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Mario Barbatti
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Time‐dependent density functional theory
M Huix‐Rotllant, N Ferré, M Barbatti
Quantum Chemistry and Dynamics of Excited States: Methods and Applications …, 2020
12682020
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
4662007
Nonadiabatic dynamics with trajectory surface hopping method
M Barbatti
Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (4), 620-633, 2011
3842011
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
3802010
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
3772014
Recent advances and perspectives on nonadiabatic mixed quantum–classical dynamics
R Crespo-Otero, M Barbatti
Chemical reviews 118 (15), 7026-7068, 2018
3282018
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
2282010
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, 89-102, 2014
2182014
Multireference approaches for excited states of molecules
H Lischka, D Nachtigallova, AJA Aquino, PG Szalay, F Plasser, ...
Chemical reviews 118 (15), 7293-7361, 2018
2102018
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
2102008
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
1932004
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
1802017
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
1792009
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
1742014
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), 22A514, 2012
1702012
Wiley Interdiscip
M Barbatti, M Ruckenbauer, F Plasser, J Pittner, G Granucci, M Persico, ...
Rev.: Comput. Mol. Sci 4 (1), 26, 2014
1442014
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
1372010
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
1142016
The nonadiabatic deactivation paths of pyrrole
M Barbatti, M Vazdar, AJA Aquino, M Eckert-Maksić, H Lischka
The Journal of chemical physics 125 (16), 164323, 2006
1142006
Structure–Function Relationships of High-Electron Mobility Naphthalene Diimide Copolymers Prepared Via Direct Arylation
A Luzio, D Fazzi, F Nübling, R Matsidik, A Straub, H Komber, E Giussani, ...
Chemistry of Materials 26 (21), 6233-6240, 2014
1132014
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