دنبال کردن
Mario Barbatti
Mario Barbatti
Professor at Aix-Marseille University & Institut Universitaire de France
ایمیل تأیید شده در univ-amu.fr - صفحهٔ اصلی
عنوان
نقل شده توسط
نقل شده توسط
سال
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
661*2014
Recent advances and perspectives on nonadiabatic mixed quantum–classical dynamics‏
R Crespo-Otero, M Barbatti‏
Chemical reviews 118 (15), 7026-7068, 2018‏
6462018
Nonadiabatic dynamics with trajectory surface hopping method‏
M Barbatti‏
Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (4), 620-633, 2011‏
5542011
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
5522007
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
4802010
Multireference approaches for excited states of molecules‏
H Lischka, D Nachtigallova, AJA Aquino, PG Szalay, F Plasser, ...‏
Chemical reviews 118 (15), 7293-7361, 2018‏
4092018
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
3442014
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
3372017
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
2742010
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
2352008
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
2342014
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
2332012
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
2222004
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
2012009
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
1832016
Molecular excited states through a machine learning lens‏
PO Dral, M Barbatti‏
Nature Reviews Chemistry 5 (6), 388-405, 2021‏
1752021
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
Choosing the right molecular machine learning potential‏
M Pinheiro, F Ge, N Ferré, PO Dral, M Barbatti‏
Chemical Science 12 (43), 14396-14413, 2021‏
1502021
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
1422009
سیستم در حال حاضر قادر به انجام عملکرد نیست. بعداً دوباره امتحان کنید.
مقاله‌ها 1–20