, Y. Ohtsuki
Zur Laserpuls-Präparation reiner Enantiomere aus einem Racemat: Quantenmechanische Modellsimulation für H2POSH
Angew. Chem. 112, 4785-4788, (2000), DOI: 10.1002/1521-3757(20001215)112:24<4785::AID-ANGE4785>3.0.CO;2-L

14. 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

13. 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

12. 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)


 1999 

11. 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

10. Y. Fujimura, L. González, K. Hoki, J. Manz, Y. Ohtsuki
Selective preparation of enantiomers by laser pulses: Quantum model simulations for H2POSH
Chem. Phys. Lett. 306, 1-8, (1999), DOI: 10.1016/S0009-2614(99)00440-6

Y. Fujimura, L. González, K. Hoki, J. Manz, Y. Ohtsuki
Corrigendum to: Selective preparation of enantiomers by laser pulses: Quantum model simulation for H2POSH
Chem. Phys. Lett. 310, 578-579, (1999), DOI: 10.1016/S0009-2614(99)00795-2

9. L. González, O. Mó, M. Yáñez
Substituent effects on the strength of the intramolecular hydrogen bond of thiomalonaldehyde
J. Org. Chem. 64, 2314-2321, (1999), DOI: 10.1021/jo981982h

8. 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


 1998 

7. 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

6. 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

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


 1997 

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


 1996 

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