| Year |
Citation |
Score |
| 2025 |
Farkhutdinova D, Polonius S, Karrer P, Mai S, González L. Parametrization of Linear Vibronic Coupling Models for Degenerate Electronic States. The Journal of Physical Chemistry. A. 129: 2655-2666. PMID 40036625 DOI: 10.1021/acs.jpca.4c07472 |
0.323 |
|
| 2024 |
Gallmetzer HG, Sangiogo Gil E, González L. Photoisomerization Dynamics of Azo-Escitalopram Using Surface Hopping and a Semiempirical Method. The Journal of Physical Chemistry. B. PMID 39707901 DOI: 10.1021/acs.jpcb.4c06924 |
0.316 |
|
| 2024 |
Sangiogo Gil E, Oppel M, Kottmann JS, González L. SHARC meets TEQUILA: mixed quantum-classical dynamics on a quantum computer using a hybrid quantum-classical algorithm. Chemical Science. 16: 596-609. PMID 39703417 DOI: 10.1039/d4sc04987j |
0.688 |
|
| 2024 |
Mai S, Ashwood B, Marquetand P, Crespo-Hernández CE, González L. Correction to "Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine". The Journal of Physical Chemistry. B. PMID 39648440 DOI: 10.1021/acs.jpcb.4c07835 |
0.542 |
|
| 2024 |
Mausenberger S, Müller C, Tkatchenko A, Marquetand P, González L, Westermayr J. SpaiNN: equivariant message passing for excited-state nonadiabatic molecular dynamics. Chemical Science. 15: 15880-90. PMID 39282652 DOI: 10.1039/d4sc04164j |
0.648 |
|
| 2024 |
Franz J, Oelschlegel M, Zobel JP, Hua SA, Borter JH, Schmid L, Morselli G, Wenger OS, Schwarzer D, Meyer F, González L. Bifurcation of Excited-State Population Leads to Anti-Kasha Luminescence in a Disulfide-Decorated Organometallic Rhenium Photosensitizer. Journal of the American Chemical Society. PMID 38598687 DOI: 10.1021/jacs.4c00548 |
0.33 |
|
| 2023 |
Wen J, Mai S, González L. Excited-State Dynamics Simulations of a Light-Driven Molecular Motor in Solution. The Journal of Physical Chemistry. A. 127: 9520-9529. PMID 37917883 DOI: 10.1021/acs.jpca.3c05841 |
0.308 |
|
| 2023 |
Li Manni G, Fdez Galván I, Alavi A, Aleotti F, Aquilante F, Autschbach J, Avagliano D, Baiardi A, Bao JJ, Battaglia S, Birnoschi L, Blanco-González A, Bokarev SI, Broer R, Cacciari R, et al. The OpenMolcas : A Community-Driven Approach to Advancing Computational Chemistry. Journal of Chemical Theory and Computation. PMID 37216210 DOI: 10.1021/acs.jctc.3c00182 |
0.778 |
|
| 2023 |
Reiner MM, Bachmair B, Tiefenbacher MX, Mai S, González L, Marquetand P, Dellago C. Nonadiabatic Forward Flux Sampling for Excited-State Rare Events. Journal of Chemical Theory and Computation. PMID 36856706 DOI: 10.1021/acs.jctc.2c01088 |
0.629 |
|
| 2022 |
Šrut A, Mai S, Sazanovich IV, Heyda J, Vlček A, González L, Záliš S. Nonadiabatic excited-state dynamics of ReCl(CO)(bpy) in two different solvents. Physical Chemistry Chemical Physics : Pccp. 24: 25864-25877. PMID 36279148 DOI: 10.1039/d2cp02981b |
0.327 |
|
| 2022 |
Oelschlegel M, Hua SA, Schmid L, Marquetand P, Bäck A, Borter JH, Lücken J, Dechert S, Wenger OS, Siewert I, Schwarzer D, González L, Meyer F. Luminescent Iridium Complexes with a Sulfurated Bipyridine Ligand: PCET Thermochemistry of the Disulfide Unit and Photophysical Properties. Inorganic Chemistry. PMID 36001121 DOI: 10.1021/acs.inorgchem.2c01930 |
0.641 |
|
| 2022 |
Westermayr J, Gastegger M, Vörös D, Panzenboeck L, Joerg F, González L, Marquetand P. Deep learning study of tyrosine reveals that roaming can lead to photodamage. Nature Chemistry. PMID 35655007 DOI: 10.1038/s41557-022-00950-z |
0.646 |
|
| 2021 |
Cárdenas G, Trentin I, Schwiedrzik L, Hernández-Castillo D, Lowe GA, Kund J, Kranz C, Klingler S, Stach R, Mizaikoff B, Marquetand P, Nogueira JJ, Streb C, González L. Activation by oxidation and ligand exchange in a molecular manganese vanadium oxide water oxidation catalyst. Chemical Science. 12: 12918-12927. PMID 34745522 DOI: 10.1039/d1sc03239a |
0.554 |
|
| 2021 |
Gessner N, Bäck AK, Knorr J, Nagel C, Marquetand P, Schatzschneider U, González L, Nuernberger P. Ultrafast photochemistry of a molybdenum carbonyl-nitrosyl complex with a triazacyclononane coligand. Physical Chemistry Chemical Physics : Pccp. PMID 34679150 DOI: 10.1039/d1cp03514b |
0.633 |
|
| 2021 |
Zobel JP, Heindl M, Plasser F, Mai S, González L. Surface Hopping Dynamics on Vibronic Coupling Models. Accounts of Chemical Research. PMID 34570472 DOI: 10.1021/acs.accounts.1c00485 |
0.322 |
|
| 2021 |
Freitag L, Lindenbauer L, Oppel M, González L. A density matrix renormalization group study of the low-lying excited states of a molybdenum carbonyl-nitrosyl complex. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 34495578 DOI: 10.1002/cphc.202100549 |
0.725 |
|
| 2021 |
Zobel JP, Knoll T, González L. Ultrafast and long-time excited state kinetics of an NIR-emissive vanadium(iii) complex II. Elucidating triplet-to-singlet excited-state dynamics. Chemical Science. 12: 10791-10801. PMID 34476060 DOI: 10.1039/d1sc02149d |
0.324 |
|
| 2021 |
Sang S, Unruh T, Demeshko S, Domenianni L, van Leest N, Marquetand P, Schneck F, Würtele C, de Zwaart F, de Bruin B, Gonzaléz L, Vöhringer P, Schneider S. Photo-Initiated Cobalt Catalyzed Radical Olefin Hydrogenation. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 34156122 DOI: 10.1002/chem.202101705 |
0.546 |
|
| 2021 |
Avagliano D, Bonfanti M, Garavelli M, González L. QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach. Journal of Chemical Theory and Computation. PMID 34114454 DOI: 10.1021/acs.jctc.1c00318 |
0.359 |
|
| 2021 |
Freitag L, González L. The Role of Triplet States in the Photodissociation of a Platinum Azide Complex by a Density Matrix Renormalization Group Method. The Journal of Physical Chemistry Letters. 12: 4876-4881. PMID 34006109 DOI: 10.1021/acs.jpclett.1c00829 |
0.302 |
|
| 2021 |
Heindl M, Hongyan J, Hua SA, Oelschlegel M, Meyer F, Schwarzer D, González L. Excited-State Dynamics of [Ru(bpy)(bpy)] to Form Long-Lived Localized Triplet States. Inorganic Chemistry. PMID 33434007 DOI: 10.1021/acs.inorgchem.0c03163 |
0.326 |
|
| 2020 |
Castellani ME, Avagliano D, Gonzalez L, Verlet JRR. Site-Specific Photo-Oxidation of the Isolated Adenosine-5'-Triphosphate Dianion Determined by Photoelectron Imaging. The Journal of Physical Chemistry Letters. PMID 32886886 DOI: 10.1021/Acs.Jpclett.0C02089 |
0.334 |
|
| 2020 |
Zobel JP, Bokareva OS, Zimmer P, Wölper C, Bauer M, González L. Intersystem Crossing and Triplet Dynamics in an Iron(II) N-Heterocyclic Carbene Photosensitizer. Inorganic Chemistry. PMID 32869981 DOI: 10.1021/Acs.Inorgchem.0C02147 |
0.417 |
|
| 2020 |
Sánchez-Murcia PA, Nogueira JJ, Plasser F, González L. Orbital-free photophysical descriptors to predict directional excitations in metal-based photosensitizers. Chemical Science. 11: 7685-7693. PMID 32864087 DOI: 10.1039/D0Sc01684E |
0.394 |
|
| 2020 |
Ibele LM, Sánchez-Murcia PA, Mai S, Nogueira JJ, Gonzalez L. Excimers Intermediates en Route to Long-Lived Charge Transfer States in Single-Stranded Adenine DNA Revealed by Nonadiabatic Dynamics. The Journal of Physical Chemistry Letters. PMID 32794719 DOI: 10.1021/Acs.Jpclett.0C02193 |
0.439 |
|
| 2020 |
Talotta F, González L, Boggio-Pasqua M. CASPT2 Potential Energy Curves for NO Dissociation in a Ruthenium Nitrosyl Complex. Molecules (Basel, Switzerland). 25. PMID 32512777 DOI: 10.3390/Molecules25112613 |
0.364 |
|
| 2020 |
González L, Boggio-Pasqua M, Talotta F. Early relaxation dynamics in the photoswitchable trans-[RuCl(NO)(py)4]2. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32281169 DOI: 10.1002/Chem.202000507 |
0.316 |
|
| 2020 |
Dorn M, Kalmbach J, Boden P, P Auml Pcke A, Gomez S, Förster C, Kuczelinis F, Carrella LM, Büldt L, Bings N, Rentschler E, Lochbrunner S, Gonzalez L, Gerhards M, Seitz M, et al. A vanadium(III) complex with blue and NIR-II spin-flip luminescence in solution. Journal of the American Chemical Society. PMID 32275150 DOI: 10.1021/Jacs.0C02122 |
0.613 |
|
| 2020 |
Lischka H, Shepard R, Müller T, Szalay PG, Pitzer RM, Aquino AJA, Araújo do Nascimento MM, Barbatti M, Belcher LT, Blaudeau JP, Borges I, Brozell SR, Carter EA, Das A, Gidofalvi G, et al. The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry. The Journal of Chemical Physics. 152: 134110. PMID 32268762 DOI: 10.1063/1.5144267 |
0.733 |
|
| 2020 |
Shu Y, Zhang L, Mai S, Sun S, Gonzalez L, Truhlar DG. Implementation of Coherent Switching with Decay of Mixing into the SHARC program. Journal of Chemical Theory and Computation. PMID 32250624 DOI: 10.1021/Acs.Jctc.0C00112 |
0.379 |
|
| 2020 |
Mai S, Menger MFSJ, Marazzi M, Stolba DL, Monari A, González L. Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO) (Dmp)(His124)(Trp122)] in azurin: a nonadiabatic dynamics study. Theoretical Chemistry Accounts. 139: 65. PMID 32214889 DOI: 10.1007/S00214-020-2555-6 |
0.407 |
|
| 2020 |
Hua SA, Cattaneo M, Oelschlegel M, Heindl M, Schmid L, Dechert S, Wenger OS, Siewert I, González L, Meyer F. Electrochemical and Photophysical Properties of Ruthenium(II) Complexes Equipped with Sulfurated Bipyridine Ligands. Inorganic Chemistry. PMID 32142275 DOI: 10.1021/Acs.Inorgchem.0C00220 |
0.37 |
|
| 2020 |
Mai S, González L. Molecular Photochemistry: Recent Developments in Theory. Angewandte Chemie (International Ed. in English). PMID 32052547 DOI: 10.1002/Anie.201916381 |
0.396 |
|
| 2020 |
Heim P, Mai S, Thaler B, Cesnik S, Avagliano D, Bella-Velidou D, Ernst WE, Gonzalez L, Koch M. Revealing Ultrafast Population Transfer between Nearly Degenerated Electronic States. The Journal of Physical Chemistry Letters. PMID 31918552 DOI: 10.1021/Acs.Jpclett.9B03462 |
0.449 |
|
| 2019 |
Mai S, González L. Unconventional two-step spin relaxation dynamics of [Re(CO)(im)(phen)] in aqueous solution. Chemical Science. 10: 10405-10411. PMID 32110331 DOI: 10.1039/C9Sc03671G |
0.43 |
|
| 2019 |
Mai S, González L. Identification of important normal modes in nonadiabatic dynamics simulations by coherence, correlation, and frequency analyses. The Journal of Chemical Physics. 151: 244115. PMID 31893890 DOI: 10.1063/1.5129335 |
0.35 |
|
| 2019 |
Westermayr J, Gastegger M, Menger MFSJ, Mai S, González L, Marquetand P. Machine learning enables long time scale molecular photodynamics simulations. Chemical Science. 10: 8100-8107. PMID 31857878 DOI: 10.1039/C9Sc01742A |
0.632 |
|
| 2019 |
Fernández Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, et al. OpenMolcas: From source code to insight. Journal of Chemical Theory and Computation. PMID 31509407 DOI: 10.1021/Acs.Jctc.9B00532 |
0.776 |
|
| 2019 |
Gomez S, Heindl M, Szabadi A, Gonzalez L. From Surface Hopping to Quantum Dynamics and Back. Finding Essential Electronic and Nuclear Degrees of Freedom and Optimal Surface Hopping Parameters. The Journal of Physical Chemistry. A. PMID 31479265 DOI: 10.1021/Acs.Jpca.9B06103 |
0.662 |
|
| 2019 |
Plasser F, Mai S, Fumanal M, Gindensperger E, Daniel C, Gonzalez L. Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes. Journal of Chemical Theory and Computation. PMID 31339716 DOI: 10.1021/Acs.Jctc.9B00525 |
0.37 |
|
| 2019 |
Mai S, Atkins AJ, Plasser F, Gonzalez L. The Influence of the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of Thioformaldehyde. Journal of Chemical Theory and Computation. PMID 31050425 DOI: 10.1021/Acs.Jctc.9B00282 |
0.416 |
|
| 2019 |
Mai S, Wolf AP, Gonzalez L. The Curious Case of 2-Selenouracil: Efficient Population of Triplet States and Yet Photostable. Journal of Chemical Theory and Computation. PMID 31038951 DOI: 10.1021/Acs.Jctc.9B00208 |
0.419 |
|
| 2019 |
Gómez S, Ibele LM, González L. The 3s Rydberg state as a doorway state in the ultrafast dynamics of 1,1-difluoroethylene. Physical Chemistry Chemical Physics : Pccp. PMID 30778485 DOI: 10.1039/C8Cp07766E |
0.673 |
|
| 2019 |
Heindl M, González L. A XMS-CASPT2 non-adiabatic dynamics study on pyrrole Computational and Theoretical Chemistry. 1155: 38-46. DOI: 10.1016/J.Comptc.2019.03.012 |
0.386 |
|
| 2018 |
Sandler I, Nogueira JJ, González L. Solvent reorganization triggers photo-induced solvated electron generation in phenol. Physical Chemistry Chemical Physics : Pccp. PMID 30565616 DOI: 10.1039/C8Cp06656F |
0.354 |
|
| 2018 |
Tromayer M, Gruber P, Rosspeintner A, Ajami A, Husinsky W, Plasser F, González L, Vauthey E, Ovsianikov A, Liska R. Wavelength-optimized Two-Photon Polymerization Using Initiators Based on Multipolar Aminostyryl-1,3,5-triazines. Scientific Reports. 8: 17273. PMID 30467346 DOI: 10.1038/S41598-018-35301-X |
0.321 |
|
| 2018 |
Mai S, Marquetand P, González L. Nonadiabatic dynamics: The SHARC approach. Wiley Interdisciplinary Reviews. Computational Molecular Science. 8: e1370. PMID 30450129 DOI: 10.1002/Wcms.1370 |
0.664 |
|
| 2018 |
De Vetta M, Baig O, Steen D, Nogueira JJ, González L. Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States. Molecules (Basel, Switzerland). 23. PMID 30424014 DOI: 10.3390/Molecules23112932 |
0.373 |
|
| 2018 |
Mai S, Mohamadzade A, Marquetand P, González L, Ullrich S. Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil. Molecules (Basel, Switzerland). 23. PMID 30388739 DOI: 10.3390/Molecules23112836 |
0.686 |
|
| 2018 |
Mai S, Gattuso H, Monari A, González L. Novel Molecular-Dynamics-Based Protocols for Phase Space Sampling in Complex Systems. Frontiers in Chemistry. 6: 495. PMID 30386775 DOI: 10.3389/Fchem.2018.00495 |
0.322 |
|
| 2018 |
Plasser F, Gómez S, Menger MFSJ, Mai S, González L. Highly efficient surface hopping dynamics using a linear vibronic coupling model. Physical Chemistry Chemical Physics : Pccp. PMID 30306987 DOI: 10.1039/C8Cp05662E |
0.678 |
|
| 2018 |
Menger MFSJ, Plasser F, Mennucci B, Gonzalez L. Surface hopping within an exciton picture - An electrostatic embedding scheme. Journal of Chemical Theory and Computation. PMID 30299941 DOI: 10.1021/Acs.Jctc.8B00763 |
0.442 |
|
| 2018 |
DeHaven BA, Goodlett DW, Sindt AJ, Noll N, De Vetta M, Smith MD, Martin CR, Gonzalez L, Shimizu LS. Enhancing the Stability of Photogenerated Benzophenone Triplet Radical Pairs through Supramolecular Assembly. Journal of the American Chemical Society. PMID 30212205 DOI: 10.1021/Jacs.8B08501 |
0.368 |
|
| 2018 |
Zobel JP, Nogueira JJ, González L. Finite-temperature Wigner phase-space sampling and temperature effects on the excited-state dynamics of 2-nitronaphthalene. Physical Chemistry Chemical Physics : Pccp. PMID 30155549 DOI: 10.1039/C8Cp03273D |
0.345 |
|
| 2018 |
Schnappinger T, Marazzi M, Mai S, Monari A, Gonzalez L, de Vivie-Riedle R. Intersystem crossing as a key component of the non-adiabatic relaxation dynamics of bithiophene and terthiophene. Journal of Chemical Theory and Computation. PMID 30091911 DOI: 10.1021/Acs.Jctc.8B00492 |
0.407 |
|
| 2018 |
Huijser A, Pan Q, van Duinen D, Laursen MG, El Nahhas A, Chabera P, Freitag L, González L, Kong Q, Zhang X, Haldrup K, Browne WR, Smolentsev G, Uhlig J. Shedding Light on the Nature of Photoinduced States Formed in a Hydrogen-Generating Supramolecular RuPt Photocatalyst by Ultrafast Spectroscopy. The Journal of Physical Chemistry. A. PMID 30052048 DOI: 10.1021/Acs.Jpca.8B00916 |
0.317 |
|
| 2018 |
Nogueira JJ, Rossbach S, Ochsenfeld C, Gonzalez L. Effect of DNA Environment on Electronically Excited States of Methylene Blue Evaluated by a three-layered QM/QM/MM ONIOM Scheme. Journal of Chemical Theory and Computation. PMID 29906110 DOI: 10.1021/Acs.Jctc.8B00185 |
0.408 |
|
| 2018 |
Zobel JP, Heindl M, Nogueira JJ, Gonzalez L. Vibrational Sampling and Solvent Effects on the Electronic Structure of the Absorption Spectrum of 2-Nitronaphthalene. Journal of Chemical Theory and Computation. PMID 29694042 DOI: 10.1021/Acs.Jctc.8B00198 |
0.382 |
|
| 2018 |
Nogueira JJ, González L. Computational Photophysics in the Presence of an Environment. Annual Review of Physical Chemistry. PMID 29490201 DOI: 10.1146/Annurev-Physchem-050317-021013 |
0.416 |
|
| 2018 |
de Vetta M, Menger MFSJ, Nogueira JJ, Gonzalez L. Solvent Effects on Electronically Excited States: QM/Continuum vs QM/Explicit Models. The Journal of Physical Chemistry. B. PMID 29481750 DOI: 10.1021/Acs.Jpcb.7B12560 |
0.441 |
|
| 2018 |
Zobel JP, Nogueira JJ, González L. The Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29377370 DOI: 10.1002/Chem.201705854 |
0.446 |
|
| 2018 |
Sánchez-Murcia PA, Nogueira JJ, Gonzalez L. Exciton Localization on Ru-based Photosensitizers Induced by Binding to Lipid Membranes. The Journal of Physical Chemistry Letters. PMID 29363982 DOI: 10.1021/Acs.Jpclett.7B03357 |
0.342 |
|
| 2018 |
Rauer C, Nogueira JJ, Marquetand P, González L. Stepwise photosensitized thymine dimerization mediated by an exciton intermediate. Monatshefte Fur Chemie. 149: 1-9. PMID 29290634 DOI: 10.1007/S00706-017-2108-4 |
0.684 |
|
| 2018 |
Mai S, Plasser F, Dorn J, Fumanal M, Daniel C, González L. Quantitative wave function analysis for excited states of transition metal complexes Coordination Chemistry Reviews. 361: 74-97. DOI: 10.1016/J.Ccr.2018.01.019 |
0.368 |
|
| 2018 |
Gastegger M, González L, Marquetand P. Exploring density functional subspaces with genetic algorithms Monatshefte FüR Chemie - Chemical Monthly. 150: 173-182. DOI: 10.1007/S00706-018-2335-3 |
0.562 |
|
| 2017 |
Krewald V, Gonzalez L. A valence-delocalised osmium dimer capable of dinitrogen photocleavage: ab initio insights into its electronic structure. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29149535 DOI: 10.1002/Chem.201704651 |
0.343 |
|
| 2017 |
Mai S, Plasser F, Pabst M, Neese F, Köhn A, González L. Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method. The Journal of Chemical Physics. 147: 184109. PMID 29141436 DOI: 10.1063/1.4999687 |
0.434 |
|
| 2017 |
Talotta F, Heully JL, Alary F, Dixon IM, Gonzalez L, Boggio-Pasqua M. Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from a MS-CASPT2 Study. Journal of Chemical Theory and Computation. PMID 29136470 DOI: 10.1021/Acs.Jctc.7B00982 |
0.398 |
|
| 2017 |
Nogueira JJ, Plasser F, González L. Electronic delocalization, charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction analysis. Chemical Science. 8: 5682-5691. PMID 28989607 DOI: 10.1039/C7Sc01600J |
0.412 |
|
| 2017 |
Mai S, Gattuso H, Fumanal M, Muñoz-Losa A, Monari A, Daniel C, González L. Excited-states of a rhenium carbonyl diimine complex: solvation models, spin-orbit coupling, and vibrational sampling effects. Physical Chemistry Chemical Physics : Pccp. PMID 28984331 DOI: 10.1039/C7Cp05126C |
0.42 |
|
| 2017 |
Plasser F, Mewes SA, Dreuw A, Gonzalez L. Detailed wavefunction analysis for multireference methods: Implementation in the Molcas program package and applications to tetracene. Journal of Chemical Theory and Computation. PMID 28972759 DOI: 10.1021/Acs.Jctc.7B00718 |
0.372 |
|
| 2017 |
Schnappinger T, Kölle P, Marazzi M, Monari A, González L, de Vivie-Riedle R. Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing. Physical Chemistry Chemical Physics : Pccp. PMID 28905947 DOI: 10.1039/C7Cp05061E |
0.433 |
|
| 2017 |
Atkins AJ, Talotta F, Freitag L, Boggio-Pasqua M, Gonzalez L. Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes. Journal of Chemical Theory and Computation. PMID 28787162 DOI: 10.1021/Acs.Jctc.7B00379 |
0.395 |
|
| 2017 |
Atkins AJ, González L. Trajectory Surface-Hopping Dynamics Including Intersystem Crossing in [Ru(bpy)3](2). The Journal of Physical Chemistry Letters. 3840-3845. PMID 28766339 DOI: 10.1021/Acs.Jpclett.7B01479 |
0.433 |
|
| 2017 |
Sánchez-Rodríguez JA, Mohamadzade A, Mai S, Ashwood B, Pollum M, Marquetand P, González L, Crespo-Hernández CE, Ullrich S. 2-Thiouracil intersystem crossing photodynamics studied by wavelength-dependent photoelectron and transient absorption spectroscopies. Physical Chemistry Chemical Physics : Pccp. PMID 28630971 DOI: 10.1039/C7Cp02258A |
0.684 |
|
| 2017 |
Zobel JP, Nogueira JJ, González L. The IPEA dilemma in CASPT2. Chemical Science. 8: 1482-1499. PMID 28572908 DOI: 10.1039/C6Sc03759C |
0.392 |
|
| 2017 |
Mai S, Ashwood B, Marquetand P, Crespo-Hernández CE, Gonzalez L. Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine. The Journal of Physical Chemistry. B. PMID 28452483 DOI: 10.1021/Acs.Jpcb.7B02715 |
0.65 |
|
| 2017 |
Peccati F, Mai S, González L. Insights into the deactivation of 5-bromouracil after ultraviolet excitation. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 375. PMID 28320905 DOI: 10.1098/Rsta.2016.0202 |
0.455 |
|
| 2017 |
Nogueira JJ, Corani A, El Nahhas A, Pezzella A, d'Ischia M, González L, Sundström V. Sequential Proton-Coupled Electron Transfer Mediates Excited-State Deactivation of a Eumelanin Building Block. The Journal of Physical Chemistry Letters. 1004-1008. PMID 28195487 DOI: 10.1021/Acs.Jpclett.6B03012 |
0.434 |
|
| 2017 |
Carlos Borin A, Mai S, Marquetand P, González L. Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine. Physical Chemistry Chemical Physics : Pccp. PMID 28176998 DOI: 10.1039/C6Cp07919A |
0.695 |
|
| 2017 |
Czapla-Masztafiak J, Nogueira JJ, Lipiec E, Kwiatek WM, Wood BR, Deacon GB, Kayser Y, Fernandes DL, Pavliuk MV, Szlachetko J, González L, Sá J. Direct Determination of Metal Complexes' Interaction with DNA by Atomic Telemetry and Multiscale Molecular Dynamics. The Journal of Physical Chemistry Letters. 805-811. PMID 28151686 DOI: 10.1021/Acs.Jpclett.7B00070 |
0.304 |
|
| 2017 |
Larimian S, Erattupuzha S, Mai S, Marquetand P, González L, Baltuška A, Kitzler M, Xie X. Publisher's Note: Molecular oxygen observed by direct photoproduction from carbon dioxide [Phys. Rev. A
95
, 011404(R) (2017)] Physical Review A. 95. DOI: 10.1103/Physreva.95.029903 |
0.565 |
|
| 2017 |
Larimian S, Erattupuzha S, Mai S, Marquetand P, González L, Baltuška A, Kitzler M, Xie X. Molecular oxygen observed by direct photoproduction from carbon dioxide Physical Review A. 95. DOI: 10.1103/Physreva.95.011404 |
0.603 |
|
| 2017 |
Gómez S, Oppel M, González L. Discrimination of 1,1-difluoroethylene nuclear spin isomers in the presence of non-adiabatic coupling terms Chemical Physics Letters. 683: 205-210. DOI: 10.1016/J.Cplett.2017.03.022 |
0.778 |
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| 2017 |
Mai S, Richter M, Marquetand P, González L. The DNA nucleobase thymine in motion – Intersystem crossing simulated with surface hopping Chemical Physics. 482: 9-15. DOI: 10.1016/J.Chemphys.2016.10.003 |
0.666 |
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| 2016 |
Ruckenbauer M, Mai S, Marquetand P, González L. Revealing Deactivation Pathways Hidden in Time-Resolved Photoelectron Spectra. Scientific Reports. 6: 35522. PMID 27762396 DOI: 10.1038/Srep35522 |
0.671 |
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| 2016 |
Mai S, Pollum M, Martínez-Fernández L, Dunn N, Marquetand P, Corral I, Crespo-Hernández CE, González L. The origin of efficient triplet state population in sulfur-substituted nucleobases. Nature Communications. 7: 13077. PMID 27703148 DOI: 10.1038/Ncomms13077 |
0.68 |
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| 2016 |
Rauer C, Nogueira JJ, Marquetand P, Gonzalez L. Cyclobutane Thymine Photodimerization Mechanism Revealed by Nonadiabatic Molecular Dynamics. Journal of the American Chemical Society. PMID 27682199 DOI: 10.1021/Jacs.6B06701 |
0.689 |
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| 2016 |
Plasser F, González L. Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps. The Journal of Chemical Physics. 145: 021103. PMID 27421390 DOI: 10.1063/1.4958462 |
0.399 |
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| 2016 |
Yu H, Sanchez-Rodriguez JA, Pollum M, Crespo-Hernández CE, Mai S, Marquetand P, González L, Ullrich S. Internal conversion and intersystem crossing pathways in UV excited, isolated uracils and their implications in prebiotic chemistry. Physical Chemistry Chemical Physics : Pccp. PMID 27189184 DOI: 10.1039/C6Cp01790H |
0.656 |
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| 2016 |
Mai S, Marquetand P, González L. Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture. The Journal of Physical Chemistry Letters. PMID 27167106 DOI: 10.1021/Acs.Jpclett.6B00616 |
0.609 |
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| 2016 |
Curchod BF, Rauer C, Marquetand P, González L, Martínez TJ. Communication: GAIMS-Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes. The Journal of Chemical Physics. 144: 101102. PMID 26979674 DOI: 10.1063/1.4943571 |
0.654 |
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| 2016 |
Ruckenbauer M, Mai S, Marquetand P, González L. Photoelectron spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil. The Journal of Chemical Physics. 144: 074303. PMID 26896982 DOI: 10.1063/1.4941948 |
0.67 |
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| 2016 |
Plasser F, Ruckenbauer M, Mai S, Oppel M, Marquetand P, González L. Efficient and Flexible Computation of Many-Electron Wavefunction Overlaps. Journal of Chemical Theory and Computation. PMID 26854874 DOI: 10.1021/Acs.Jctc.5B01148 |
0.762 |
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| 2016 |
Waldl M, Oppel M, González L. Controlling the Excited State Dynamics of Nuclear Spin Isomers Using the Dynamic Stark Effect. The Journal of Physical Chemistry. A. PMID 26840424 DOI: 10.1021/Acs.Jpca.5B12542 |
0.751 |
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| 2016 |
Marazzi M, Mai S, Roca-Sanjuán D, Delcey MG, Lindh R, González L, Monari A. Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics. The Journal of Physical Chemistry Letters. 7: 622-6. PMID 26821061 DOI: 10.1021/Acs.Jpclett.5B02792 |
0.343 |
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| 2016 |
Marquetand P, Nogueira J, Mai S, Plasser F, González L. Challenges in Simulating Light-Induced Processes in DNA Molecules. 22: 49. DOI: 10.3390/Molecules22010049 |
0.637 |
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| 2016 |
Ruckenbauer M, Mai S, Marquetand P, González L. Photoelectron spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil Journal of Chemical Physics. 144. DOI: 10.1063/1.4941948 |
0.546 |
|
| 2015 |
Mai S, Marquetand P, González L. A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-Thiouracil. The Journal of Physical Chemistry. A. 119: 9524-33. PMID 26284285 DOI: 10.1021/Acs.Jpca.5B06639 |
0.648 |
|
| 2015 |
Zobel JP, Nogueira JJ, González L. Quenching of Charge Transfer in Nitrobenzene Induced by Vibrational Motion. The Journal of Physical Chemistry Letters. 6: 3006-11. PMID 26267195 DOI: 10.1021/Acs.Jpclett.5B00990 |
0.349 |
|
| 2015 |
Kinzel D, Zilberg S, González L. Origin of the Regioselectivity in the Gas-Phase Aniline+CH3 (+) Electrophilic Aromatic Substitution. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 26037166 DOI: 10.1002/Cphc.201500256 |
0.312 |
|
| 2015 |
Freitag L, Knecht S, Keller SF, Delcey MG, Aquilante F, Bondo Pedersen T, Lindh R, Reiher M, González L. Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex. Physical Chemistry Chemical Physics : Pccp. 17: 14383-92. PMID 25767830 DOI: 10.1039/C4Cp05278A |
0.389 |
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| 2015 |
Crespo-Hernández CE, Martínez-Fernández L, Rauer C, Reichardt C, Mai S, Pollum M, Marquetand P, González L, Corral I. Electronic and structural elements that regulate the excited-state dynamics in purine nucleobase derivatives. Journal of the American Chemical Society. 137: 4368-81. PMID 25763596 DOI: 10.1021/Ja512536C |
0.643 |
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| 2015 |
Nogueira JJ, Oppel M, González L. Enhancing intersystem crossing in phenotiazinium dyes by intercalation into DNA. Angewandte Chemie (International Ed. in English). 54: 4375-8. PMID 25663283 DOI: 10.1002/Anie.201411456 |
0.722 |
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| 2015 |
Santos AR, Escudero D, González L, Orellana G. Unravelling the quenching mechanisms of a luminescent Ru(II) probe for Cu(II). Chemistry, An Asian Journal. 10: 622-9. PMID 25588909 DOI: 10.1002/Asia.201403340 |
0.358 |
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| 2015 |
Mai S, Richter M, Marquetand P, González L. Excitation of nucleobases from a computational perspective II: dynamics. Topics in Current Chemistry. 355: 99-153. PMID 25273227 DOI: 10.1007/128_2014_549 |
0.621 |
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| 2015 |
Jäger M, Freitag L, González L. Using computational chemistry to design Ru photosensitizers with directional charge transfer Coordination Chemistry Reviews. 304: 146-165. DOI: 10.1016/J.Ccr.2015.03.019 |
0.328 |
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| 2015 |
Obaid R, Kinzel D, Oppel M, González L. Separating nuclear spin isomers using a pump–dump laser scheme Theoretical Chemistry Accounts. 134. DOI: 10.1007/S00214-015-1644-4 |
0.697 |
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| 2015 |
Mai S, Marquetand P, González L. A general method to describe intersystem crossing dynamics in trajectory surface hopping International Journal of Quantum Chemistry. 115: 1215-1231. DOI: 10.1002/Qua.24891 |
0.662 |
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| 2015 |
Nogueira JJ, Oppel M, González L. Steigerung der Interkombinationseffizienz in Phenothiazinfarbstoffen durch Einlagerung in DNA Angewandte Chemie. 127: 4450-4453. DOI: 10.1002/Ange.201411456 |
0.658 |
|
| 2014 |
Yang Y, Linke M, von Haimberger T, Matute R, González L, Schmieder P, Heyne K. Active and silent chromophore isoforms for phytochrome Pr photoisomerization: An alternative evolutionary strategy to optimize photoreaction quantum yields. Structural Dynamics (Melville, N.Y.). 1: 014701. PMID 26798771 DOI: 10.1063/1.4865233 |
0.721 |
|
| 2014 |
Obaid R, Kinzel D, Oppel M, González L. Discrimination of nuclear spin isomers exploiting the excited state dynamics of a quinodimethane derivative. The Journal of Chemical Physics. 141: 164323. PMID 25362315 DOI: 10.1063/1.4899178 |
0.744 |
|
| 2014 |
Richter M, Mai S, Marquetand P, González L. Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics. Physical Chemistry Chemical Physics : Pccp. 16: 24423-36. PMID 25301389 DOI: 10.1039/C4Cp04158E |
0.685 |
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| 2014 |
Mai S, Müller T, Plasser F, Marquetand P, Lischka H, González L. Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods. The Journal of Chemical Physics. 141: 074105. PMID 25149773 DOI: 10.1063/1.4892060 |
0.636 |
|
| 2014 |
Kinzel D, Zilberg S, González L. Gas-phase electrophilic aromatic substitution mechanism with strong electrophiles explained by ab initio non-adiabatic dynamics. Physical Chemistry Chemical Physics : Pccp. 16: 18686-9. PMID 25080210 DOI: 10.1039/C4Cp01456A |
0.315 |
|
| 2014 |
Mai S, Marquetand P, González L. Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations. The Journal of Chemical Physics. 140: 204302. PMID 24880275 DOI: 10.1063/1.4875036 |
0.681 |
|
| 2014 |
Delcey MG, Freitag L, Pedersen TB, Aquilante F, Lindh R, González L. Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex. The Journal of Chemical Physics. 140: 174103. PMID 24811621 DOI: 10.1063/1.4873349 |
0.345 |
|
| 2014 |
Freitag L, González L. Theoretical spectroscopy and photodynamics of a ruthenium nitrosyl complex Inorganic Chemistry. 53: 6415-6426. PMID 24745977 DOI: 10.1021/Ic500283Y |
0.473 |
|
| 2014 |
Ferro-Costas D, Pendás AM, González L, Mosquera RA. Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules. Physical Chemistry Chemical Physics : Pccp. 16: 9249-58. PMID 24709865 DOI: 10.1039/C4Cp00431K |
0.408 |
|
| 2014 |
Mai S, Marquetand P, González L. Non-adiabatic and intersystem crossing dynamics in SO2. II. the role of triplet states in the bound state dynamics studied by surface-hopping simulations Journal of Chemical Physics. 140. DOI: 10.1063/1.4875036 |
0.621 |
|
| 2014 |
Yang Y, Linke M, von Haimberger T, Matute R, González L, Schmieder P, Heyne K. Active and silent chromophore isoforms for phytochrome Pr photoisomerization: An alternative evolutionary strategy to optimize photoreaction quantum yields Structural Dynamics. 1. DOI: 10.1063/1.4865233 |
0.673 |
|
| 2014 |
Mai S, Richter M, Marquetand P, González L. Ultrafast intersystem crossing in SO2 and nucleobases Optics Infobase Conference Papers. DOI: 10.1007/978-3-319-13242-6_124 |
0.631 |
|
| 2014 |
González L, Marquetand P, Richter M, González-Vázquez J, Sola I. Ultrafast Laser-Induced Processes Described by Ab Initio Molecular Dynamics Springer Series in Chemical Physics. 107: 145-170. DOI: 10.1007/978-3-319-02051-8_7 |
0.585 |
|
| 2013 |
Kupfer S, Guthmuller J, González L. An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor-Acceptor Dye Assisted by Resonance Raman Spectroscopy. Journal of Chemical Theory and Computation. 9: 543-54. PMID 26589053 DOI: 10.1021/Ct3009057 |
0.409 |
|
| 2013 |
Mai S, Marquetand P, Richter M, González-Vázquez J, González L. Singlet and triplet excited-state dynamics study of the keto and enol tautomers of cytosine Chemphyschem. 14: 2920-2931. PMID 23893944 DOI: 10.1002/Cphc.201300370 |
0.681 |
|
| 2013 |
Almeida D, Kinzel D, Ferreira Da Silva F, Puschnigg B, Gschliesser D, Scheier P, Denifl S, García G, González L, Limão-Vieira P. N-site de-methylation in pyrimidine bases as studied by low energy electrons and ab initio calculations Physical Chemistry Chemical Physics. 15: 11431-11440. PMID 23743926 DOI: 10.1039/C3Cp50548K |
0.361 |
|
| 2013 |
Atsumi M, Lindh R, González L, Gourlaouen C, Daniel C. 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). Physical Chemistry Chemical Physics : Pccp. 15: 10151-7. PMID 23632776 DOI: 10.1039/C3Cp51150B |
0.384 |
|
| 2013 |
Yang Y, Linke M, Von Haimberger T, Hahn J, Matute R, González L, Schmieder P, Heyne K. Real-time tracking of phytochrome's ring d orientational changes during pr photoisomerization: Two pr isoforms with different photoisomerization yields Epj Web of Conferences. 41. DOI: 10.1051/epjconf/20134105044 |
0.658 |
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| 2013 |
Menzel R, Kupfer S, Mede R, Görls H, González L, Beckert R. Synthesis, properties and quantum chemical evaluation of solvatochromic pyridinium-phenyl-1,3-thiazol-4-olate betaine dyes Tetrahedron. 69: 1489-1498. DOI: 10.1016/J.Tet.2012.12.016 |
0.349 |
|
| 2012 |
Richter M, Marquetand P, González-Vázquez J, Sola I, González L. Correction to "SHARC - Ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings" [J. Chem. Theory Comput.2011, 7, 1253-1258]. Journal of Chemical Theory and Computation. 8: 374. PMID 26592895 DOI: 10.1021/Ct2005819 |
0.634 |
|
| 2012 |
Escudero D, González L. RASPT2/RASSCF vs Range-Separated/Hybrid DFT Methods: Assessing the Excited States of a Ru(II)bipyridyl Complex. Journal of Chemical Theory and Computation. 8: 203-13. PMID 26592882 DOI: 10.1021/Ct200640Q |
0.416 |
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| 2012 |
Richter M, Marquetand P, González-Vázquez J, Sola I, González L. Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine. The Journal of Physical Chemistry Letters. 3: 3090-5. PMID 26296011 DOI: 10.1021/Jz301312H |
0.661 |
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| 2012 |
Assmann M, Worth GA, González L. 9D nonadiabatic quantum dynamics through a four-state conical intersection: investigating the homolysis of the O-O bond in anthracene-9,10-endoperoxide. The Journal of Chemical Physics. 137: 22A524. PMID 23249061 DOI: 10.1063/1.4742908 |
0.678 |
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| 2012 |
Pérez-Hernández G, González-Vázquez J, González L. IR spectrum of FHF- and FDF- revisited using a spectral method in four dimensions. The Journal of Physical Chemistry. A. 116: 11361-9. PMID 22891850 DOI: 10.1021/Jp3058383 |
0.342 |
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| 2012 |
Geißler D, Marquetand P, González-Vázquez J, González L, Rozgonyi T, Weinacht T. Control of nuclear dynamics with strong ultrashort laser pulses Journal of Physical Chemistry A. 116: 11434-11440. PMID 22866978 DOI: 10.1021/Jp306686N |
0.619 |
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| 2012 |
Schulze B, Escudero D, Friebe C, Siebert R, Görls H, Sinn S, Thomas M, Mai S, Popp J, Dietzek B, González L, Schubert US. Ruthenium(II) photosensitizers of tridentate click-derived cyclometalating ligands: a joint experimental and computational study. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 4010-25. PMID 22378311 DOI: 10.1002/Chem.201103451 |
0.318 |
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| 2012 |
Martínez-Fernández L, González L, Corral I. An ab initio mechanism for efficient population of triplet states in cytotoxic sulfur substituted DNA bases: the case of 6-thioguanine. Chemical Communications (Cambridge, England). 48: 2134-6. PMID 22245861 DOI: 10.1039/C2Cc15775F |
0.329 |
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| 2012 |
Yang Y, Linke M, Von Haimberger T, Hahn J, Matute R, González L, Schmieder P, Heyne K. Real-time tracking of phytochrome's orientational changes during Pr photoisomerization Journal of the American Chemical Society. 134: 1408-1411. PMID 22229806 DOI: 10.1021/Ja209413D |
0.745 |
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| 2012 |
Bajo JJ, González-Vázquez J, Sola IR, Santamaria J, Richter M, Marquetand P, González L. Mixed quantum-classical dynamics in the adiabatic representation to simulate molecules driven by strong laser pulses. The Journal of Physical Chemistry. A. 116: 2800-7. PMID 22168132 DOI: 10.1021/Jp208997R |
0.661 |
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| 2012 |
Kinzel D, Marquetand P, González L. Stark control of a chiral fluoroethylene derivative. The Journal of Physical Chemistry. A. 116: 2743-9. PMID 22070542 DOI: 10.1021/Jp207947X |
0.669 |
|
| 2012 |
Kinzel D, González-Vázquez J, González L. H-abstraction is more efficient than cis-trans isomerization in (4-methylcyclohexylidene) fluoromethane. An ab initio molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. 14: 6241-9. PMID 22009310 DOI: 10.1039/C1Cp22646K |
0.418 |
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| 2012 |
González L, Escudero D, Serrano-Andrés L. Progress and challenges in the calculation of electronic excited states. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 28-51. PMID 21922624 DOI: 10.1002/Cphc.201100200 |
0.44 |
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| 2012 |
Richter M, Marquetand P, González-Vázquez J, Sola I, González L. Femtosecond intersystem crossing in the DNA nucleobase cytosine Journal of Physical Chemistry Letters. 3: 3090-3095. DOI: 10.1021/jz301312h |
0.527 |
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| 2012 |
Wächtler M, Kupfer S, Guthmuller J, Rau S, González L, Dietzek B. Structural control of photoinduced dynamics in 4 H -imidazole-ruthenium dyes Journal of Physical Chemistry C. 116: 25664-25676. DOI: 10.1021/Jp309148U |
0.383 |
|
| 2012 |
Kupfer S, Wächtler M, Guthmuller J, Popp J, Dietzek B, González L. A novel Ru(II) polypyridine black dye investigated by resonance Raman spectroscopy and TDDFT calculations Journal of Physical Chemistry C. 116: 19968-19977. DOI: 10.1021/Jp3067958 |
0.375 |
|
| 2012 |
Kinzel D, Marquetand P, González L. Stark control of a chiral fluoroethylene derivative Journal of Physical Chemistry A. 116: 2743-2749. DOI: 10.1021/jp207947x |
0.518 |
|
| 2012 |
Menzel R, Ogermann D, Kupfer S, Weiß D, Görls H, Kleinermanns K, González L, Beckert R. 4-Methoxy-1,3-thiazole based donor-acceptor dyes: Characterization, X-ray structure, DFT calculations and test as sensitizers for DSSC Dyes and Pigments. 94: 512-524. DOI: 10.1016/J.Dyepig.2012.02.014 |
0.316 |
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| 2012 |
Łabuda M, González-Vázquez J, Martín F, González L. A non-adiabatic wavepacket dynamical study of the low energy charge transfer process in the S 3+ + H collision Chemical Physics. 400: 165-170. DOI: 10.1016/J.Chemphys.2012.03.019 |
0.363 |
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| 2012 |
Wächtler M, Guthmuller J, González L, Dietzek B. Analysis and characterization of coordination compounds by resonance Raman spectroscopy Coordination Chemistry Reviews. 256: 1479-1508. DOI: 10.1016/J.Ccr.2012.02.004 |
0.351 |
|
| 2012 |
Kupfer S, Pérez-Hernández G, González L. Singlet oxygen generation versus O-O homolysis in phenylsubstituted anthracene endoperoxides investigated by RASPT2, CASPT2, CC2, and TD-DFT methods Theoretical Chemistry Accounts. 131: 1-14. DOI: 10.1007/S00214-012-1295-7 |
0.433 |
|
| 2012 |
Kretschmer R, Kinzel D, González L. 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 International Journal of Quantum Chemistry. 112: 1786-1795. DOI: 10.1002/Qua.23001 |
0.307 |
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| 2012 |
Menzel R, Kupfer S, Mede R, Weiß D, Görls H, González L, Beckert R. Arylamine-modified thiazoles as donor-acceptor dyes: Quantum chemical evaluation of the charge-transfer process and testing as ligands in ruthenium(II) complexes European Journal of Organic Chemistry. 5231-5247. DOI: 10.1002/Ejoc.201200688 |
0.333 |
|
| 2011 |
Richter M, Marquetand P, González-Vázquez J, Sola I, González L. SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings. Journal of Chemical Theory and Computation. 7: 1253-8. PMID 26610121 DOI: 10.1021/Ct1007394 |
0.665 |
|
| 2011 |
Escudero D, Trupp S, Bussemer B, Mohr GJ, González L. Spectroscopic Properties of Azobenzene-Based pH Indicator Dyes: A Quantum Chemical and Experimental Study. Journal of Chemical Theory and Computation. 7: 1062-72. PMID 26606354 DOI: 10.1021/Ct1007235 |
0.364 |
|
| 2011 |
Marquetand P, Richter M, González-Vázquez J, Sola I, González L. Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields Faraday Discussions. 153: 261-273. PMID 22452086 DOI: 10.1039/C1Fd00055A |
0.685 |
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| 2011 |
Kupfer S, Guthmuller J, Wächtler M, Losse S, Rau S, Dietzek B, Popp J, González L. Protonation effects on the resonance Raman properties of a novel (terpyridine)Ru(4H-imidazole) complex: an experimental and theoretical case study. Physical Chemistry Chemical Physics : Pccp. 13: 15580-8. PMID 21789326 DOI: 10.1039/C1Cp21521C |
0.379 |
|
| 2011 |
Leyva V, Corral I, Feixas F, Migani A, Blancafort L, González-Vázquez J, González L. A non-adiabatic quantum-classical dynamics study of the intramolecular excited state hydrogen transfer in ortho-nitrobenzaldehyde. Physical Chemistry Chemical Physics : Pccp. 13: 14685-93. PMID 21734992 DOI: 10.1039/C1Cp20620F |
0.425 |
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| 2011 |
Leyva V, Corral I, Schmierer T, Gilch P, González L. A comparative analysis of the UV/Vis absorption spectra of nitrobenzaldehydes. Physical Chemistry Chemical Physics : Pccp. 13: 4269-78. PMID 21240440 DOI: 10.1039/C0Cp01372B |
0.347 |
|
| 2011 |
Geißler D, Rozgonyi T, González-Vázquez J, González L, Marquetand P, Weinacht TC. Pulse-shape-dependent strong-field ionization viewed with velocity-map imaging Physical Review a - Atomic, Molecular, and Optical Physics. 84. DOI: 10.1103/Physreva.84.053422 |
0.635 |
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| 2011 |
Wächtler M, Kupfer S, Guthmuller J, Popp J, González L, Dietzek B. Influence of multiple protonation on the initial excitation in a black dye Journal of Physical Chemistry C. 115: 24004-24012. DOI: 10.1021/Jp2100717 |
0.316 |
|
| 2011 |
Siebert R, Hunger C, Guthmuller J, Schlütter F, Winter A, Schubert US, González L, Dietzek B, Popp J. Direct observation of temperature-dependent excited-state equilibrium in dinuclear ruthenium terpyridine complexes bearing electron-poor bridging ligands Journal of Physical Chemistry C. 115: 12677-12688. DOI: 10.1021/Jp203958F |
0.337 |
|
| 2011 |
Richter M, Marquetand P, González-Vázquez J, Sola I, González L. SHARC: Ab initio molecular dynamics with surface hopping in the adiabatic representation including arbitrary couplings Journal of Chemical Theory and Computation. 7: 1253-1258. DOI: 10.1021/ct1007394 |
0.596 |
|
| 2011 |
Dietzek B, Fey S, Matute RA, González L, Schmitt M, Popp J, Yartsev A, Hermann G. Wavelength-dependent photoproduct formation of phycocyanobilin in solution - Indications for competing reaction pathways Chemical Physics Letters. 515: 163-169. DOI: 10.1016/J.Cplett.2011.08.086 |
0.722 |
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| 2011 |
Martínez-Fernández L, González L, Corral I. Can TD-DFT predict excited states in endoperoxides? Computational and Theoretical Chemistry. 975: 13-19. DOI: 10.1016/J.Comptc.2011.03.021 |
0.387 |
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| 2011 |
Kinzel D, González-Vázquez J, González L. The role of πΔ* states in the photochemistry of the chiral fluoroethylene derivative (4-methylcyclohexylidene)fluoromethane International Journal of Quantum Chemistry. 111: 3394-3404. DOI: 10.1002/Qua.23026 |
0.428 |
|
| 2010 |
González-Vázquez J, González L. A time-dependent picture of the ultrafast deactivation of keto-cytosine including three-state conical intersections. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 3617-24. PMID 21069653 DOI: 10.1002/Cphc.201000557 |
0.414 |
|
| 2010 |
Guthmuller J, González L. Simulation of the resonance Raman intensities of a ruthenium-palladium photocatalyst by time dependent density functional theory. Physical Chemistry Chemical Physics : Pccp. 12: 14812-21. PMID 20949212 DOI: 10.1039/C0Cp00942C |
0.373 |
|
| 2010 |
González-Vázquez J, González L, Nichols SR, Weinacht TC, Rozgonyi T. Exploring wavepacket dynamics behind strong-field momentum-dependent photodissociation in CH(2)BrI(+). Physical Chemistry Chemical Physics : Pccp. 12: 14203-16. PMID 20877889 DOI: 10.1039/C0Cp00303D |
0.396 |
|
| 2010 |
Escudero D, Weisheit T, Weigand W, González L. Photochemical behavior of (bisphosphane)(η(2)-tolane)Pt(0) complexes. Part B: An insight from DFT calculations. Dalton Transactions (Cambridge, England : 2003). 39: 9505-13. PMID 20830427 DOI: 10.1039/B925928G |
0.358 |
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| 2010 |
Pérez-Hernández G, González L. Mechanistic insight into light-driven molecular rotors: a conformational search in chiral overcrowded alkenes by a pseudo-random approach. Physical Chemistry Chemical Physics : Pccp. 12: 12279-89. PMID 20714587 DOI: 10.1039/C0Cp00324G |
0.384 |
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| 2010 |
Buendía-Atencio C, Leyva V, González L. Thermochemistry and UV spectroscopy of alkyl peroxynitrates Journal of Physical Chemistry A. 114: 9537-9544. PMID 20704316 DOI: 10.1021/Jp103854Y |
0.303 |
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| 2010 |
Assmann M, Pérez-Hernández G, González L. On the light-driven isomerization of a model asymmetric molecular rotor: conformations and conical intersections of 2-cyclopentylidene-tetrahydrofuran. The Journal of Physical Chemistry. A. 114: 9342-8. PMID 20701397 DOI: 10.1021/Jp104898T |
0.408 |
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| 2010 |
Łabuda M, González-Vázquez J, González L. A wavepacket study of the low-energy charge transfer process in the S(3+) + H reaction using time-resolved electronic densities. Physical Chemistry Chemical Physics : Pccp. 12: 5439-45. PMID 20379580 DOI: 10.1039/B926825A |
0.353 |
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| 2010 |
Geißler D, Rozgonyi T, González-Vázquez J, González L, Nichols S, Weinacht T. Creation of multihole molecular wave packets via strong-field ionization Physical Review a - Atomic, Molecular, and Optical Physics. 82. DOI: 10.1103/Physreva.82.011402 |
0.344 |
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| 2010 |
Pérez-Hernández G, Pelzer A, González L, Seideman T. Biologically inspired molecular machines driven by light. Optimal control of a unidirectional rotor New Journal of Physics. 12. DOI: 10.1088/1367-2630/12/7/075007 |
0.375 |
|
| 2010 |
Matute RA, Contreras R, González L. Time-dependent DFT on phytochrome chromophores: A way to the right conformer Journal of Physical Chemistry Letters. 1: 796-801. DOI: 10.1021/Jz900432M |
0.755 |
|
| 2010 |
Mollenhauer D, Corral I, González L. Four plus four state degeneracies in the O-O photolysis of aromatic endoperoxides Journal of Physical Chemistry Letters. 1: 1036-1040. DOI: 10.1021/Jz100196Q |
0.396 |
|
| 2010 |
Corral I, González L. Four-state conical intersections: The nonradiative deactivation funnel connected to O-O homolysis in benzene endoperoxide Chemical Physics Letters. 499: 21-25. DOI: 10.1016/J.Cplett.2010.08.084 |
0.376 |
|
| 2010 |
Assmann M, Sanz CS, Pérez-Hernández G, Worth GA, González L. Excited state dynamics of a model asymmetric molecular rotor: A five-dimensional study on 2-cyclopentylidene-tetrahydrofuran Chemical Physics. DOI: 10.1016/J.Chemphys.2010.08.019 |
0.442 |
|
| 2010 |
Alfalah S, Kinzel D, González-Vázquez J, González L. Non-adiabatic photoisomerization versus photodissociation dynamics of the chiral fluoroethylene derivative (4-methylcyclohexylidene) fluoromethane Chemical Physics. 369: 138-144. DOI: 10.1016/J.Chemphys.2010.03.017 |
0.387 |
|
| 2009 |
Escudero D, Assmann M, Pospiech A, Weigand W, González L. Substituent effects on the light-induced C-C and C-Br bond activation in (bisphosphine)(eta2-tolane)Pt0 complexes. A TD-DFT study. Physical Chemistry Chemical Physics : Pccp. 11: 4593-600. PMID 19475180 DOI: 10.1039/B903603B |
0.356 |
|
| 2009 |
González-Vázquez J, González L, Samoylova E, Schultz T. Thymine relaxation after UV irradiation: the role of tautomerization and pi-sigma* states. Physical Chemistry Chemical Physics : Pccp. 11: 3927-34. PMID 19440621 DOI: 10.1039/B815602F |
0.409 |
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| 2009 |
Elghobashi-Meinhardt N, González L, Barth I, Seideman T. Few-cycle laser pulses to obtain spatial separation of OHF- dissociation products. The Journal of Chemical Physics. 130: 024310. PMID 19154031 DOI: 10.1063/1.3054276 |
0.355 |
|
| 2009 |
Rozgonyi T, González L. The role of molecular orientation and light polarization on the control of bond dissociation. Time-dependent simulations for CH2BrCl Journal of Modern Optics. 56: 790-798. DOI: 10.1080/09500340802226544 |
0.352 |
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| 2009 |
González-Vázquez J, González L, Sola IR, Santamaria J. Laser control of conical intersections: Quantum model simulations for the averaged loss-gain strategies of fast electronic deactivation in 1,1-difluoroethylene The Journal of Chemical Physics. 131: 104302. DOI: 10.1063/1.3223998 |
0.356 |
|
| 2009 |
Fallas JA, González L, Corral I. Density functional theory rationalization of the substituent effects in trifluoromethyl-pyridinol derivatives Tetrahedron. 65: 232-239. DOI: 10.1016/J.Tet.2008.10.065 |
0.326 |
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| 2008 |
Matute RA, Contreras R, Pérez-Hernández G, González L. The chromophore structure of the cyanobacterial phytochrome Cph1 as predicted by time-dependent density functional theory. The Journal of Physical Chemistry. B. 112: 16253-6. PMID 19368024 DOI: 10.1021/Jp807471E |
0.753 |
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| 2008 |
Pérez-Hernández G, González L, Serrano-Andrés L. Rydberg or valence? The long-standing question in the UV absorption spectrum of 1,1'-bicyclohexylidene. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 2544-9. PMID 19012311 DOI: 10.1002/Cphc.200800454 |
0.362 |
|
| 2008 |
Litwinski C, Corral I, Ermilov EA, Tannert S, Fix D, Makarov S, Suvorova O, González L, Wöhrle D, Röder B. Annulated dinuclear metal-free and Zn(II) phthalocyanines: photophysical studies and quantum mechanical calculations. The Journal of Physical Chemistry. B. 112: 8466-76. PMID 18582011 DOI: 10.1021/Jp800616R |
0.343 |
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| 2008 |
Rozgonyi T, González L. A two-dimensional wavepacket study of the nonadiabatic dynamics of CH2BrCl. The Journal of Physical Chemistry. A. 112: 5573-81. PMID 18517181 DOI: 10.1021/Jp8011427 |
0.394 |
|
| 2008 |
Leyva V, Corral I, Schmierer T, Heinz B, Feixas F, Migani A, Blancafort L, Gilch P, González L. Electronic states of o-nitrobenzaldehyde: a combined experimental and theoretical study. The Journal of Physical Chemistry. A. 112: 5046-53. PMID 18491872 DOI: 10.1021/Jp711949J |
0.339 |
|
| 2008 |
Corral I, González L. Theoretical investigation of anthracene-9,10-endoperoxide vertical singlet and triplet excitation spectra. Journal of Computational Chemistry. 29: 1982-91. PMID 18366030 DOI: 10.1002/Jcc.20949 |
0.423 |
|
| 2008 |
Leyva V, Corral I, González L. Ortho-nitrobenzaldehyde 1:1 water complexes. The influence of solute water interactions in the vertical excited spectrum Zeitschrift Fur Physikalische Chemie. 222: 1263-1278. DOI: 10.1524/Zpch.2008.5387 |
0.312 |
|
| 2008 |
Rozgonyi T, González L. Control of the photodissociation of CH2BrCl using a few-cycle IR driving laser pulse and a UV control pulse Chemical Physics Letters. 459: 39-43. DOI: 10.1016/J.Cplett.2008.05.017 |
0.301 |
|
| 2008 |
Corral I, González L, Lauer A, Freyer W, Fidder H, Heyne K. Identifying the low-lying electronic states of anthracene-9,10-endoperoxide Chemical Physics Letters. 452: 67-71. DOI: 10.1016/J.Cplett.2007.12.013 |
0.405 |
|
| 2008 |
González-Vázquez J, González L. A CASSCF and CASPT2 study of the photochemistry of 1,1- and 1,2-difluoroethylenes Chemical Physics. 349: 287-295. DOI: 10.1016/J.Chemphys.2008.01.043 |
0.388 |
|
| 2007 |
May V, Ambrosek D, Oppel M, González L. Theory of ultrafast nonresonant multiphoton transitions in polyatomic molecules: basics and application to optimal control theory. The Journal of Chemical Physics. 127: 144102. PMID 17935381 DOI: 10.1063/1.2766717 |
0.742 |
|
| 2007 |
Ambrosek D, González L. Control of concerted two bond versus single bond dissociation in CH(3)Co(CO)(4) via an intermediate state using pump-dump laser pulses. The Journal of Chemical Physics. 127: 134311. PMID 17919028 DOI: 10.1063/1.2780845 |
0.357 |
|
| 2007 |
Ambrosek D, Villaume S, Daniel C, Gonzalez L. Photoactivity and UV absorption spectroscopy of RCo(CO)4 (R = H, CH3) organometallic complexes. The Journal of Physical Chemistry. A. 111: 4737-42. PMID 17500544 DOI: 10.1021/Jp0704259 |
0.341 |
|
| 2007 |
Schreiber M, Barbatti M, Zilberg S, Lischka H, Gonzalez L. An ab initio study of the excited States, isomerization energy profiles and conical intersections of a chiral cyclohexylidene derivative. The Journal of Physical Chemistry. A. 111: 238-43. PMID 17214459 DOI: 10.1021/Jp066090X |
0.415 |
|
| 2007 |
May V, Ambrosek D, Oppel M, González L. Theory of ultrafast nonresonant multiphoton transitions in polyatomic molecules: Basics and application to optimal control theory Journal of Chemical Physics. 127. DOI: 10.1063/1.2766717 |
0.658 |
|
| 2007 |
Schreiber M, González L. The role of Ag(I) ions in the electronic spectroscopy of adenine–cytosine mispairs Journal of Photochemistry and Photobiology a: Chemistry. 190: 301-309. DOI: 10.1016/J.Jphotochem.2007.01.035 |
0.349 |
|
| 2007 |
Atsumi M, González L, Daniel C. Spectroscopy of Ru(II) polypyridyl complexes used as intercalators in DNA: Towards a theoretical study of the light switch effect Journal of Photochemistry and Photobiology a: Chemistry. 190: 310-320. DOI: 10.1016/J.Jphotochem.2007.01.015 |
0.365 |
|
| 2007 |
Corral I, González L. The electronic excited states of a model organic endoperoxide: A comparison of TD-DFT and ab initio methods Chemical Physics Letters. 446: 262-267. DOI: 10.1016/J.Cplett.2007.08.067 |
0.41 |
|
| 2007 |
Zilberg S, Cogan S, Haas Y, Deeb O, González L. Conical intersections in the photoisomerization and photodissociation of a chiral fluoroethylene derivative ((4-methylcyclohexylidene) fluoromethane) Chemical Physics Letters. 443: 43-48. DOI: 10.1016/J.Cplett.2007.06.072 |
0.321 |
|
| 2007 |
Schreiber M, González L. A CASPT2 study of the excited states of adenine tautomers with silver ions Chemical Physics Letters. 435: 136-141. DOI: 10.1016/J.Cplett.2006.12.082 |
0.364 |
|
| 2007 |
Bonacic-Koutecky V, Brauer B, Burmeister F, Eberhardt W, Gerber RB, González L, Von Helden G, Kammrath A, Kim SK, Manz J, Meijer G, Mitri? R, Neeb M, Neumark DM, Schultz T, et al. Complex systems in the gas phase Springer Series in Chemical Physics. 87: 153-256. DOI: 10.1007/978-3-540-68038-3-3 |
0.405 |
|
| 2006 |
Rozgonyi T, Gonzalez L. On the location of conical intersections in CH2BrCl using MS-CASPT2 methods. The Journal of Physical Chemistry. A. 110: 10251-9. PMID 16928115 DOI: 10.1021/Jp057199S |
0.356 |
|
| 2006 |
González L, Daniel C. Photochemistry of CH3Mn(CO)5: a multiconfigurational ab initio study. Journal of Computational Chemistry. 27: 1781-6. PMID 16917860 DOI: 10.1002/Jcc.20483 |
0.387 |
|
| 2006 |
Elghobashi N, González L. A theoretical anharmonic study of the infrared absorption spectra of FHF-, FDF-, OHF-, and ODF- anions. The Journal of Chemical Physics. 124: 174308. PMID 16689572 DOI: 10.1063/1.2191042 |
0.329 |
|
| 2006 |
Ambrosek D, Oppel M, González L, May V. Application of optimal control theory to ultrafast nonresonant multiphoton transitions in polyatomic molecules Optics Communications. 264: 502-510. DOI: 10.1016/J.Optcom.2006.03.079 |
0.737 |
|
| 2006 |
Ambrosek D, Villaume S, González L, Daniel C. A multi state-CASPT2 vs. TD-DFT study of the electronic excited states of RCo(CO)4 (R = H, CH3) organometallic complexes Chemical Physics Letters. 417: 545-549. DOI: 10.1016/J.Cplett.2005.10.056 |
0.373 |
|
| 2006 |
Full J, González L, Manz J. Quantum chemistry based inversion of experimental pump-probe spectra: Model simulations for CpMn(CO)3 Chemical Physics. 329: 126-138. DOI: 10.1016/J.Chemphys.2006.06.042 |
0.636 |
|
| 2005 |
González L, Manz J, Schmidt B, Shibl MF. Optical resolution of oriented enantiomers via photodissociation: quantum model simulations for H2POSD. Physical Chemistry Chemical Physics : Pccp. 7: 4096-101. PMID 16474874 DOI: 10.1039/B511495K |
0.624 |
|
| 2005 |
Full J, González L, Manz J. Neutral-to-ionic ZEKE transition dipole couplings beyond Koopmans' picture: Application to femtosecond pump-probe spectroscopy Chemical Physics. 314: 143-158. DOI: 10.1016/J.Chemphys.2005.01.030 |
0.616 |
|
| 2005 |
González L, Full J. A first principles approach to optimal control Theoretical Chemistry Accounts. 116: 148-159. DOI: 10.1007/S00214-005-0035-7 |
0.37 |
|
| 2004 |
Elghobashi N, Gonzalez L, Manz J. Quantum model simulations of symmetry breaking and control of bond selective dissociation of FHF- using IR+UV laser pulses. The Journal of Chemical Physics. 120: 8002-14. PMID 15267718 DOI: 10.1063/1.1691022 |
0.578 |
|
| 2004 |
Elghobashi N, González L. Breaking the strong and weak bonds of OHF−using few-cycle IR + UV laser pulses Phys. Chem. Chem. Phys.. 6: 4071-4073. DOI: 10.1039/B409446H |
0.35 |
|
| 2004 |
Hoki K, González L, Shibl MF, Fujimura Y. Sequential Pump-Dump Control of Photoisomerization Competing with Photodissociation of Optical Isomers The Journal of Physical Chemistry A. 108: 6455-6463. DOI: 10.1021/Jp0495038 |
0.41 |
|
| 2004 |
Hoki K, Sato M, Yamaki M, Sahnoun R, González L, Koseki S, Fujimura Y. Chiral Molecular Motors Ignited by Femtosecond Pump−Dump Laser Pulses The Journal of Physical Chemistry B. 108: 4916-4921. DOI: 10.1021/Jp036437L |
0.333 |
|
| 2004 |
González L. Quantum control of reactions with few-cycle infrared and ultraviolet laser pulses Journal of Molecular Structure-Theochem. 709: 207-213. DOI: 10.1016/J.Theochem.2003.12.057 |
0.342 |
|
| 2004 |
Fujimura Y, González L, Kröner D, Manz J, Mehdaoui I, Schmidt B. Quantum ignition of intramolecular rotation by means of IR + UV laser pulses Chemical Physics Letters. 386: 248-253. DOI: 10.1016/J.Cplett.2004.01.070 |
0.594 |
|
| 2003 |
Daniel C, Full J, González L, Lupulescu C, Manz J, Merli A, Vajda S, Wöste L. Deciphering the reaction dynamics underlying optimal control laser fields. Science (New York, N.Y.). 299: 536-9. PMID 12543966 DOI: 10.1126/Science.1078517 |
0.559 |
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| 2003 |
Elghobashi N, González L, Manz J. Quantum Simulations for Isotope Effects of IR + UV Laser Pulses on Symmetry and Selective Hydrogen Bond Breaking Zeitschrift Fur Physikalische Chemie. 217: 1577-1596. DOI: 10.1524/Zpch.217.12.1577.20472 |
0.592 |
|
| 2003 |
Kröner D, González L. Enantioselective separation of axial chiral olefins by laser pulses using coupled torsion and pyramidalization motions Phys. Chem. Chem. Phys.. 5: 3933-3942. DOI: 10.1039/B303891B |
0.391 |
|
| 2003 |
Full J, Daniel C, González L. Ultrafast non-adiabatic laser-induced photodissociation dynamics of CpMn(CO)3. An ab initio quantum chemical and dynamical study Physical Chemistry Chemical Physics. 5: 87-96. DOI: 10.1039/B207765E |
0.45 |
|
| 2003 |
Kröner D, Shibl MF, González L. Asymmetric laser excitation in chiral molecules: quantum simulations for a proposed experiment Chemical Physics Letters. 372: 242-248. DOI: 10.1016/S0009-2614(03)00407-X |
0.378 |
|
| 2003 |
Ambrosek D, Oppel M, González L, May V. Theory of ultrafast non-resonant multi-photon transitions: Basics and application to CpMn(CO)3 Chemical Physics Letters. 380: 536-541. DOI: 10.1016/J.Cplett.2003.09.041 |
0.706 |
|
| 2002 |
Hoki K, González L, Fujimura Y. Control of molecular handedness using pump-dump laser pulses The Journal of Chemical Physics. 116: 2433-2438. DOI: 10.1063/1.1432996 |
0.329 |
|
| 2002 |
Rozgonyi T, González L. Photochemistry of CH2BrCl: An ab Initio and Dynamical Study The Journal of Physical Chemistry A. 106: 11150-11161. DOI: 10.1021/Jp026877X |
0.445 |
|
| 2001 |
González L, Kröner D, Solá IR. Separation of enantiomers by ultraviolet laser pulses in H2POSH: π pulses versus adiabatic transitions The Journal of Chemical Physics. 115: 2519-2529. DOI: 10.1063/1.1384871 |
0.337 |
|
| 2001 |
Full J, González L, Daniel C. A CASSCF/CASPT2 and TD-DFT Study of the Low-Lying Excited States of η5-CpMn(CO)3 The Journal of Physical Chemistry A. 105: 184-189. DOI: 10.1021/Jp002042F |
0.42 |
|
| 2001 |
Rozgonyi T, Feurer T, González L. A MS-CASPT2 study of the low-lying electronic excited states of CH2BrCl Chemical Physics Letters. 350: 155-164. DOI: 10.1016/S0009-2614(01)01273-8 |
0.399 |
|
| 2001 |
Leal A, Kröner D, González L. Isotopic effects on the control of molecular handedness of H2 POSH by ultrashort laser pulses The European Physical Journal D. 14: 185-190. DOI: 10.1007/S100530170216 |
0.324 |
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| 2000 |
Fujimura Y, González L, Hoki K, Kröner D, Manz J, Ohtsuki Y. From a Racemate to a Pure Enantiomer by Laser Pulses: Quantum Model Simulations for H(2)POSH This work was supported by the DFG (project Ma 515/18-1) and the JSPS. Angewandte Chemie (International Ed. in English). 39: 4586-4588. PMID 11169678 DOI: 10.1002/1521-3773(20001215)39:24<4586::Aid-Anie4586>3.0.Co;2-H |
0.524 |
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| 2000 |
González L, Hoki K, Kröner D, Leal AS, Manz J, Ohtsuki Y. Selective preparation of enantiomers by laser pulses: From optimal control to specific pump and dump transitions Journal of Chemical Physics. 113: 11134-11142. DOI: 10.1063/1.1310595 |
0.592 |
|
| 2000 |
Wilsey S, González L, Robb MA, Houk KN. Ground- and excited-state surfaces for the [2+2]-photocycloaddition of α,β-enones to alkenes Journal of the American Chemical Society. 122: 5866-5876. DOI: 10.1021/Ja0006595 |
0.48 |
|
| 1999 |
Doslić N, Sundermann K, González L, Mó O, Giraud-Girard J, Kühn O. Ultrafast photoinduced dissipative hydrogen switching dynamics in thioacetylacetone Physical Chemistry Chemical Physics. 1: 1249-1257. DOI: 10.1039/A808452A |
0.358 |
|
| 1999 |
Fujimura Y, González L, Hoki K, Manz J, Ohtsuki Y. Selective preparation of enantiomers by laser pulses: quantum model simulation for H2POSH Chemical Physics Letters. 306: 1-8. DOI: 10.1016/S0009-2614(99)00440-6 |
0.391 |
|
| 1998 |
González L, Mó O, Yáñez M, Elguero J. Very strong hydrogen bonds in neutral molecules: The phosphinic acid dimers The Journal of Chemical Physics. 109: 2685-2693. DOI: 10.1063/1.476868 |
0.306 |
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