Mario Barbatti (M Barbatti)

Scopus Author ID ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2015-2024
Publications (10 Years): 76

Top Venues

Physical chemistry chemical physics : PCCP

Journal of chemical theory and computation

The journal of physical chemistry. A

The journal of physical chemistry letters

Aix-Marseille Université

Federal University of Rio de Janeiro (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Aix-Marseille Université Sep 01 2015

France

A*Midex Professorship Chair :: Institut de Chimie Radicalaire

Max-Planck-Institut für Kohlenforschung - Aug 31 2015

Germany

Group Leader

Education History

Federal University of Rio de Janeiro

Brazil

PHD :: Institute of Physics

Publications

Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Oleksandr Isaev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Júnior, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. Journal of chemical theory and computation (2024)
Anderson A Tomaz, Rafael S Mattos, Mario Barbatti
Gravitationally-induced wave function collapse time for molecules. Physical chemistry chemical physics : PCCP (2024)
Josene Maria Toldo, Rafael S Mattos, Max Pinheiro Júnior, Saikat Mukherjee, Mario Barbatti
Recommendations for Velocity Adjustment in Surface Hopping. Journal of chemical theory and computation 20 (2) (2024)
Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Oleksandr Isaev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Júnior, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. Journal of chemical theory and computation 20 (3) (2024)
Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Oleksandr Isaev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Júnior, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. Journal of chemical theory and computation (2024)
Shaoting Liu, Yuhsuan Lee, Lingfang Chen, Jingheng Deng, Tongmei Ma, Mario Barbatti, Shuming Bai
Unexpected longer T 1 lifetime of 6-sulfur guanine than 6-selenium guanine: the solvent effect of hydrogen bonds to brake the triplet decay. Physical chemistry chemical physics : PCCP (2024)
Anderson A Tomaz, Rafael S Mattos, Mario Barbatti
Gravitationally-induced wave function collapse time for molecules. Physical chemistry chemical physics : PCCP 26 (31) (2024)
Anderson A Tomaz, Rafael S Mattos, Mario Barbatti
Gravitationally-induced wave function collapse time for molecules. Physical chemistry chemical physics : PCCP 26 (31) (2024)
Lina Zhang, Sebastian V Pios, Mikołaj Martyka, Fuchun Ge, Yi-Fan Hou, Yuxinxin Chen, Lipeng Chen, Joanna Jankowska, Mario Barbatti, Pavlo O Dral
MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods. Journal of chemical theory and computation (2024)
Rafael S Mattos, Saikat Mukherjee, Mario Barbatti
Quantum Dynamics from Classical Trajectories. Journal of chemical theory and computation (2024)
Josene Maria Toldo, Rafael S Mattos, Max Pinheiro Júnior, Saikat Mukherjee, Mario Barbatti
Recommendations for Velocity Adjustment in Surface Hopping. Journal of chemical theory and computation (2024)
Shaoting Liu, Yuhsuan Lee, Lingfang Chen, Jingheng Deng, Tongmei Ma, Mario Barbatti, Shuming Bai
Unexpected longer T 1 lifetime of 6-sulfur guanine than 6-selenium guanine: the solvent effect of hydrogen bonds to brake the triplet decay. Physical chemistry chemical physics : PCCP 26 (18) (2024)
Lina Zhang, Sebastian V Pios, Mikołaj Martyka, Fuchun Ge, Yi-Fan Hou, Yuxinxin Chen, Lipeng Chen, Joanna Jankowska, Mario Barbatti, Pavlo O Dral
MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods. Journal of chemical theory and computation 20 (12) (2024)
Mariana Yoshinaga, Josene Maria Toldo, Willian R Rocha, Mario Barbatti
Photoisomerization pathways of trans -resveratrol. Physical chemistry chemical physics : PCCP (2024)
Anderson A Tomaz, Rafael S Mattos, Mario Barbatti
Gravitationally-induced wave function collapse time for molecules. Physical chemistry chemical physics : PCCP 26 (31) (2024)
Shaoting Liu, Yuhsuan Lee, Lingfang Chen, Jingheng Deng, Tongmei Ma, Mario Barbatti, Shuming Bai
Unexpected longer T 1 lifetime of 6-sulfur guanine than 6-selenium guanine: the solvent effect of hydrogen bonds to brake the triplet decay. Physical chemistry chemical physics : PCCP 26 (18) (2024)
Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Oleksandr Isaev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Júnior, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. Journal of chemical theory and computation 20 (3) (2024)
Shaoting Liu, Yuhsuan Lee, Lingfang Chen, Jingheng Deng, Tongmei Ma, Mario Barbatti, Shuming Bai
Unexpected longer T 1 lifetime of 6-sulfur guanine than 6-selenium guanine: the solvent effect of hydrogen bonds to brake the triplet decay. Physical chemistry chemical physics : PCCP 26 (18) (2024)
Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Oleksandr Isaev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Júnior, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. Journal of chemical theory and computation 20 (3) (2024)
Mariana T do Casal, Josene Maria Toldo, Mario Barbatti, Felix Plasser
Classification of doubly excited molecular electronic states. Chemical science 14 (15) (2023)
Josene Maria Toldo, Mariana T do Casal, Elizete Ventura, Silmar Andrade do Monte, Mario Barbatti
Surface hopping modeling of charge and energy transfer in active environments. Physical chemistry chemical physics : PCCP 25 (12) (2023)
Josene Maria Toldo, Mariana T do Casal, Elizete Ventura, Silmar Andrade do Monte, Mario Barbatti
Surface hopping modeling of charge and energy transfer in active environments. Physical chemistry chemical physics : PCCP (2023)
Josene Maria Toldo, Mariana T do Casal, Elizete Ventura, Silmar Andrade do Monte, Mario Barbatti
Surface hopping modeling of charge and energy transfer in active environments. Physical chemistry chemical physics : PCCP 25 (12) (2023)
Ritam Mansour, Josene Maria Toldo, Saikat Mukherjee, Max Pinheiro Júnior, Mario Barbatti
Temperature effects on the internal conversion of excited adenine and adenosine. Physical chemistry chemical physics : PCCP (2023)
Josene Maria Toldo, Mariana T do Casal, Elizete Ventura, Silmar Andrade do Monte, Mario Barbatti
Surface hopping modeling of charge and energy transfer in active environments. Physical chemistry chemical physics : PCCP 25 (12) (2023)
Josene Maria Toldo, Mariana T do Casal, Elizete Ventura, Silmar Andrade do Monte, Mario Barbatti
Surface hopping modeling of charge and energy transfer in active environments. Physical chemistry chemical physics : PCCP 25 (12) (2023)
Bruno Nunes Cabral Tenorio, Jacob Pedersen, Mario Barbatti, Piero Decleva, Sonia Coriani
Auger-Meitner and X-ray Absorption Spectra of Ethylene Cation: Insight into Conical Intersection Dynamics. The journal of physical chemistry. A (2023)
Jack Dalton, Josene Maria Toldo, Florent Allais, Mario Barbatti, Vasilios G Stavros
Understanding the Impact of Symmetrical Substitution on the Photodynamics of Sinapate Esters Using Gas-Phase Ultrafast Spectroscopy. The journal of physical chemistry letters (2023)
Bruno Nunes Cabral Tenorio, Jacob Pedersen, Mario Barbatti, Piero Decleva, Sonia Coriani
Auger-Meitner and X-ray Absorption Spectra of Ethylene Cation: Insight into Conical Intersection Dynamics. The journal of physical chemistry. A 128 (1) (2023)
Saikat Mukherjee, Max Pinheiro Júnior, Baptiste Demoulin, Mario Barbatti
Simulations of molecular photodynamics in long timescales. Philosophical transactions. Series A, Mathematical, physical, and engineering sciences 380 (2223) (2022)
Temitope T Abiola, Josene Maria Toldo, Mariana T do Casal, Amandine L Flourat, Benjamin Rioux, Jack M Woolley, Daniel Murdock, Florent Allais, Mario Barbatti, Vasilios G Stavros
Direct structural observation of ultrafast photoisomerization dynamics in sinapate esters. Communications chemistry 5 (1) (2022)
Elizete Ventura, Silmar Andrade do Monte, Mariana T do Casal, Max Pinheiro Júnior, Josene Maria Toldo, Mario Barbatti
Modeling the heating and cooling of a chromophore after photoexcitation. Physical chemistry chemical physics : PCCP 24 (16) (2022)
Ritam Mansour, Saikat Mukherjee, Max Pinheiro Júnior, Jennifer A Noble, Christophe Jouvet, Mario Barbatti
Pre-Dewar structure modulates protonated azaindole photodynamics. Physical chemistry chemical physics : PCCP 24 (20) (2022)
Daniel W Polak, Mariana T do Casal, Josene Maria Toldo, Xiantao Hu, Giordano Amoruso, Olivia Pomeranc, Martin Heeney, Mario Barbatti, Michael N R Ashfold, Thomas A A Oliver
Probing the electronic structure and photophysics of thiophene-diketopyrrolopyrrole derivatives in solution. Physical chemistry chemical physics : PCCP 24 (34) (2022)
Mariana T do Casal, Josene Maria Toldo, Max Pinheiro Júnior, Mario Barbatti
Fewest switches surface hopping with Baeck-An couplings. Open research Europe 1 (2022)
Ritam Mansour, Josene Maria Toldo, Mario Barbatti
Role of the Hydrogen Bond on the Internal Conversion of Photoexcited Adenosine. The journal of physical chemistry letters 13 (26) (2022)
Mariana T do Casal, Josene Maria Toldo, Felix Plasser, Mario Barbatti
Using diketopyrrolopyrroles to stabilize double excitation and control internal conversion. Physical chemistry chemical physics : PCCP 24 (38) (2022)
Temitope T Abiola, Josene Maria Toldo, Mariana T do Casal, Amandine L Flourat, Benjamin Rioux, Jack M Woolley, Daniel Murdock, Florent Allais, Mario Barbatti, Vasilios G Stavros
Direct structural observation of ultrafast photoisomerization dynamics in sinapate esters. Communications chemistry 5 (1) (2022)
Mario Barbatti, Mattia Bondanza, Rachel Crespo-Otero, Baptiste Demoulin, Pavlo O Dral, Giovanni Granucci, Fábris Kossoski, Hans Lischka, Benedetta Mennucci, Saikat Mukherjee, Marek Pederzoli, Maurizio Persico, Max Pinheiro, Jiří Pittner, Felix Plasser, Eduarda Sangiogo Gil, Ljiljana Stojanović
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles. Journal of chemical theory and computation 18 (11) (2022)
Jessica B Martins, Carlos E V de Moura, Gildas Goldsztejn, Oksana Travnikova, Renaud Guillemin, Iyas Ismail, Loïc Journel, Dimitrios Koulentianos, Mario Barbatti, Alexsandre F Lago, Denis Céolin, Maria Luiza M Rocco, Ralph Püttner, Maria Novella Piancastelli, Marc Simon, Tatiana Marchenko
Electron delocalisation in conjugated sulfur heterocycles probed by resonant Auger spectroscopy. Physical chemistry chemical physics : PCCP 24 (14) (2022)
Mattia Bondanza, Baptiste Demoulin, Filippo Lipparini, Mario Barbatti, Benedetta Mennucci
Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation. The journal of physical chemistry. A 126 (38) (2022)
Saikat Mukherjee, Mario Barbatti
A Hessian-Free Method to Prevent Zero-Point Energy Leakage in Classical Trajectories. Journal of chemical theory and computation 18 (7) (2022)
Josene Maria Toldo, Mariana T do Casal, Mario Barbatti
Mechanistic Aspects of the Photophysics of UVA Filters Based on Meldrum Derivatives. The journal of physical chemistry. A 125 (25) (2021)
Pavlo O Dral, Mario Barbatti
Molecular excited states through a machine learning lens. Nature reviews. Chemistry 5 (6) (2021)
Max Pinheiro Júnior, Fuchun Ge, Nicolas Ferré, Pavlo O Dral, Mario Barbatti
Choosing the right molecular machine learning potential. Chemical science 12 (43) (2021)
Mario Barbatti
Velocity Adjustment in Surface Hopping: Ethylene as a Case Study of the Maximum Error Caused by Direction Choice. Journal of chemical theory and computation 17 (5) (2021)
Temitope T Abiola, Benjamin Rioux, Josene Maria Toldo, Jimmy Alarcan, Jack M Woolley, Matthew A P Turner, Daniel J L Coxon, Mariana T do Casal, Cédric Peyrot, Matthieu M Mention, Wybren Jan Buma, Michael N R Ashfold, Albert Braeuning, Mario Barbatti, Vasilios G Stavros, Florent Allais
Towards developing novel and sustainable molecular light-to-heat converters. Chemical science 12 (46) (2021)
Pavlo O Dral, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro Júnior, Jianxing Huang, Mario Barbatti
MLatom 2: An Integrative Platform for Atomistic Machine Learning. Topics in current chemistry (Cham) 379 (4) (2021)
Pavlo O Dral, Mario Barbatti
Molecular excited states through a machine learning lens. Nature reviews. Chemistry 5 (6) (2021)
Shuming Bai, Ritam Mansour, Ljiljana Stojanović, Josene Maria Toldo, Mario Barbatti
On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption. Journal of molecular modeling 26 (5) (2020)
Farhan Siddique, Mario Barbatti, Zhong-Hua Cui, Hans Lischka, Adélia J A Aquino
Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene-Tetracyanoethylene Complex as a Prototype. The journal of physical chemistry. A 124 (17) (2020)
Temitope T Abiola, Natércia D N Rodrigues, Casey Ho, Daniel J L Coxon, Michael D Horbury, Josene Maria Toldo, Mariana T do Casal, Benjamin Rioux, Cédric Peyrot, Matthieu M Mention, Patrick Balaguer, Mario Barbatti, Florent Allais, Vasilios G Stavros
New Generation UV-A Filters: Understanding Their Photodynamics on a Human Skin Mimic. The journal of physical chemistry letters 12 (1) (2020)
Fábris Kossoski, Mario Barbatti
Nonadiabatic dynamics in multidimensional complex potential energy surfaces. Chemical science 11 (36) (2020)
Mario Barbatti
Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics. Journal of chemical theory and computation 16 (8) (2020)
Bao-Xin Xue, Mario Barbatti, Pavlo O Dral
Machine Learning for Absorption Cross Sections. The journal of physical chemistry. A 124 (35) (2020)
Ran Liu, Li Yang, Tongtong Yang, Yan Huang, Mario Barbatti, Jun Jiang, Guo-Zhen Zhang
Modulating Electron Transfer in an Organic Reaction via Chemical Group Modification of the Photocatalyst. The journal of physical chemistry letters 10 (18) (2019)
Fábris Kossoski, Marcio T do N Varella, Mario Barbatti
On-the-fly dynamics simulations of transient anions. The Journal of chemical physics 151 (22) (2019)
Iakov Polyak, Lewis Hutton, Rachel Crespo-Otero, Mario Barbatti, Peter J Knowles
Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping. Journal of chemical theory and computation 15 (7) (2019)
Shuming Bai, Mario Barbatti
Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings. Journal of chemical theory and computation 15 (3) (2019)
Gessenildo Pereira Rodrigues, Thayana Maria Lopes de Lima, Railton Barbosa de Andrade, Elizete Ventura, Silmar Andrade do Monte, Mario Barbatti
Photoinduced Formation of H-Bonded Ion Pair in HCFC-133a. The journal of physical chemistry. A 123 (10) (2019)
Ran Liu, Xing Gao, Mario Barbatti, Jun Jiang, Guo-Zhen Zhang
Promoting Intersystem Crossing of a Fluorescent Molecule via Single Functional Group Modification. The journal of physical chemistry letters 10 (6) (2019)
Teng-Shuo Zhang, Zi-Wen Li, Qiu Fang, Mario Barbatti, Wei-Hai Fang, Ganglong Cui
Stereoselective Excited-State Isomerization and Decay Paths in cis-Cyclobiazobenzene. The journal of physical chemistry. A 123 (29) (2019)
Hans Lischka, Dana Natchigallová, Adélia J A Aquino, Péter G Szalay, Felix Plasser, Francisco B C Machado, Mario Barbatti
Multireference Approaches for Excited States of Molecules. Chemical reviews 118 (15) (2018)
Pavlo O Dral, Mario Barbatti, Walter Thiel
Nonadiabatic Excited-State Dynamics with Machine Learning. The journal of physical chemistry letters 9 (19) (2018)
Vanessa C de Medeiros, Railton B de Andrade, Gessenildo P Rodrigues, Glauco F Bauerfeldt, Elizete Ventura, Mario Barbatti, Silmar A do Monte
Photochemistry of CF3Cl: Quenching of Charged Fragments Is Caused by Nonadiabatic Effects. Journal of chemical theory and computation 14 (9) (2018)
Rachel Crespo-Otero, Mario Barbatti
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics. Chemical reviews 118 (15) (2018)
Thiago Messias Cardozo, Andre Pessoa Galliez, Itamar Borges, Felix Plasser, Adélia J A Aquino, Mario Barbatti, Hans Lischka
Dynamics of benzene excimer formation from the parallel-displaced dimer. Physical chemistry chemical physics : PCCP 21 (26) (2018)
Fábris Kossoski, Mario Barbatti
Nuclear Ensemble Approach with Importance Sampling. Journal of chemical theory and computation 14 (6) (2018)
Josene Maria Toldo, Mario Barbatti, Paulo Fernando Bruno Gonçalves
A three-state model for the photo-Fries rearrangement. Physical chemistry chemical physics : PCCP 19 (29) (2018)
Shuming Bai, Mario Barbatti
Divide-to-Conquer: A Kinetic Model for Singlet Oxygen Photosensitization. Journal of chemical theory and computation 13 (11) (2017)
Daniele Fazzi, Mario Barbatti, Walter Thiel
Hot and Cold Charge-Transfer Mechanisms in Organic Photovoltaics: Insights into the Excited States of Donor/Acceptor Interfaces. The journal of physical chemistry letters 8 (19) (2017)
Clàudia Climent, Mario Barbatti, Michael O Wolf, Christopher J Bardeen, David Casanova
The photophysics of naphthalene dimers controlled by sulfur bridge oxidation. Chemical science 8 (7) (2017)
Ljiljana Stojanović, Saadullah G Aziz, Rifaat H Hilal, Felix Plasser, Thomas A Niehaus, Mario Barbatti
Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping. Journal of chemical theory and computation 13 (12) (2017)
Xing Gao, Shuming Bai, Daniele Fazzi, Thomas A Niehaus, Mario Barbatti, Walter Thiel
Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods. Journal of chemical theory and computation 13 (2) (2017)
Shuming Bai, Mario Barbatti
Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization. The journal of physical chemistry letters 8 (21) (2017)
Rachel Crespo-Otero, Nawee Kungwan, Mario Barbatti
Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer. Chemical science 6 (10) (2015)

Mario Barbatti.css-eqlu8i{font-size:small;padding-left:4px;} (M Barbatti)

Publication Activity (10 Years)

Top Topics

Top Venues

Mario Barbatti (M Barbatti)