| 2024 |
390. B. Duwal, I. Eder, L. González, S. Mai, S. Ullrich
Tautomeric Control of Excited-state Dynamics in 2-Thiocytosine: Intersystem Crossing in the Absence of the Thiocarbonyl Group
(submitted), (2024)
389. N. Sinambela, R. Jacobi, D. Sorsche, L. González, A. Pannwitz
Photoinduced Electron Transfer Across Phospholipid Bilayers in Anaerobic and Aerobic Atmospheres
(submitted), (2024)
388. S. Tippner, D. Hernández-Castillo, L. González
All-Atom Molecular Dynamics Simulations of Grafted Polymer Brushes of Poly(dimethylaminoethyl methacrylate)
(submitted), (2024)
387. G. Iannelli, P. Spieß, R. Meyrelles, D. Kaiser, L. González, N. Maulide
Diastereoselective Umpolung Cyclisation of Ketones Promoted by Hypervalent Iodine
(submitted), (2024)
386. D. Farkhutdinova, S. Polonius, P. Karrer, S. Mai, L. González
On the Parametrization of Linear Vibronic Coupling Models for Degenerate Electronic States
(submitted), (2024)
385. 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)
384. H. G. Gallmetzer, E. Sangiogo Gil, L. González
Photoisomerization Dynamics of Azo-Escitalopram Using Surface Hopping and a Semiempirical Method
J. Phys. Chem. (Massimo Olivucci Festschrift, special issue), (ACS Editor‘s Choice), (in press), (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
SHARC meets TEQUILA: Mixed Quantum-Classical Dynamics on a Quantum Computer using a Hybrid Quantum-Classical Algorithm
Chem. Sci. , , (2024), DOI: 10.1039/D4SC04987J
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
This article is part of the themed collection:
2024 Chemical Science HOT Article Collection
, (2024)
Enantioconvergent Negishi Cross-couplings of Racemic Secondary Organozinc Reagents to Access Privileged Scaffolds: a Combined Experimental and Theoretical Study
Angew. Chem. 63, e202414868, (2024), DOI: 10.1002/anie.202414868
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
Binding Modes of a Flexible Ruthenium Polypyridyl Complex to DNA
Phys. Chem. Chem. Phys. 26, 27116-27130, (2024), DOI: 10.1039/D4CP02782E
M. Malagarriga, L. González
Binding Modes of a Flexible Ruthenium Polypyridyl Complex to DNA
u:scholar Univie, (2024)
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)
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
T. Piteša, S. Polonius, L. González, S. Mai
Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model
u:scholar Univie, (2024)
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)
Bifurcation of Excited-state Population leads to anti-Kasha Luminescence in a Disulfide-decorated Organometallic Rhenium Photosensitizer
J. Am. Chem. Soc. 146, 11272–11288, (2024), DOI: 10.1021/jacs.4c00548
J. Franz, M. Oelschlegel, J. P. Zobel, S. Hua, J. Borter, L. Schmid, G. Morselli, O. Wenger, D. Schwarzer, F. Meyer, L. González
Bifurcation of Excited-state Population leads to anti-Kasha Luminescence in a Disulfide-decorated Organometallic Rhenium Photosensitizer
u:scholar Univie, (2024)
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)
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)
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
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
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
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
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
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)
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
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
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)
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
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
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
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
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
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
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
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)
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)
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)
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
Ultrafast and Long-time Excited State Kinetics of an NIR-Emissive Vanadium(III) Complex II. Elucidating Triplet-to-Singlet Excited-State Dynamics
Chem. Sci. 12, 10791-10801, (2021), DOI: 10.1039/D1SC02149D
This article is part of the themed collection:
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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
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
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
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)
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
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
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
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
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
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Neue Synthese von Ketonen
ChemieXtra 7-8, 11-12, (2019)
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
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DNA-Binding Mechanism of Spiropyran Photoswitches: the Role of Electrostatics
Phys. Chem. Chem. Phys. 21, (2019), DOI: 10.1039/C9CP90126D
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
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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
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Solvent Reorganization Triggers Photo-Induced Solvated Electron Generation in Solvated Phenol
Phys. Chem. Chem. Phys. 21, 13859-13859, (2019), DOI: 10.1039/C9CP90175B
Highly Efficient Surface Hopping Dynamics Using a Linear Vibronic Coupling Model
Phys. Chem. Chem. Phys. 21, 57-69, (2019), DOI: 10.1039/C8CP05662E
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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)
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
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Nonadiabatic Dynamics: The SHARC Approach
Wiley Interdiscip. Rev. Comput. Mol. Sci. 8, (2018), DOI: 10.1002/wcms.1400
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)
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)
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)
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)
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)
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)
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)
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
S. Mai, B. Ashwood, M. Pollum, P. Marquetand, C. E. Crespo-Hernández, L. González
Correction to "Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine"
J. Phys. Chem. B., (2024), DOI: 10.1021/acs.jpcb.4c07835
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
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)
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)
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
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)
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
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)
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)
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)
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)
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
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
"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)
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)
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)
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
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
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
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
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
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
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