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Leticia Gonzalez
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OpenMolcas: From source code to insight
I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 15 (11), 5925-5964, 2019
4922019
Deciphering the reaction dynamics underlying optimal control laser fields
C Daniel, J Full, L González, C Lupulescu, J Manz, A Merli, S Vajda, ...
Science 299 (5606), 536-539, 2003
4812003
SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings
M Richter, P Marquetand, J González-Vázquez, I Sola, L González
Journal of chemical theory and computation 7 (5), 1253-1258, 2011
4082011
Progress and challenges in the calculation of electronic excited states
L González, D Escudero, L Serrano‐Andrés
ChemPhysChem 13 (1), 28-51, 2012
3962012
A general method to describe intersystem crossing dynamics in trajectory surface hopping
S Mai, P Marquetand, L González
International Journal of Quantum Chemistry 115 (18), 1215-1231, 2015
2372015
Nonadiabatic dynamics: The SHARC approach
S Mai, P Marquetand, L González
Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (6), e1370, 2018
2292018
The IPEA dilemma in CASPT2
JP Zobel, JJ Nogueira, L González
Chemical science 8 (2), 1482-1499, 2017
1832017
Photochemical fate: the first step determines efficiency of H2 formation with a supramolecular photocatalyst
S Tschierlei, M Karnahl, M Presselt, B Dietzek, J Guthmuller, L González, ...
Angewandte Chemie International Edition 49 (23), 3981-3984, 2010
1752010
Phenyl-1H-[1,2,3]triazoles as New Cyclometalating Ligands for Iridium(III) Complexes
B Beyer, C Ulbricht, D Escudero, C Friebe, A Winter, L González, ...
Organometallics 28 (18), 5478-5488, 2009
1692009
Femtosecond intersystem crossing in the DNA nucleobase cytosine
M Richter, P Marquetand, J Gonzalez-Vazquez, I Sola, L Gonzalez
The Journal of Physical Chemistry Letters 3 (21), 3090-3095, 2012
1582012
The origin of efficient triplet state population in sulfur-substituted nucleobases
S Mai, M Pollum, L Martínez-Fernández, N Dunn, P Marquetand, I Corral, ...
Nature communications 7 (1), 13077, 2016
1412016
Efficient and flexible computation of many-electron wave function overlaps
F Plasser, M Ruckenbauer, S Mai, M Oppel, P Marquetand, L González
Journal of chemical theory and computation 12 (3), 1207-1219, 2016
1412016
Selective preparation of enantiomers by laser pulses: quantum model simulation for H2POSH
Y Fujimura, L González, K Hoki, J Manz, Y Ohtsuki
Chemical physics letters 306 (1-2), 1-8, 1999
139*1999
High level ab initio and density functional theory studies on methanol–water dimers and cyclic trimer
L González, O Mó, M Yáńez
The Journal of chemical physics 109 (1), 139-150, 1998
1381998
A Heteroleptic Bis (tridentate) Ruthenium (II) Complex of a Click‐Derived Abnormal Carbene Pincer Ligand with Potential for Photosensitzer Application
B Schulze, D Escudero, C Friebe, R Siebert, H Görls, U Köhn, E Altuntas, ...
Chemistry–A European Journal 17 (20), 5494-5498, 2011
1352011
High‐level ab initio versus DFT calculations on (H2O2) 2 and H2O2–H2O complexes as prototypes of multiple hydrogen bond systems
L González, O Mó, M Yáńez
Journal of computational chemistry 18 (9), 1124-1135, 1997
1311997
Machine learning enables long time scale molecular photodynamics simulations
J Westermayr, M Gastegger, MFSJ Menger, S Mai, L González, ...
Chemical science 10 (35), 8100-8107, 2019
1262019
Intersystem crossing pathways in the noncanonical nucleobase 2-thiouracil: A time-dependent picture
S Mai, P Marquetand, L González
The journal of physical chemistry letters 7 (11), 1978-1983, 2016
1222016
Density functional theory study on ethanol dimers and cyclic ethanol trimers
L González, O Mó, M Yáńez
The Journal of chemical physics 111 (9), 3855-3861, 1999
1211999
Very strong hydrogen bonds in neutral molecules: the phosphinic acid dimers
L González, O Mó, M Yáńez, J Elguero
The Journal of chemical physics 109 (7), 2685-2693, 1998
1201998
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Articles 1–20