| Time‐dependent density functional theory M Huix‐Rotllant, N Ferré, M Barbatti Quantum Chemistry and Dynamics of Excited States: Methods and Applications …, 2020 | 1348 | 2020 |
| The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems M Barbatti, G Granucci, M Persico, M Ruckenbauer, M Vazdar, ... Journal of Photochemistry and Photobiology A: Chemistry 190 (2-3), 228-240, 2007 | 507 | 2007 |
| Newton‐X: a surface‐hopping program for nonadiabatic molecular dynamics M Barbatti, M Ruckenbauer, F Plasser, J Pittner, G Granucci, M Persico, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (1), 26-33, 2014 | 471 | 2014 |
| Recent advances and perspectives on nonadiabatic mixed quantum–classical dynamics R Crespo-Otero, M Barbatti Chemical reviews 118 (15), 7026-7068, 2018 | 462 | 2018 |
| Nonadiabatic dynamics with trajectory surface hopping method M Barbatti Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (4), 620-633, 2011 | 450 | 2011 |
| Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases M Barbatti, AJA Aquino, JJ Szymczak, D Nachtigallová, P Hobza, ... Proceedings of the National Academy of Sciences 107 (50), 21453-21458, 2010 | 415 | 2010 |
| Multireference approaches for excited states of molecules H Lischka, D Nachtigallova, AJA Aquino, PG Szalay, F Plasser, ... Chemical reviews 118 (15), 7293-7361, 2018 | 306 | 2018 |
| Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran R Crespo-Otero, M Barbatti Marco Antonio Chaer Nascimento: A Festschrift from Theoretical Chemistry …, 2014 | 272 | 2014 |
| Evaluation of spin-orbit couplings with linear-response time-dependent density functional methods X Gao, S Bai, D Fazzi, T Niehaus, M Barbatti, W Thiel Journal of chemical theory and computation 13 (2), 515-524, 2017 | 254 | 2017 |
| The UV absorption of nucleobases: semi-classical ab initio spectra simulations M Barbatti, AJA Aquino, H Lischka Physical Chemistry Chemical Physics 12 (19), 4959-4967, 2010 | 245 | 2010 |
| Nonadiabatic Deactivation of 9H-Adenine: A Comprehensive Picture Based on Mixed Quantum−Classical Dynamics M Barbatti, H Lischka Journal of the American Chemical Society 130 (21), 6831-6839, 2008 | 222 | 2008 |
| Photochemistry of ethylene: A multireference configuration interaction investigation of the excited-state energy surfaces M Barbatti, J Paier, H Lischka The Journal of chemical physics 121 (23), 11614-11624, 2004 | 205 | 2004 |
| Surface hopping dynamics with correlated single-reference methods: 9H-adenine as a case study F Plasser, R Crespo-Otero, M Pederzoli, J Pittner, H Lischka, M Barbatti Journal of chemical theory and computation 10 (4), 1395-1405, 2014 | 196 | 2014 |
| Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer F Plasser, G Granucci, J Pittner, M Barbatti, M Persico, H Lischka The Journal of chemical physics 137 (22), 2012 | 196 | 2012 |
| Ultrafast internal conversion pathway and mechanism in 2-(2′-hydroxyphenyl) benzothiazole: a case study for excited-state intramolecular proton transfer systems M Barbatti, AJA Aquino, H Lischka, C Schriever, S Lochbrunner, E Riedle Physical Chemistry Chemical Physics 11 (9), 1406-1415, 2009 | 189 | 2009 |
| Wiley Interdiscip M Barbatti, M Ruckenbauer, F Plasser, J Pittner, G Granucci, M Persico, ... Rev.: Comput. Mol. Sci 4 (1), 26-33, 2014 | 157 | 2014 |
| Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy M Barbatti, J Pittner, M Pederzoli, U Werner, R Mitrić, V Bonačić-Koutecký, ... Chemical Physics 375 (1), 26-34, 2010 | 143 | 2010 |
| Effects of different initial condition samplings on photodynamics and spectrum of pyrrole M Barbatti, K Sen International Journal of Quantum Chemistry 116 (10), 762-771, 2016 | 138 | 2016 |
| Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings J Pittner, H Lischka, M Barbatti Chemical Physics 356 (1-3), 147-152, 2009 | 125 | 2009 |
| Nonadiabatic excited-state dynamics with machine learning PO Dral, M Barbatti, W Thiel The journal of physical chemistry letters 9 (19), 5660-5663, 2018 | 122 | 2018 |
Hans LischkaProfessor of Chemistry, Texas Tech UniversityVerified email at ttu.edu
