Researchclopedia

Research Researchers Institutions Topics Submit About

Command Palette

Search for a command to run...

Researchclopedia

Research Researchers Institutions About

© 2026 Researchclopedia. Powered by OpenAlex under CC0 license.

Mario Barbatti | Researchclopedia

Back to researchers

Mario Barbatti

Centre National de la Recherche Scientifique ORCID

385

Works

13,080

Citations

59

h-index

178

i10-index

Research Topics

Spectroscopy and Quantum Chemical Studies Advanced Chemical Physics Studies Photochemistry and Electron Transfer Studies

Affiliations

Université Claude Bernard Lyon 12001–2001

Universidade Federal do Rio de Janeiro1997–2012

Centre National de la Recherche Scientifique2001–2025

University of Vienna2004–2017

Max Planck Society2010–2014

Top Works

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

Rachel Crespo‐Otero,Mario Barbatti

2018729 citations

Machine Learning in Materials Science

DNA and Nucleic Acid Chemistry

The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems

Mario Barbatti,Giovanni Granucci,et al.

2006502 citations

Nonadiabatic dynamics with trajectory surface hopping method

2011498 citations

Newton‐<scp>X</scp>: a surface‐hopping program for nonadiabatic molecular dynamics

Mario Barbatti,Matthias Ruckenbauer,et al.

2013496 citations

Multireference Approaches for Excited States of Molecules

Hans Lischka,Dana Nachtigallová,et al.

2018473 citations

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

Mario Barbatti,Adélia J. A. Aquino,et al.

2010442 citations

Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods

Xing Gao,Shuming Bai,et al.

2016381 citations

Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran

Rachel Crespo‐Otero,Mario Barbatti

2012360 citations

Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer

Felix Plasser,Giovanni Granucci,et al.

2012238 citations