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D-Index & Metrics

Chemistry

D-Index
58
Citations
13307
World Ranking
10539
National Ranking
383

Overview

Mario Barbatti is affiliated with Aix-Marseille University in France and has contributed extensively to the fields of physics and chemistry. Their research spans various subfields including atomic and molecular physics and optics, materials chemistry, physical and theoretical chemistry, molecular biology, and spectroscopy.

The primary topics of Mario Barbatti's work encompass spectroscopy and quantum chemical studies, advanced chemical physics studies, photochemistry and electron transfer studies, machine learning in materials science, protein structure and dynamics, molecular spectroscopy and chirality, and molecular junctions and nanostructures.

Frequent co-authors collaborating with Mario Barbatti include Josene M. Toldo, Pavlo O. Dral, Max Pinheiro, Saikat Mukherjee, and Mariana T. do Casal.

Mario Barbatti has published in several scientific venues, with a prominent presence in Physical Chemistry Chemical Physics, the Journal of Chemical Theory and Computation, Zenodo (CERN European Organization for Nuclear Research), The Journal of Physical Chemistry A, and The Journal of Chemical Physics.

Representative recent publications include:

  • "Molecular excited states through a machine learning lens" (2021), Nature Reviews Chemistry
  • "Choosing the right molecular machine learning potential" (2021), Chemical Science
  • "Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles" (2022), Journal of Chemical Theory and Computation
  • "Machine Learning for Absorption Cross Sections" (2020), The Journal of Physical Chemistry A
  • "The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry" (2020), The Journal of Chemical Physics

Best Publications

  • Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics.

    Rachel Crespo-Otero;Mario Barbatti

  • 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;Maurizio Persico;Matthias Ruckenbauer

  • Newton-X: a surface-hopping program for nonadiabatic molecular dynamics

    Mario Barbatti;Matthias Ruckenbauer;Felix Plasser;Jiri Pittner

  • Nonadiabatic dynamics with trajectory surface hopping method

    Mario Barbatti

  • Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

    Mario Cesar Barbatti;Mario Cesar Barbatti;Adelia J. A. Aquino;Jaroslaw Szymczak;Dana Nachtigallova

  • Multireference Approaches for Excited States of Molecules.

    Hans Lischka;Hans Lischka;Hans Lischka;Dana Nachtigallová;Adélia J.A. Aquino;Adélia J.A. Aquino;Adélia J.A. Aquino;Péter G. Szalay

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

    Xing Gao;Shuming Bai;Daniele Fazzi;Thomas Niehaus

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

    Rachel Crespo-Otero;Mario Cesar Barbatti

  • The UV absorption of nucleobases: semi-classical ab initio spectra simulations

    Mario Barbatti;Adelia J. A. Aquino;Adelia J. A. Aquino;Hans Lischka;Hans Lischka

  • 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;Jiri Pittner;Mario Barbatti

  • Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study.

    Felix Plasser;Rachel Crespo-Otero;Marek Pederzoli;Jiri Pittner

  • Nonadiabatic Deactivation of 9H-Adenine: A Comprehensive Picture Based on Mixed Quantum−Classical Dynamics

    Mario Barbatti;Hans Lischka

  • Photochemistry of ethylene: a multireference configuration interaction investigation of the excited-state energy surfaces.

    M. Barbatti;J. Paier;H. Lischka

  • Ultrafast internal conversion pathway and mechanism in 2-(2'-hydroxyphenyl)benzothiazole: a case study for excited-state intramolecular proton transfer systems.

    Mario Barbatti;Adélia J. A. Aquino;Hans Lischka;Christian Schriever

  • Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine

    Mario Barbatti;Zhenggang Lan;Rachel Crespo-Otero;Jaroslaw J. Szymczak

  • Effects of different initial condition samplings on photodynamics and spectrum of pyrrole

    Mario Barbatti;Kakali Sen

  • Molecular excited states through a machine learning lens

    Pavlo O. Dral;Mario Barbatti

  • Choosing the right molecular machine learning potential

    Max Pinheiro;Fuchun Ge;Nicolas Ferré;Pavlo O. Dral

  • Nonadiabatic Excited-State Dynamics with Machine Learning.

    Pavlo O. Dral;Mario Barbatti;Walter Thiel

  • Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy

    Mario Barbatti;Jiří Pittner;Marek Pederzoli;Ute Werner

  • Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings

    Jiri Pittner;Hans Lischka;Mario Barbatti

Frequent Co-Authors

Hans Lischka
Hans Lischka Texas Tech University
Adelia J. A. Aquino
Adelia J. A. Aquino Texas Tech University
Walter Thiel
Walter Thiel Max Planck Society
Felix Plasser
Felix Plasser Loughborough University
Pavel Hobza
Pavel Hobza Czech Academy of Sciences
Thomas J. Müller
Thomas J. Müller Leibniz Association
Daniele Fazzi
Daniele Fazzi University of Cologne
Jiří Pittner
Jiří Pittner Czech Academy of Sciences
Adam P. Hitchcock
Adam P. Hitchcock McMaster University
Péter G. Szalay
Péter G. Szalay Eötvös Loránd University

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