Theo dõi
Mario Barbatti
Mario Barbatti
Professor at Aix-Marseille University & Institut Universitaire de France
Email được xác minh tại univ-amu.fr - Trang chủ
Tiêu đề
Trích dẫn bởi
Trích dẫn bởi
Năm
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
656*2014
Recent advances and perspectives on nonadiabatic mixed quantum–classical dynamics
R Crespo-Otero, M Barbatti
Chemical reviews 118 (15), 7026-7068, 2018
6482018
Nonadiabatic dynamics with trajectory surface hopping method
M Barbatti
Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (4), 620-633, 2011
5512011
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
5432007
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
4842010
Multireference approaches for excited states of molecules
H Lischka, D Nachtigallova, AJA Aquino, PG Szalay, F Plasser, ...
Chemical reviews 118 (15), 7293-7361, 2018
4122018
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
3382014
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
3362017
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
2722010
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
2382008
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
2342012
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
2322014
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
2202004
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
2032009
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
1822016
Molecular excited states through a machine learning lens
PO Dral, M Barbatti
Nature Reviews Chemistry 5 (6), 388-405, 2021
1762021
Choosing the right molecular machine learning potential
M Pinheiro, F Ge, N Ferré, PO Dral, M Barbatti
Chemical Science 12 (43), 14396-14413, 2021
1532021
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
1532010
Nonadiabatic excited-state dynamics with machine learning
PO Dral, M Barbatti, W Thiel
The journal of physical chemistry letters 9 (19), 5660-5663, 2018
1522018
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
1442009
Hệ thống không thể thực hiện thao tác ngay bây giờ. Hãy thử lại sau.
Bài viết 1–20