 | Dr. Diksha University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria diksha.diksha@univie.ac.at |
| Publications |
Diastereoselective Umpolung Cyclisation of Ketones Promoted by Hypervalent Iodine (submitted), (2025) 188. N. Sinambela, R. Jacobi, D. Sorsche, L. González, A. Pannwitz Photoinduced Electron Transfer Across Phospholipid Bilayers in Anaerobic and Aerobic Atmospheres (submitted), (2025) 187. D. Farkhutdinova, S. Polonius, P. Karrer, S. Mai, L. González On the Parametrization of Linear Vibronic Coupling Models for Degenerate Electronic States (submitted), (2025) 186. 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), (2025) 185. S. Tippner, D. Hernández-Castillo, F. H. Schacher, L. González All-Atom Molecular Dynamics Simulations of Grafted Poly(N,N-dimethylaminoethyl Methacrylate) Brushes J. Phys. Chem. , , (2025), DOI: 10.1021/acs.jpcb.4c07928 184. T. Jahnke, S. Mai, S. Bhattacharyya, K. Chen, R. Boll, M. E. Castellani, S. Dold, A. Duley, U. Frühling, A. E. Green, M. Ilchen, R. Ingle, G. Kastirke, H. Van Sa Lam, F. Lever, D. Mayer, T. Mazza, T. Mullins, Y. Ovcharenko, B. Senfftleben, F. Trinter, A. Tul Noor, S. Usenko, A. S. Venkatachalam, A. Rudenko, D. Rolles, M. Meyer, H. Ibrahim, M. Gühr X-ray Coulomb Explosion Imaging Reveals Role of Molecular Structure in Internal Conversion (submitted), (2024) 183. M. Lemmerer, V. Tona, D. Just, M. Vavrík, B. Maryasin, G. Di Mauro, A. B. zur Bonsen, D. Kaiser, N. Maulide Iodide Anion Enables a Reductive Cross-electrophile Coupling for Preparing Tertiary Amines Angew. Chem. Int. Ed., (in press), (2024), DOI: 10.1002/anie.202409688 182. E. Sangiogo Gil, A. Giustini, D. Accomasso, G. Granucci Excitonic Approach for Nonadiabatic Dynamics: Extending Beyond the Frenkel Exciton Model J. Chem. Theory Comput. 20, 8437–8449, (2024), DOI: 10.1021/acs.jctc.4c00886 E. Sangiogo Gil, A. Giustini, D. Accomasso, G. Granucci Exact Factorization of the Photon-Electron-Nuclear Wavefunction: Formulation and Coupled-Trajectory Dynamics J. Chem. Phys. 161, 084112, (2024), DOI: 10.1063/5.0224779 E. Sangiogo Gil, D. Lauvergnat, F. Agostini Unimolecular Net Heterolysis of Symmetric and Homopolar σ-bonds Nature 632, 550–556, (2024), DOI: 10.1038/s41586-024-07622-7 179. 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
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 177. 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 176. J. Franz, M. Oelschlegel, J. P. Zobel, S. Hua, J. Borter, L. Schmid, G. Morselli, O. Wenger, D. Schwarzer, F. Meyer, L. González Bifurcation of Excited-state Population leads to anti-Kasha Luminescence in a Disulfide-decorated Organometallic Rhenium Photosensitizer J. Am. Chem. Soc. 146, 11272–11288, (2024), DOI: 10.1021/jacs.4c00548 J. Franz, M. Oelschlegel, J. P. Zobel, S. Hua, J. Borter, L. Schmid, G. Morselli, O. Wenger, D. Schwarzer, F. Meyer, L. González Guidelines to Calculate Non-radiative Deactivation Mechanisms of Ruthenium tris(bipyridine) Derivatives Coord. Chem. Rev. 510, 215819, (2024), DOI: 10.1016/j.ccr.2024.215819 D. Hernández-Castillo, I. Eder, L. González Unraveling the Catalytic Mechanism of β-Cyclodextrin in the Vitamin D Formation J. Chem. Inf. Model. 64, 3865-3873, (2024), DOI: 10.1021/acs.jcim.3c02049 173. F. Calcagno, B. Maryasin, M. Garavelli, D. Avagliano, I. Rivalta Modeling Solvent Effects and Convergence of 31P-NMR Shielding Calculations with COBRAMM J. Comput. Chem. 45, 1562-1575, (2024), DOI: 10.1002/jcc.27338 172. P. Spiess, J. Brześkiewicz, R. Meyrelles, D. Just, N. Maulide Deprotective Functionalization: a Direct Conversion of Nms-Amides to Carboxamides Using Carboxylic Acids Angew. Chem. Int. Ed. , e202318304, (2024), DOI: 10.1002/anie.202318304 171. 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 Cover Image: D. Hernández-Castillo, R. E. P. Nau, M. Schmid, S. Tschierlei, S. Rau, L. González Adsorption of 4-(N,N-Dimethylamino)-4’-nitrostilbene on an Amorphous Silica Glass Surface J. Phys. Chem. C 127, 22964-22974, (2023), DOI: 10.1021/acs.jpcc.3c05552 169. 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 168. J. Dietschreit*, J. D. Diestler, R. Gómez-Bombarelli Entropy and Energy Profiles of Chemical Reactions J. Chem. Theory Comput. 19, 5369-5379, (2023), DOI: 10.1021/acs.jctc.3c00448 167. D. Vörös, S. Mai Role of Ultrafast Internal Conversion and Intersystem Crossing in the Nonadiabatic Relaxation Dynamics of ortho-Nitrobenzaldehyde J. Phys. Chem. A , , (2023), DOI: 10.1021/acs.jpca.3c02899 166. P. Spieß, A. Sirvent, I. Tiefenbrunner, J. Sargueil, A. J. Fernandes, A. Arroyo-Bondía, R. Meyrelles, D. Just, A. Prado-Roller, S. Shaaban, D. Kaiser, N. Maulide Nms-sulfonamide: a New Amine Protecting Group enables Unique Stability and Selectivity Chem. Eur. J. 29, e202301312, (2023), DOI: 10.1002/chem.202301312 165. 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 Excited State of Ortho-Nitrobenzaldehyde as a Challenging Case for Single- and Multi-Reference Electronic Structure Theory J. Comput. Chem. 44, 1381-1394, (2023), DOI: 10.1002/jcc.27093 163. J. E. Alfonso-Ramos, R. Van Lommel, D. Hernández-Castillo, F. De Proft, R. Gonzáles-Alemán, E. V. Van der Eycken, G. M. Ojeda-Carralero Origins of the Reactivity in 1,3-Dipolar Cycloadditions of Acyl Isocyanide Ylides Eur. J. Org. Chem. 26, e202201028, (2023), DOI: 10.1002/ejoc.202201028 162. N. Sinambela, R. Jacobi, D. Hernández-Castillo, E. Hofmeister, N. Hagmeyer, B. Dietzek-Ivanšić, L. González, A. Pannwitz Alignment and Photooxidation Dynamics of a Perylene Diimide Chromophore in Lipid Bilayers Mol. Syst. Des. Eng. 8, 842-852 , (2023), DOI: 10.1039/D2ME00243D 161. 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 160. K. Cseh, H. Geisler, K. Stanojkovska, J. Westermayr, P. Brunmayr, D. Wenisch, N. Gajic, M. Hejl, M. Schaier, G. Koellensperger, M. Jakupec, P. Marquetand, W. Kandioller Arene Variation of Highly Cytotoxic Tridentate Naphthoquinone-Based Ruthenium (II) Complexes and In-Depth In Vitro Studies Pharmaceutics 14, 2466, (2022), DOI: 10.3390/pharmaceutics14112466 159. 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 158. J. Dietschreit*, D. J. Diestler, A. Hulm, C. Ochsenfeld, R. Gómez-Bombarelli From Free-Energy Profiles to Activation Free Energies J. Chem. Phys. 157, 084113, (2022), DOI: 10.1063/5.0102075 157. 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 156. 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 155. M. Feng, I. Mosiagin, D. Kaiser, B. Maryasin, N. Maulide Deployment of Sulfinimines in Charge-Accelerated Sulfonium Rearrangement Enables a Surrogate Asymmetric Mannich Reaction J. Am. Chem. Soc. 144, 13044–13049, (2022), DOI: 10.1021/jacs.2c05368 154. 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 153. 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 152. 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 151. D. Avagliano, E. Lorini, L. González Sampling Effects in QM/MM Trajectory Surface Hopping Nonadiabatic Dynamics Phil. Trans. R. Soc. A 380, 20200381, (2022), DOI: 10.1098/rsta.2020.0381 150. J. Dietschreit*, D. J. Diestler, C. Ochsenfeld How to Obtain Reaction Free Energies from Eree-energy Profiles J. Chem. Phys. 156, 114105, (2022), DOI: 10.1063/5.0083423 149. E. D. Larsson, J. P. Zobel, V. Veryazov Benchmarking ANO-R Basis Set for Multiconfigurational Calculations Electron. Struct. 4, 014009, (2022), DOI: 10.1088/2516-1075/ac54c4 148. J. Fletcher-Charles, R. Ferreira, M. Abraham, D. Romito, M. Oppel, L. González, D. Bonifazi Oxygen-Doped PAH Electrochromes: Difurano, Dipyrano and Furano-Pyrano Containing Naphthalene-Cored Molecules Eur. J. Org. Chem. 2022, e202101166, (2022), DOI: 10.1002/ejoc.202101166 J. Fletcher-Charles, R. Ferreira, M. Abraham, D. Romito, M. Oppel, L. González, D. Bonifazi
BitQT: A Graph-Based Approach to the Quality Threshold Clustering of Molecular Dynamics J. Bioinform., (accepted), (2021), DOI: 10.1093/bioinformatics/btab595 146. S. Amthor, D. Hernández-Castillo, B. Maryasin, P. Seeber, A. K. Mengele, S. Gräfe, L. González, S. Rau Strong Ligand Stabilization Based on π–Extension in a Series of Ruthenium Terpyridine Water Oxidation Catalyst Chem. Eur. J. 27, 16871-16878, (2021), DOI: 10.1002/chem.202102905 Cover Image: Activation by Oxidation and Ligand Exchange in a Molecular Manganese Vanadium Oxide Water Oxidation Catalyst Chem. Sci. 12, 12918-12927, (2021), DOI: 10.1039/D1SC03239A G. Cardenas, I. Trentin, L. Schwiedrzik, D. Hernández-Castillo, G. A. Lowe, J. Kund, C. Kranz, S. Klinger, R. Stach, B. Mizaikoff, P. Marquetand, J. Nogueira, C. Streb, L. González, Cover Image: A Ruthenium(II) Water Oxidation Catalyst Containing a pH Responsive Ligand Framework Inorg. Chem. 60, 13299-13308, (2021), DOI: 10.1021/acs.inorgchem.1c01646 143. D. Avagliano, M. Bonfanti, M. Garavelli, L. González QM/MM Nonadiabatic Dynamics: The SHARC/COBRAMM Approach J. Chem. Theory Comput 17, 4639-4647, (2021), DOI: 10.1021/acs.jctc.1c00318 Cover Image: Tridentate 3-Substituted Naphthoquinone Ruthenium Arene Complexes: Synthesis, Characterization, Aqueous Behavior, and Theoretical and Biological Studies Inorg. Chem. 60, 9805–9819, (2021), DOI: 10.1021/acs.inorgchem.1c01083 141. M. Castellani, D. Avagliano, J. Verlet Ultrafast Dynamics of the Isolated Adenosine-5‘-triphosphate Dianion Probed By Time-Resolved Photoelectron Imaging J. Phys. Chem. A 125, 3646-3652, (2021), DOI: 10.1021/acs.jpca.1c01646 140. 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 139. 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 138. 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 137. L. Baldassari, A. Mantovani, M. Jardim, B. Maryasin, D. Lüdtke Meyer-Schuster-type Rearrangement for the Synthesis of α-Selanyl-α,β-Unsaturated Thioesters Chem. Commun. 57, 117-120, (2021), DOI: 10.1039/D0CC07019J 136. L. Mao, Y. Hu, Q. Tu, W.-L. Jiang, X.-L. Zhao, W. Wang, D. Yuan, J. Wen, X. Shi N-Heteroatom Bridged Pillar[n]arenes (submitted), (2020) 135. D. Guzu, T. Hoffmann-Ostenhof, A. Laptev On a class of sharp multiplicative Hardy inequalities Algebra i Analiz 32, 180-190, (2020) 134. D. Avagliano, S. Tkaczyk, P. Sánchez-Murcia, L. González Enhanced Rigidity Changes Ultraviolet Absorption: Effect of a Merocyanine Binder on GQuadruplex Photophysics J. Phys. Chem. Lett. 11, 10212-10218, (2020), DOI: 10.1021/acs.jpclett.0c03070 133. L. Mao, Y. Hu, Q. Tu, W. Jiang, X. Zhao, W. Wang, D. Yuan, J. Wen, X. Shi Highly efficient synthesis of non-planar macrocycles possessing intriguing self-assembling behaviors and ethene/ethyne capture properties Nat. Commun. 11, 5806, (2020), DOI: 10.1038/s41467-020-19677-x 132. 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 131. 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 130. 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 129. S. Vogler, J. Dietschreit*, L. D. M. Peters, C. Ochsenfeld Important Components for Accurate Hyperfine Coupling Constants: Electron Correlation, Dynamic Contributions, and Solvation Effects Mol. Phys. , e1772515, (2020), DOI: 10.1080/00268976.2020.1772515 128. 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 127. S. Mai, M. F. S. J. Menger, M. Marazzi, D. L. Stolba, A. Monari, L. González Competing Ultrafast Photoinduced Electron Transfer and Intersystem Crossing of [Re(CO)3(Dmp)(His124)(Trp122)]+ in Pseudomona aeruginosa azurin: A Nonadiabatic Dynamics Study Theor. Chem. Acc. 139, 65, (2020), DOI: 10.1007/s00214-020-2555-6 126. D. Alonso, D. Hernández-Castillo, L.E. Almagro, R. González-Alemán, D. Molero, M.Ángeles Herranz, E. Medina-Páez, J. Coro, R. Martínez-Álvarez, M. Suarez, N. Martín Diastereoselective Synthesis of Steroid-[60]Fullerene Hybrids and Theoretical Underpinning J. Org. Chem. 2020, 85, 2, 2426-2437, (2020), DOI: 10.1021/acs.joc.9b03121 125. P. Heim, S. Mai, B. Thaler, S. Cesnik, D. Avagliano, D. Bella-Velidou, W. Ernst, L. González, M. Koch Revealing Ultrafast Population Transfer between Nearly Degenerate Electronic States J. Phys. Chem. Lett. 11, 1443-1449, (2020), DOI: 10.1021/acs.jpclett.9b03462 Cover Image: Synthesis, Photophysical Characterization, CASSCF/CASPT2 Calculations and CT-DNA Interaction Study of Amino and Azido Benzazole Analogues J. Mol. Struct. 297, 111938, (2020), DOI: 10.1016/j.molliq.2019.111938 123. D. Gao, I. Trentin, L. Schwiedrzik, L. González, C. Streb The Reactivity and Stability of Polyoxometalate Water Oxidation Electrocatalysts Molecules 25, 157, (2020), DOI: 10.3390/molecules25010157 122. B. von der Esch, J. Dietschreit*, L. D. M. Peters, C. Ochsenfeld Finding Reactive Configurations: A Machine Learning Approach for Estimating Energy Barriers Applied to Sirtuin 5 J. Chem. Theory Comput. 15, 6660-6667, (2019), DOI: 10.1021/acs.jctc.9b00876 121. A. Gigante, E. Sijbesma, P. A. Sánchez-Murcia, X. Hu, D. Bier, S. Bäcker, S. Knauer, F. Gago, C. Ottmann, C. Schmuck A Supramolecular Stabilizer of the 14-3-3ζ/ERα Protein-Protein Interaction with a Synergistic Mode of Action Angew. Chem. 132, 1-6, (2019), DOI: 10.1002/ange.201914517 120. D. P. Gavin, F. J. Reen, J. Rocha-Martin, I. Abreu-Castilla, D. F. Woods, A. M. Foley, P. A. Sánchez-Murcia, M. Schwarz, P. O'Neill, A. R. Maguire, F. O'Gara Genome mining and characterisation of a novel transaminase with remote stereoselectivity Sci Rep 9, 20285, (2019), DOI: 10.1038/s41598-019-56612-7 119. R. González-Alemán*, D. Hernández-Castillo, A. Rodríguez-Serradet, J. Caballero, E. W. Hernández-Rodríguez, L. Montero-Cabrera BitClust: Fast Geometrical Clustering of Long Molecular Dynamics Simulations J. Chem. Inf. Model. 2020, 60, 2, 444-448, (2019), DOI: 10.1021/acs.jcim.9b00828 118. C. Goncalves, M. Lemmerer, C. Teskey, P. Adler, D. Kaiser, B. Maryasin, L. González, N. Maulide Unified Approach to the Chemoselective α-Functionalization of Amides with Heteroatom Nucleophiles J. Am. Chem. 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Ochsenfeld Calculating Free Energies from the Vibrational Density of States Function: Validation and Critical Assessment J. Chem. Phys. 150, 194111, (2019), DOI: 10.1063/1.5079643 110. D. Maity, A. Gigante, P. A. Sánchez-Murcia, E. Sijbesma , M. Li, D. Bier, S. Mosel, S. Knauer, C. Ottmann, C. Schmuck Arginine mimetic appended peptide-based probes for flourescence turn-on detection of 14-3-3 proteins Org. Biomol. Chem. 17, 4359-4363, (2019), DOI: 10.1039/C9OB00620F 109. J. Dietschreit*, L. D. M. Peters, J. Kussmann, C. Ochsenfeld Identifying Free Energy Hot-Spots in Molecular Transformations J. Phys. Chem. 123, 2163–2170, (2019), DOI: 10.1021/acs.jpca.8b12309 108. D. Avagliano, P. A. Sánchez-Murcia, L. González DNA-Binding Mechanism of Spiropyran Photoswitches: the Role of Electrostatics Phys. Chem. Chem. 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Nachtigallová Electronic excitation processes in single-strand and double-strand DNA : A computational approach Topics in Current Chemistry 356, 1-37, (2015), DOI: 10.1007/128_2013_517 68. 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 67. 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 66. J. Y. Hong, S. K. Jeon, J. Kim, D. Devi, K. Chacon-Madrid, W. Lee, S. Koo, J. Wildeman, M. Sfeir, L. Peteanu, J. Wen, J. Ma The Effects of Side-Chain-Induced Disorder on the Emission Spectra and Quantum Yields of Oligothiophene Nano-Aggregates: A Combined Experimental and MD-TDDFT Study J. Phys. Chem. 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Fujimura (Eds): Advances in Multiphoton Processes and Spectroscopy (AMPS), Vol. 21 World Scientific 21, 1-54, (2014), DOI: 10.1142/8851 61. A. J. A. Aquino, D. Tunega, G. E. Schaumann, G. Haberhauer, M. H. Gerzabek, H. Lischka Proton transfer processes in polar regions of humic substances initiated by aqueous aluminum cation bridges: A computational study Geoderma 213, 115-123, (2014), DOI: 10.1016/j.geoderma.2013.08.001 60. R. Šolc, M. H. Gerzabek, H. Lischka, D. Tunega Radical sites in humic acids: a theoretical study on protocatechuic and gallic acids Comput. and Theoret. Chemistry 1032, 42-49, (2014), DOI: 10.1016/j.comptc.2014.01.015 59. M. A. Toro, P. A. Sánchez-Murcia, D. Moreno, M. Ruiz-Santaquiteria, J. F. Alzate, A. Negri, M. J. Camarasa, F. Gago, S. Velázquez, A. Jiménez-Ruiz Probing the dimerization interface of Leishmania infantum trypanothione reductase with site- directed mutagenesis and short peptides ChemBioChem 14, 1212-1217, (2013), DOI: 10.1002/cbic.201200744 58. 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 57. 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 56. 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 55. 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 54. 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 53. D. Lumpi, E. Horkel, F. Plasser, H. Lischka, J. Froehlich Synthesis, spectroscopy, and computational analysis of photoluminescent bis(aminophenyl)-substituted thiophene derivatives ChemPhysChem 14, 1016-1024, (2013), DOI: 10.1002/cphc.201201006 52. D. Nachtigallova, A. J. A. Aquino, S. Horn, H. Lischka The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study Photochem. Photobiol. Sci. 12, 1496 - 1508, (2013), DOI: 10.1039/c3pp50077b 51. 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 50. 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 49. 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 48. B. Schulze, D. Escudero, C. Friebe, R. Siebert, H. Görls, S. Sinn, M. Thomas, S. Mai, J. Popp, B. Dietzek, L. González, U. S. Schubert Ruthenium(II) Photosensitizers of Tridentate Click-Derived Cyclometalating Ligands: A Joint Experimental and Computational Study Chem. Eur. J. 18, 4010-4025, (2012), DOI: 10.1002/chem.201103451 47. 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 46. 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 45. 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 44. 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 43. 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 42. 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 41. 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 40. 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 39. 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 38. 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) 37. D. Tietze, S. Voigt, D. Mollenhauer, M. Tischler, D. Imhof, T. Gutmann, L. González, O. Ohlenschläger, H. Breitzke, M. Görlach, G. Buntkowsky Revealing the Position of the Substrate in Nickel Superoxide Dismutase: A Model Study Angew. Chem. Int. Ed. 50, 2946-2950, (2011), DOI: 10.1002/anie.201005027 D. Tietze, S. Voigt, D. Mollenhauer, M. Tischler, D. Imhof, T. Gutmann, L. González, O. Ohlenschläger, H. Breitzke, M. Görlach, G. Buntkowsky 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 35. A.J.A. Aquino, D. Tunega, G.E. Schaumann, G. Haberhauer, M.H. Gerzabek, H. Lischka The functionality of cation bridges for binding polar groups in soil aggregates Int. Jouranl of Quantum Chemistry 111, 1531-1542, (2011), DOI: 10.1002/qua.22693 34. S. Klepsch, A.J.A. Aquino, U. Haas, D. Tunega, G. Haberhauer, M.H. Gerzabek, H. Lischka Sorption of selected aromatic substances - application of kinetic concepts and quantum mechanical modeling Water Air Soil Pollut. 215, 449-464, (2011), DOI: 10.1007/s11270-010-0490-1 33. 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 32. 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 31. 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 30. 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 29. B. Happ, D. Escudero, M. D. Hager, C. Friebe, A. Winter, H. Görls, E. Altuntas, L. González, U. S. Schubert N-heterocyclic donor- and acceptor-type ligands based on a 2-(1H-[1,2,3]triazol-4-yl)pyridines and their ruthenium(II) complexes J. Org. Chem. 75, 4025-4038, (2010), DOI: 10.1021/jo100286r 28. 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 27. 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 26. 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 25. 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 24. 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 23. 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 22. 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 21. 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 20. 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 19. 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 18. 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 17. 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 16. 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 15. 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 14. 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 13. 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 12. 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 11. 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 10. P. Marquetand, S. Gräfe, D. Scheidel, V. Engel Local control of the quantum dynamics in multiple potential wells J. Chem. Phys. 124, 054325/1-7, (2006), DOI: 10.1063/1.2167066 9. 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 8. 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 7. 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 6. 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 5. 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 4. 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 3. 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 2. 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 1. 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 |