 | Dr. Diksha University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria diksha.diksha@univie.ac.at |
| Publications |
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics (submitted), (2025) 190. F. Plasser, H. Lischka, R. Shepard, P. Szalay, R. Pitzer, R. Alves, A. Aquino, J. Autschbach, M. Barbatti, J. Carvalho, J. Chagas, L. González, A. Hansen, B. Jayee, M. Kertesz, F. Machado, S. Matsika, S. do Monte, S. MUKHERJEE, D. Nachtigallova, R. Nieman, V. Oliveira, M. Oppel, C. Parish, J. Pittner, L. Fonseca dos Santos, A. Scrinzi, M. Sit, R. Spada, M. Thodika, A. Vazquez-Mayagoitia, D. Valente, E. Ventura, J. Westermayr, A. Zaichenko, Z. Zhang COLUMBUS — an Efficient and General Program Package for Ground and Excited State Computations Including Spin-Orbit Couplings and Dynamics (submitted), (2025) 189. G. Iannelli, P. Spieß, R. Meyrelles, D. Kaiser, L. González, N. Maulide 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 Angew. Chem., (accepted), (2025), DOI: 10.1002/anie.202423393 187. D. Farkhutdinova, S. Polonius, P. Karrer, S. Mai, L. González Parametrization of Linear Vibronic Coupling Models for Degenerate Electronic States J. Phys. Chem. A , , (2025), DOI: 10.1021/acs.jpca.4c07472 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 Chem. Sci. , , (2025), DOI: 10.1039/D4SC06949H 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. B 29, 2105–2114, (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 Nature Commun. 16, 2074, (2025), DOI: 10.1038/s41467-025-57083-3 183. 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. Soc. 141, 18437-18443, (2019), DOI: 10.1021/jacs.9b06956 117. R. González-Alemán*, D. Hernández-Castillo, J. Caballero*, L. A. Montero-Cabrera Quality Threshold Clustering of Molecular Dynamics: A Word of Caution J. Chem. Inf. Model. 2020, 60, 2, 467-472, (2019), DOI: 10.1021/acs.jcim.9b00558 Cover Image: A Domino 10-Step Total Synthesis of FR252921 and Its Analogues, Complex Macrocyclic Immunosuppressants J. Am. Chem. Soc. 141, 13772-13777, (2019), DOI: 10.1021/jacs.9b07185 115. S. Ye, A. P. Brown, A. C. Stammers, N. H. Thomson, J. Wen, L. Roach, R. J. Bushby, P. L. Coletta, K. Critchley, S. D. Connell, A. F. Markham, R. Brydson, S. D. Evans Sub-Nanometer Thick Gold Nanosheets as Highly-efficient Catalysts Adv. Sci. 6, 1900911, (2019), DOI: 10.1002/advs.201900911 114. D. Avagliano, P. A. Sánchez-Murcia, L. González Directional and Regioselective Hole Injection of Spiropyran Photoswitches Intercalated in A/T-duplex DNA Phys. Chem. Chem. Phys. 21, 17971-17977, (2019), DOI: 10.1039/C9CP03398J 113. I. F. Galván, M. Vacher, A. Alavi, C. Angeli, J. Autschbach, J. J. Bao, S. I. Bokarev, N. A. Bogdanov, R. K. Carlson, L. F. Chibotaru, J. Creutzberg, N. Dattani, M. G. Delcey, S. Dong, A. Dreuw, L. Freitag, L. M. Frutos, L. Gagliardi, F. Gendron, A. Giussani, L. González, G. Grell, M. Guo, C. E. Hoyer, M. Johansson, S. Keller, S. Knecht, G. Kovačević, E. Källman, G. Li Manni, M. Lundberg, Y. Ma, S. Mai, J. P. Malhado, P. Å. Malmqvist, P. Marquetand, S. A. Mewes, J. Norell, M. Olivucci, M. Oppel, Q. M. Phung, K. Pierloot, F. Plasser, M. Reiher, A. M. Sand, I. Schapiro, P. Sharma, C. J. Stein, L. K. Sørensen, D. G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, O. Weser, T. A. Wesolowski, P.-O. Widmark, S. Wouters, A. Zech, J. P. Zobel, R. Lindh OpenMolcas: From Source Code to Insight J. Chem. Theory Comput. 15, 5925-5964, (2019), DOI: 10.1021/acs.jctc.9b00532 I. F. Galván, M. Vacher, A. Alavi, C. Angeli, J. Autschbach, J. J. Bao, S. I. Bokarev, N. A. Bogdanov, R. K. Carlson, L. F. Chibotaru, J. Creutzberg, N. Dattani, M. G. Delcey, S. Dong, A. Dreuw, L. Freitag, L. M. Frutos, L. Gagliardi, F. Gendron, A. Giussani, L. González, G. Grell, M. Guo, C. E. Hoyer, M. Johansson, S. Keller, S. Knecht, G. Kovačević, E. Källman, G. Li Manni, M. Lundberg, Y. Ma, S. Mai, J. P. Malhado, P. Å. Malmqvist, P. Marquetand, S. A. Mewes, J. Norell, M. Olivucci, M. Oppel, Q. M. Phung, K. Pierloot, F. Plasser, M. Reiher, A. M. Sand, I. Schapiro, P. Sharma, C. J. Stein, L. K. Sørensen, D. G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, O. Weser, P.-O. Widmark, S. Wouters, J. P. Zobel, R. Lindh Bulk Inclusions of Double Pyridazine Molecular Rotors in Hexagonal Tris(o-phenylene)-cyclotriphosphazene J. Org. Chem. 84, 8449-8467, (2019), DOI: 10.1021/acs.joc.9b00553 111. L. D. M. Peters, J. Dietschreit*, J. Kussmann, C. 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. Phys. 21, 8614-8618, (2019), DOI: 10.1039/C8CP07508E Cover Image: Photocatalytic Reverse Semi-Combustion Driven by Ionic Liquids ChemSusChem 12, 1011-1016, (2019), DOI: 10.1002/cssc.201802974 106. C. B. da Silva, E. Sangiogo Gil*, F. da Silveira Santos, A. M. Morás, L. Steffens, P. F. B. Gonçalves, D. J. Moura, D. S. Lüdtke, F. S. Rodembusch Proton-Transfer-Based Azides with Fluorescence Off–On Response for Detection of Hydrogen Sulfide: An Experimental, Theoretical, and Bioimaging Study J. Org. Chem. 83, 15210–15224, (2019), DOI: 10.1021/acs.joc.8b02489 105. M. De Vetta, O. Baig, D. Steen, J. J. Nogueira, L. González Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States Molecules 23, 2932, (2018), DOI: 10.3390/molecules23112932 104. B. DeHaven, D. Goodlett, A. Sindt, N. Noll, M. De Vetta, M. Smith, C. Martin, L. González, L. Shimizu Enhancing the Stability of Photogenerated Benzophenone Triplet Radical Pairs Through Supramolecular Assembly J. Am. Chem. Soc. 140, 13064-13070, (2018), DOI: 10.1021/jacs.8b08501 103. L. L. Baldassari, A. C. Mantovani, S. Senoner, B. Maryasin, N. Maulide, D. S. Lüdtke Redox-Neutral Synthesis of Selenoesters by Oxyarylation of Selenoalkynes under Mild Conditions Org. Lett. 20, 5881-5885, (2018), DOI: 10.1021/acs.orglett.8b02544 102. A. Huijser, Q. Pan, D. van Duinen, M. Laursen, A. El Nahhas, P. Chabera, L. Freitag, L. González, Q. Kong, X. Zhang, K. Haldrup, W. Browne, G. Smolentsev, J. Uhlig Shedding Light on the Nature of Photoinduced States Formed in a Hydrogen Generating Supramolecular RuPt Photocatalyst by Ultrafast Spectroscopy J. Phys. Chem. A 122, 6396-6406, (2018), DOI: 10.1021/acs.jpca.8b00916 101. R. Oost, J. D. Neuhaus, A. Misale, R. Meyrelles, L. F. Veiros, N. Maulide Catalyst-Dependent Selectivity in Sulfonium Ylide Cycloisomerization Reactions Chem. Sci. 9, 7091-7095, (2018), DOI: 10.1039/C8SC02815J 100. H. Lischka, D. Nachtigallová, A. J. A. Aquino, P. G. Szalay, F. Plasser, F. B. C. Machado, M. Barbatti Multireference approaches for excited states of molecules Chem. Rev. 118(15) , 7293-7361, (2018), DOI: 10.1021/acs.chemrev.8b00244 99. E. Pérez, P. A. Sánchez-Murcia, J. Jordaan, M. D. Blanco, J. M. Mancheño, F. Gago, J. Fernándes-Lucas Enzymatic synthesis of therapeutic nucleosides using a highly versatile purine nucleoside 2'-deoxyribosyltransferase from Trypanosoma brucei ChemCatChem 10, 4406-4416, (2018), DOI: 10.1002/cctc.201800775 98. L. Almagro, D. Hernández-Castillo, O. Ortiz, D. Alonso, A. Ruiz, J. Coro, M. Ángeles Herranz, D. Molero, R. Martínez-Álvarez, M. Suárez, N. Martín Steroid-Fullerene Hybrids from Epiandrosterone: Synthesis, Characterization and Theoretical Study Eur. J. Org. Chem. 2018, 4512-4522, (2018), DOI: 10.1002/ejoc.201800622 Cover Image: Unusual Mechanisms in Claisen Rearrangements: Ionic Fragmentation and Apparent Meta-Selective Arylation Chem. Sci. 9, 4124-4131, (2018), DOI: 10.1039/C7SC04736C 96. J. Wen, T. Uto, J. Chalupský, D. Casher, G. Raabe, J. Fleischhauer, T. Yanai, H. Tsuji, K. Komatsu, J. Michl Magnetic circular dichroism of an unaromatic planar [8]annulene J. Phys. Org. Chem. 31, e3854, (2018), DOI: 10.1002/poc.3854 95. P. Torres-Salas, V. Bernal, F. López-Gallego, J. Martínez-Crespo, P. A. Sánchez-Murcia, V. Barrera, R. Morales-Jiménez, A García-Sánchez, A. Mañas-Fernández, J. M. Seoane, M. Sagrera Polo, J. D. Miranda, J. Calvo, S. Huertas, J. L. Torres, A. Alcalde-Bascones, S. González-Barrera, F. Gago, A. Morreale, M. del Mar González-Barroso Engineering Erg10 thiolase from Saccharomyces cerevisiae as a synthetic toolkit for the production of branched-chain alcohols 8 , 1338-1348, (2018), DOI: 10.1021/acs.biochem.7b01186 94. A. Pinto, D. Kaiser, B. Maryasin, G. di Mauro, L. González, N. Maulide Hydrative Aminoxylation of Ynamides: One Reaction, Two Mechanisms Chem. Eur. J. 24, 2515-2519, (2018), DOI: 10.1002/chem.201706063 93. X.-A. Yuan, J. Wen, D. Zheng, J. Ma Simulations of Absorption Spectra of Conjugated Oligomers: Role of Planar Conformation and Aggregation in Condensed Phase Mol. Phys. 113, 910-926, (2017), DOI: 10.1080/00268976.2017.1402967 92. A. D. Powell, N. S. Dattani, R. F. K. Spada, F. B. C. Machado, H. Lischka, R. Dawes Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI J. Chem. Phys. 147, 094306, (2017), DOI: 10.1063/1.4990673 91. S. Larimian, C. Lemell, V. Stummer, J.-W. Geng, S. Roither, D. Kartashov, L. Zhang, M.-X. Wang, Q. Gong, L.-Y. Peng, S. Yoshida, J. Burgdörfer, A. Baltuška, M. Kitzler, X. Xie Localizing high-lying Rydberg wave packets with two-color laser fields Phys. Rev. A. 96, 021403(R), (2017), DOI: 10.1103/PhysRevA.96.021403 90. M. M. González, D. Hernández-Castillo, L. A. Montero-Cabrera, R. A. Miranda-Quintana Geometrical distortions and charge transfer in munchnöne regio-selectivity: A conceptual density functional study Int. J. Quantum Chem. 117, e25444, (2017), DOI: 10.1002/qua.25444 89. G. Di Mauro, B. Maryasin, D. Kaiser, S. Shaaban, L. González, N. Maulide Mechanistic Pathways in Amide Activation: Flexible Synthesis of Oxazoles and Imidazoles Org. Lett. 19, 3815-3818, (2017), DOI: 10.1021/acs.orglett.7b01678 88. P. Kautny, F. Glöcklhofer, T. Kader, J.-M. Mewes, B. Stoeger, J. Fröhlich, D. Lumpi, F. Plasser Charge transfer states in triazole linked donor-acceptor materials: strong effects of chemical modifications and solvation Phys. Chem. Chem. Phys. 19, 18055-18067, (2017), DOI: 10.1039/C7CP01664F 87. R. A. Miranda-Quintana, M. M. González, D. Hernández-Castillo, L. A. Montero-Cabrera, P. W. Ayers, C. Morell Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study J. Mol. Model. 23, 236, (2017), DOI: 10.1007/s00894-017-3382-0 86. A. Das, T. Müller, F. Plasser, D. B. Krisiloff, E. A. Carter, H. Lischka Local electron correlation treatment in extended multireference calculations: effect of acceptor-donor substituents on the biradical character of the polycyclic aromatic hydrocarbon heptazethrene J. Chem. Theory Comput. 13, 2612-2622, (2017), DOI: 10.1021/acs.jctc.7b00156 85. H. Pasalic, A. J. A. Aquino, D. Tunega, G. Haberhauer, M. H. Gerzabek, H. Lischka Cation-π interactions in competition with cation microhydration: A theoretical study of alkali metal cation-pyrene complexes J. Mol. Model. 23, 131, (2017), DOI: 10.1007/s00894-017-3302-3 84. C. Wiebeler, F. Plasser, G. J. Hedley, A. Ruseckas, I. D. W. Samuel, S. Schumacher Ultrafast electronic energy transfer in an orthogonal molecular dyad J. Phys. Chem. Lett. 8, 1086-1092, (2017), DOI: 10.1021/acs.jpclett.7b00089 83. J. Czapla-Masztafiak, J. J. Nogueira, E.Lipiec, W. Kwiatek, B. Wood, G. Deacon, Y. Kayser, D. Abreu Fernandes, M. Pavliuk, J. Szlachetko, L. González, J. Sá Direct Determination of Metal Complexes Interaction with DNA by Atomic Telemetry and Multiscale Molecular Dynamics J. Phys. Chem. Lett. 8, 805-811, (2017), DOI: 10.1021/acs.jpclett.7b00070 Spotlight: An Asymmetric Redox Arylation: Chirality Transfer from Sulfur to Carbon via a Sulfonium [3,3]-Rearrangement Angew. Chem. Int. Ed. 56, 2212-2215, (2017), DOI: 10.1002/anie.201610105 D. Kaldre, B. Maryasin, D. Kaiser, O. Gajsek, L. González, N. Maulide Color fine tuning of optical materials through rational design ChemPhysChem 18, 549-563, (2017), DOI: 10.1002/cphc.201601204 80. X. Xie, S. Roither, D. Kartashov, L. Zhang, A. Baltuška, M. Kitzler Channel-resolved subcycle interferences of electron wave packets emitted from H2 in two-color laser fields High Power Laser Science and Engineering 4, e40, (2016), DOI: 10.1017/hpl.2016.40 79. J. Gutiérrez-Fernández, M. Saleh, M. Alcorlo, A. Gómez, D. Pantoja-Uceda, M. A. Treviño, F. Voß, S. Galán-Bartual, P. A. Sánchez-Murcia, F. Gago, M. Bruix, S. Hammerschmidt, J. A. Hermoso Modular architecture and unique recognition features in the modular CbpL contributing to pneumococcal pathogenesis Sci. Rep. 6, 38094, (2016), DOI: 10.1038/srep38094 78. J. Dietschreit*, D. J. Diestler, E. Knapp Chemically Realistic Tetrahedral Lattice Models for Polymer Chains: Application to Polyethylene Oxide. J. Chem. Theory Comput. 12, 2388–2400, (2016), DOI: 10.1021/acs.jctc.6b00144 77. F. Filace, P. A. Sánchez-Murcia, D. Sucunza, A. Pérez-Redondo, J. Álvarez-Builla,J.; F. Gago, C. Burgos Silyl assistance in the intramolecular addition of pyridyl radicals onto pyridines and quinolines Eur. J. Org. Chem. 10, 1891-1896, (2016), DOI: 10.1002/ejoc.201600170 76. B. Díez-Dacal, F. J. Sánchez-Gómez, P. A. Sánchez-Murcia, I. Milackova, T. Zimmerman, J. Ballekova, E. García-Martín, J. A. G. Agúndez, S. Gharbi, F. Gago, M. Stefek, D. Pérez-Sala Molecular interactions and implications of aldose reductase inhibition by PGA1 and clinically used prostaglandins Mol. Pharmacol. 89, 42-52, (2016), DOI: 10.1124/mol.115.100693 75. M. Marazzi, S. Mai, D. Roca-Sanjuán, M. Delcey, R. Lindh, L. González, A. Monari "Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface Hopping Dynamics" J. Phys. Chem. Lett. 7, 622-626, (2016), DOI: 10.1021/acs.jpclett.5b02792 74. F. Plasser, B. Thomitzni, S. A. Bäppler, J Wenzel, D. R. Rehn, M. Wormit, A. Dreuw Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation J. Comput. Chem. 36, 1609-1620, (2015), DOI: 10.1002/jcc.23975 73. D. Kinzel, S. Zilberg, L. González Origin of the Regioselectivity in the Gas-Phase Aniline + CH3+ Electrophilic Aromatic Substitution ChemPhysChem 16, 2366-2374, (2015), DOI: 10.1002/cphc.201500256 72. B. Maryasin, M. Olbrich, D. Trauner, C. Ochsenfeld Calculated Nuclear Magnetic Resonance Spectra of Polytwistane and Related Hydrocarbon Nanorods J. Chem. Theory Comput. 11, 1020-1026, (2015), DOI: 10.1021/ct5011505 71. R. Obaid, D. Kinzel, M. Oppel, L. González Separating Nuclear Spin Isomers Using a Pump-Dump Laser Scheme Theor. Chem. Acc. 134, 46, (2015), DOI: 10.1007/s00214-015-1644-4 70. A. Ribeiro Santos, D. Escudero, L. González, G. Orellana Unravelling the Quenching Mechanisms of a Luminescent Ru(II) Probe for Cu(II) Chem. Asian J. 10, 622-629, (2015), DOI: 10.1002/asia.201403340 69. F. Plasser, A. J. A. Aquino, H. Lischka, D. 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. A 118, 10464-10473, (2014), DOI: 10.1021/jp504254a 65. J. Dietschreit*, D. J. Diestler, E. Knapp Models for Self-Avoiding Polymer Chains on the Tetrahedral Lattice Macromol. Theory Simul. 23, 452-463, (2014), DOI: 10.1002/mats.201400023 64. D. Ferro-Costas, A. M. Pendas, L. González, R. A. Mosquera Beyond the Molecular Orbital Conception of Electronically Excited States Through the Quantum Theory of Atoms in Molecules Phys. Chem. Chem. Phys. 16, 9249-9258, (2014), DOI: 10.1039/C4CP00431K 63. P. Kuhn, A. Gavriluta, G.E. Büchel, V.B. Arion, L. Freitag, L. González, G. Novitchi, J. Tommasino, E. Jeanneau, D. Luneau Mechanism Elucidation of the Cis-Trans Isomerization of an Azole Journal of Biological Inorganic Chemistry 19, S612, (2014), DOI: 10.1007/s00775-014-1095-8 62. P. Marquetand, T. Weinacht, T. Rozgonyi, J. González-Vázquez, D. Geissler, L. González "Vibrational and Electronic Wavepackets Driven by Strong Field Multiphoton Ionization" in S. H. Lin, A. A. Villaeys, Y. Fujimura (Eds): Advances in Multiphoton Processes and Spectroscopy (AMPS), Vol. 21 World Scientific 21, 1-54, (2014), DOI: 10.1142/8851 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 |