Mario Barbatti

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Hans LischkaProfessor of Chemistry, Texas Tech UniversityVerified email at ttu.edu
Adelia AquinoAssociate Professor of Practice at Texas Tech University, Lubbock, TXVerified email at ttu.edu
Felix PlasserLoughborough UniversityVerified email at lboro.ac.uk
Rachel Crespo-OteroAssociate Professor at University College LondonVerified email at qmul.ac.uk
Josene M. ToldoAssistant Professor (Maître de conférences)Verified email at ens-lyon.fr
Maurizio PersicoProfessor of Physical Chemistry - University of PisaVerified email at unipi.it
Mario VazdarAssistant Professor, University of Chemistry and Technology, Prague, Czech RepublicVerified email at vscht.cz
Dana NachtigallovaVerified email at uochb.cas.cz
Jaroslaw J SzymczakNon-affiliatedVerified email at rd.nestle.com
Pavlo O. DralProfessor, Xiamen UniversityVerified email at xmu.edu.cn
Shuming BaiInstitute of Chemistry, Chinese Academy of SciencesVerified email at iccas.ac.cn
Daniele Fazzicurrent: Università di Bologna, Dipartimento di Chimica "G. Ciamician" previous: Institut fürVerified email at unibo.it
Susanne UllrichUniversity of Georgia, Department of Physics and AstronomyVerified email at uga.edu
Nawee KungwanAssociate Professor, Department of Chemistry, Faculty of Science, Chiang Mai UniversityVerified email at cmu.ac.th
Antonio Carlos BorinAssistant Professor, Universidade de São Paulo, Instituto de QuimicaVerified email at iq.usp.br
Elizete VenturaUniversidade Federal da ParaíbaVerified email at quimica.ufpb.br
Thomas NiehausInstitut Lumière Matière, Université Claude Bernard Lyon 1Verified email at univ-lyon1.fr
Gao Xing (高星)Sun Yat-sen UniversityVerified email at mail.sysu.edu.cn
Itamar Borges Jr.Professor of Physical-Chemistry and Physics, Military Institute of Engineering (IME)Verified email at ime.eb.br
Fábris KossoskiCNRS researcherVerified email at irsamc.ups-tlse.fr

Mario Barbatti

Professor at Aix-Marseille University & Institut Universitaire de France

Verified email at univ-amu.fr - Homepage

Theoretical and Computational Chemistry Photodynamics Molecular excited states


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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	658*	2014
Recent advances and perspectives on nonadiabatic mixed quantum–classical dynamics R Crespo-Otero, M Barbatti Chemical reviews 118 (15), 7026-7068, 2018	640	2018
Nonadiabatic dynamics with trajectory surface hopping method M Barbatti Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (4), 620-633, 2011	552	2011
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	550	2007
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	479	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	408	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	343	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	335	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	272	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	235	2008
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	233	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	231	2012
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	221	2004
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	200	2009
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	181	2016
Molecular excited states through a machine learning lens PO Dral, M Barbatti Nature Reviews Chemistry 5 (6), 388-405, 2021	173	2021
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	152	2010
Nonadiabatic excited-state dynamics with machine learning PO Dral, M Barbatti, W Thiel The journal of physical chemistry letters 9 (19), 5660-5663, 2018	151	2018
Choosing the right molecular machine learning potential M Pinheiro, F Ge, N Ferré, PO Dral, M Barbatti Chemical Science 12 (43), 14396-14413, 2021	146	2021
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	141	2009

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