M Barbatti

Affiliations

Aix Marseille University, CNRS, ICR, Marseille, France.

ORCID: 0000000193366607

Publications (54)

The Impact of Aggregation on the Photophysics of Spiro-Bridged Heterotriangulenes.

Angewandte Chemie (International ed. in English)

Avec: Marcel Krug , Maximilian Wagner , Tobias A Schaub , Wen-Shan Zhang , Christoph M Schüßlbauer , Johannes D R Ascherl , Peter W Münich , Rasmus R Schröder , Franziska Gröhn , Pavlo O Dral , Mario Barbatti , Dirk M Guldi , Milan Kivala

Simulations of molecular photodynamics in long timescales.

Philosophical transactions. Series A, Mathematical, physical, and engineering sciences

Avec: Saikat Mukherjee , Max Pinheiro , Baptiste Demoulin , Mario Barbatti

MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows.

Journal of chemical theory and computation

Avec: Pavlo O Dral , Fuchun Ge , Yi-Fan Hou , Peikun Zheng , Yuxinxin Chen , Mario Barbatti , Olexandr Isayev , Cheng Wang , Bao-Xin Xue , Max Pinheiro , Yuming Su , Yiheng Dai , Yangtao Chen , Lina Zhang , Shuang Zhang , Arif Ullah , Quanhao Zhang , Yanchi Ou

Fewest switches surface hopping with Baeck-An couplings.

Open research Europe

Avec: Mariana T do Casal , Josene M Toldo , Max Pinheiro , Mario Barbatti

Gravitationally-induced wave function collapse time for molecules.

Physical chemistry chemical physics : PCCP

Avec: Anderson A Tomaz , Rafael S Mattos , Mario Barbatti

Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics.

Journal of chemical theory and computation

Avec: Mario Barbatti

Photoinduced Formation of H-Bonded Ion Pair in HCFC-133a.

The journal of physical chemistry. A

Avec: Gessenildo Pereira Rodrigues , Thayana Maria Lopes de Lima , Railton Barbosa de Andrade , Elizete Ventura , Silmar Andrade do Monte , Mario Barbatti

Dynamics of benzene excimer formation from the parallel-displaced dimer.

Physical chemistry chemical physics : PCCP

Avec: Thiago Messias Cardozo , Andre Pessoa Galliez , Itamar Borges , Felix Plasser , Adelia J A Aquino , Mario Barbatti , Hans Lischka

Pre-Dewar structure modulates protonated azaindole photodynamics.

Physical chemistry chemical physics : PCCP

Avec: Ritam Mansour , Saikat Mukherjee , Max Pinheiro , Jennifer A Noble , Christophe Jouvet , Mario Barbatti

Using diketopyrrolopyrroles to stabilize double excitation and control internal conversion.

Physical chemistry chemical physics : PCCP

Avec: Mariana T do Casal , Josene M Toldo , Felix Plasser , Mario Barbatti

Direct structural observation of ultrafast photoisomerization dynamics in sinapate esters.

Communications chemistry

Avec: Temitope T Abiola , Josene M Toldo , Mariana T do Casal , Amandine L Flourat , Benjamin Rioux , Jack M Woolley , Daniel Murdock , 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

Avec: Jack Dalton , Josene M Toldo , Florent Allais , Mario Barbatti , Vasilios G Stavros

Unexpected longer T

Physical chemistry chemical physics : PCCP

Avec: Shaoting Liu , Yuhsuan Lee , Lingfang Chen , Jingheng Deng , Tongmei Ma , Mario Barbatti , Shuming Bai

On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption.

Journal of molecular modeling

Avec: Shuming Bai , Ritam Mansour , Ljiljana Stojanović , Josene M Toldo , Mario Barbatti

Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene-Tetracyanoethylene Complex as a Prototype.

The journal of physical chemistry. A

Avec: Farhan Siddique , Mario Barbatti , Zhonghua Cui , Hans Lischka , Adelia J A Aquino

Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings.

Journal of chemical theory and computation

Avec: Shuming Bai , Mario Barbatti

Promoting Intersystem Crossing of a Fluorescent Molecule via Single Functional Group Modification.

The journal of physical chemistry letters

Avec: Ran Liu , Xing Gao , Mario Barbatti , Jun Jiang , Guozhen Zhang

On-the-fly dynamics simulations of transient anions.

The Journal of chemical physics

Avec: F Kossoski , M T do N Varella , M Barbatti

Electron delocalisation in conjugated sulfur heterocycles probed by resonant Auger spectroscopy.

Physical chemistry chemical physics : PCCP

Avec: 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

Mechanistic Aspects of the Photophysics of UVA Filters Based on Meldrum Derivatives.

The journal of physical chemistry. A

Avec: Josene M Toldo , Mariana T do Casal , Mario Barbatti

Role of the Hydrogen Bond on the Internal Conversion of Photoexcited Adenosine.

The journal of physical chemistry letters

Avec: Ritam Mansour , Josene M Toldo , Mario Barbatti

Recommendations for Velocity Adjustment in Surface Hopping.

Journal of chemical theory and computation

Avec: Josene M Toldo , Rafael S Mattos , Max Pinheiro , Saikat Mukherjee , Mario Barbatti

A simple approach to rotationally invariant machine learning of a vector quantity.

The Journal of chemical physics

Avec: Jakub Martinka , Marek Pederzoli , Mario Barbatti , Pavlo O Dral , Jiří Pittner

Modulating Electron Transfer in an Organic Reaction via Chemical Group Modification of the Photocatalyst.

The journal of physical chemistry letters

Avec: Ran Liu , Li Yang , Tongtong Yang , Yan Huang , Mario Barbatti , Jun Jiang , Guozhen Zhang

Choosing the right molecular machine learning potential.

Chemical science

Avec: Max Pinheiro , Fuchun Ge , Nicolas Ferré , Pavlo O Dral , Mario Barbatti

Modeling the heating and cooling of a chromophore after photoexcitation.

Physical chemistry chemical physics : PCCP

Avec: Elizete Ventura , Silmar Andrade do Monte , Mariana T do Casal , Max Pinheiro , Josene Maria Toldo , Mario Barbatti

Correction: Modeling the heating and cooling of a chromophore after photoexcitation.

Physical chemistry chemical physics : PCCP

Avec: Elizete Ventura , Silmar Andrade do Monte , Mariana T do Casal , Max Pinheiro , Josene Maria Toldo , Mario Barbatti

MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods.

Journal of chemical theory and computation

Avec: Lina Zhang , Sebastian V Pios , Mikołaj Martyka , Fuchun Ge , Yi-Fan Hou , Yuxinxin Chen , Lipeng Chen , Joanna Jankowska , Mario Barbatti , Pavlo O Dral

Quantum Dynamics from Classical Trajectories.

Journal of chemical theory and computation

Avec: Rafael S Mattos , Saikat Mukherjee , Mario Barbatti

Photoisomerization pathways of

Physical chemistry chemical physics : PCCP

Avec: Mariana Yoshinaga , Josene M Toldo , Willian R Rocha , Mario Barbatti

Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation.

The journal of physical chemistry. A

Avec: Mattia Bondanza , Baptiste Demoulin , Filippo Lipparini , Mario Barbatti , Benedetta Mennucci

Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles.

Journal of chemical theory and computation

Avec: 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 Stojanovic

WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets.

Scientific data

Avec: Max Pinheiro , Shuang Zhang , Pavlo O Dral , Mario Barbatti

Prediction Challenge: Simulating Rydberg photoexcited cyclobutanone with surface hopping dynamics based on different electronic structure methods.

The Journal of chemical physics

Avec: Saikat Mukherjee , Rafael S Mattos , Josene M Toldo , Hans Lischka , Mario Barbatti

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry.

The Journal of chemical physics

Avec: Hans Lischka , Ron Shepard , Thomas Müller , Péter G Szalay , Russell M Pitzer , Adelia J A Aquino , Mayzza M Araújo do Nascimento , Mario Barbatti , Lachlan T Belcher , Jean-Philippe Blaudeau , Itamar Borges , Scott R Brozell , Emily A Carter , Anita Das , Gergely Gidofalvi , Leticia González , William L Hase , Gary Kedziora , Miklos Kertesz , Fábris Kossoski , Francisco B C Machado , Spiridoula Matsika , Silmar A do Monte , Dana Nachtigallová , Reed Nieman , Markus Oppel , Carol A Parish , Felix Plasser , Rene F K Spada , Eric A Stahlberg , Elizete Ventura , David R Yarkony , Zhiyong Zhang

Machine Learning for Absorption Cross Sections.

The journal of physical chemistry. A

Avec: Bao-Xin Xue , Mario Barbatti , Pavlo O Dral

Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping.

Journal of chemical theory and computation

Avec: Iakov Polyak , Lewis Hutton , Rachel Crespo-Otero , Mario Barbatti , Peter J Knowles

Stereoselective Excited-State Isomerization and Decay Paths in

The journal of physical chemistry. A

Avec: Teng-Shuo Zhang , Zi-Wen Li , Qiu Fang , Mario Barbatti , Wei-Hai Fang , Ganglong Cui

Towards developing novel and sustainable molecular light-to-heat converters.

Chemical science

Avec: Temitope T Abiola , Benjamin Rioux , Josene M Toldo , Jimmy Alarcan , Jack M Woolley , Matthew A P Turner , Daniel J L Coxon , Mariana Telles do Casal , Cédric Peyrot , Matthieu M Mention , Wybren J Buma , Michael N R Ashfold , Albert Braeuning , Mario Barbatti , Vasilios G Stavros , Florent Allais

Velocity Adjustment in Surface Hopping: Ethylene as a Case Study of the Maximum Error Caused by Direction Choice.

Journal of chemical theory and computation

Avec: Mario Barbatti

New Generation UV-A Filters: Understanding Their Photodynamics on a Human Skin Mimic.

The journal of physical chemistry letters

Avec: Temitope T Abiola , Natércia D N Rodrigues , Casey Ho , Daniel J L Coxon , Michael D Horbury , Josene M Toldo , Mariana T do Casal , Benjamin Rioux , Cédric Peyrot , Matthieu M Mention , Patrick Balaguer , Mario Barbatti , Florent Allais , Vasilios G Stavros

Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers.

The Journal of chemical physics

Avec: Daniel C A Valente , Mariana T do Casal , Mario Barbatti , Thomas A Niehaus , Adelia J A Aquino , Hans Lischka , Thiago M Cardozo

Longitudinal study of AMH variations in 122 Adolescents and Young Adults (AYA) and non-AYA lymphoma patients to evaluate the chemo-induced ovarian toxicity to further personalise fertility preservation counselling.

Human reproduction (Oxford, England)

Avec: C Decanter , J Delepine , H Behal , S Manier , B Bruno , M Barbatti , C Robin , J Labreuche , F Morschhauser , P Pigny

Nonadiabatic dynamics in multidimensional complex potential energy surfaces.

Chemical science

Avec: Fábris Kossoski , Mario Barbatti

MLatom 2: An Integrative Platform for Atomistic Machine Learning.

Topics in current chemistry (Cham)

Avec: Pavlo O Dral , Fuchun Ge , Bao-Xin Xue , Yi-Fan Hou , Max Pinheiro , Jianxing Huang , Mario Barbatti

A Hessian-Free Method to Prevent Zero-Point Energy Leakage in Classical Trajectories.

Journal of chemical theory and computation

Avec: Saikat Mukherjee , Mario Barbatti

Defining the temperature of an isolated molecule.

The Journal of chemical physics

Avec: Mario Barbatti

Temperature effects on the internal conversion of excited adenine and adenosine.

Physical chemistry chemical physics : PCCP

Avec: Ritam Mansour , Josene M Toldo , Saikat Mukherjee , Max Pinheiro , Mario Barbatti

Auger-Meitner and X-ray Absorption Spectra of Ethylene Cation: Insight into Conical Intersection Dynamics.

The journal of physical chemistry. A

Avec: Bruno Nunes Cabral Tenorio , Jacob Pedersen , Mario Barbatti , Piero Decleva , Sonia Coriani

Probing the electronic structure and photophysics of thiophene-diketopyrrolopyrrole derivatives in solution.

Physical chemistry chemical physics : PCCP

Avec: Daniel W Polak , Mariana T do Casal , Josene M Toldo , Xiantao Hu , Giordano Amoruso , Olivia Pomeranc , Martin Heeney , Mario Barbatti , Michael N R Ashfold , Thomas A A Oliver

Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states.

The Journal of chemical physics

Avec: Gabriel Braun , Itamar Borges , Adélia J A Aquino , Hans Lischka , Felix Plasser , Silmar A do Monte , Elizete Ventura , Saikat Mukherjee , Mario Barbatti

Classification of doubly excited molecular electronic states.

Chemical science

Avec: Mariana T do Casal , Josene M Toldo , Mario Barbatti , Felix Plasser

Surface hopping modeling of charge and energy transfer in active environments.

Physical chemistry chemical physics : PCCP

Avec: Josene M Toldo , Mariana T do Casal , Elizete Ventura , Silmar A do Monte , Mario Barbatti

Molecular excited states through a machine learning lens.

Nature reviews. Chemistry

Avec: Pavlo O Dral , Mario Barbatti

Réseau de co-auteurs

Mario Barbatti 52 collaborations

Josene M Toldo 16 collaborations

Max Pinheiro 12 collaborations

Mariana T do Casal 11 collaborations

Pavlo O Dral 10 collaborations

Saikat Mukherjee 9 collaborations

Hans Lischka 7 collaborations

Elizete Ventura 6 collaborations

Felix Plasser 6 collaborations

Fuchun Ge 4 collaborations

Rafael S Mattos 4 collaborations

Adelia J A Aquino 4 collaborations

Ritam Mansour 4 collaborations

Florent Allais 4 collaborations

Vasilios G Stavros 4 collaborations

Baptiste Demoulin 3 collaborations

Yi-Fan Hou 3 collaborations

Bao-Xin Xue 3 collaborations

Silmar Andrade do Monte 3 collaborations

Itamar Borges 3 collaborations

Temitope T Abiola 3 collaborations

Benjamin Rioux 3 collaborations

Shuming Bai 3 collaborations

Fábris Kossoski 3 collaborations

Silmar A do Monte 3 collaborations

Yuxinxin Chen 2 collaborations

Lina Zhang 2 collaborations

Shuang Zhang 2 collaborations

Jack M Woolley 2 collaborations

Ran Liu 2 collaborations

Jun Jiang 2 collaborations

Guozhen Zhang 2 collaborations

Marek Pederzoli 2 collaborations

Jiří Pittner 2 collaborations

Josene Maria Toldo 2 collaborations

Mattia Bondanza 2 collaborations

Benedetta Mennucci 2 collaborations

Rachel Crespo-Otero 2 collaborations

Daniel J L Coxon 2 collaborations

Cédric Peyrot 2 collaborations

Matthieu M Mention 2 collaborations

Michael N R Ashfold 2 collaborations

Marcel Krug 1 collaboration

Maximilian Wagner 1 collaboration

Tobias A Schaub 1 collaboration

Wen-Shan Zhang 1 collaboration

Christoph M Schüßlbauer 1 collaboration

Johannes D R Ascherl 1 collaboration

Peter W Münich 1 collaboration

Rasmus R Schröder 1 collaboration

Franziska Gröhn 1 collaboration

Dirk M Guldi 1 collaboration

Milan Kivala 1 collaboration

Peikun Zheng 1 collaboration

Olexandr Isayev 1 collaboration

Cheng Wang 1 collaboration

Yuming Su 1 collaboration

Yiheng Dai 1 collaboration

Yangtao Chen 1 collaboration

Arif Ullah 1 collaboration

Quanhao Zhang 1 collaboration

Yanchi Ou 1 collaboration

Anderson A Tomaz 1 collaboration

Gessenildo Pereira Rodrigues 1 collaboration

Thayana Maria Lopes de Lima 1 collaboration

Railton Barbosa de Andrade 1 collaboration

Thiago Messias Cardozo 1 collaboration

Andre Pessoa Galliez 1 collaboration

Jennifer A Noble 1 collaboration

Christophe Jouvet 1 collaboration

Amandine L Flourat 1 collaboration

Daniel Murdock 1 collaboration

Jack Dalton 1 collaboration

Shaoting Liu 1 collaboration

Yuhsuan Lee 1 collaboration

Lingfang Chen 1 collaboration

Jingheng Deng 1 collaboration

Tongmei Ma 1 collaboration

Ljiljana Stojanović 1 collaboration

Farhan Siddique 1 collaboration

Zhonghua Cui 1 collaboration

Xing Gao 1 collaboration

F Kossoski 1 collaboration

M T do N Varella 1 collaboration

Jessica B Martins 1 collaboration

Carlos E V de Moura 1 collaboration

Gildas Goldsztejn 1 collaboration

Oksana Travnikova 1 collaboration

Renaud Guillemin 1 collaboration

Iyas Ismail 1 collaboration

Loïc Journel 1 collaboration

Dimitrios Koulentianos 1 collaboration

Alexsandre F Lago 1 collaboration

Denis Céolin 1 collaboration

Maria Luiza M Rocco 1 collaboration

Ralph Püttner 1 collaboration

Maria Novella Piancastelli 1 collaboration

Marc Simon 1 collaboration

Tatiana Marchenko 1 collaboration

Jakub Martinka 1 collaboration

Li Yang 1 collaboration

Tongtong Yang 1 collaboration

Yan Huang 1 collaboration

Nicolas Ferré 1 collaboration

Sebastian V Pios 1 collaboration

Mikołaj Martyka 1 collaboration

Lipeng Chen 1 collaboration

Joanna Jankowska 1 collaboration

Mariana Yoshinaga 1 collaboration

Willian R Rocha 1 collaboration

Filippo Lipparini 1 collaboration

Giovanni Granucci 1 collaboration

Maurizio Persico 1 collaboration

Eduarda Sangiogo Gil 1 collaboration

Ljiljana Stojanovic 1 collaboration

Ron Shepard 1 collaboration

Thomas Müller 1 collaboration

Péter G Szalay 1 collaboration

Russell M Pitzer 1 collaboration

Mayzza M Araújo do Nascimento 1 collaboration

Lachlan T Belcher 1 collaboration

Jean-Philippe Blaudeau 1 collaboration

Scott R Brozell 1 collaboration

Emily A Carter 1 collaboration

Anita Das 1 collaboration

Gergely Gidofalvi 1 collaboration

Leticia González 1 collaboration

William L Hase 1 collaboration

Gary Kedziora 1 collaboration

Miklos Kertesz 1 collaboration

Francisco B C Machado 1 collaboration

Spiridoula Matsika 1 collaboration

Dana Nachtigallová 1 collaboration

Reed Nieman 1 collaboration

Markus Oppel 1 collaboration

Carol A Parish 1 collaboration

Rene F K Spada 1 collaboration

Eric A Stahlberg 1 collaboration

David R Yarkony 1 collaboration

Zhiyong Zhang 1 collaboration

Iakov Polyak 1 collaboration

Lewis Hutton 1 collaboration

Peter J Knowles 1 collaboration

Teng-Shuo Zhang 1 collaboration

Zi-Wen Li 1 collaboration

Qiu Fang 1 collaboration

Wei-Hai Fang 1 collaboration

Ganglong Cui 1 collaboration

Jimmy Alarcan 1 collaboration

Matthew A P Turner 1 collaboration

Mariana Telles do Casal 1 collaboration

Wybren J Buma 1 collaboration

Albert Braeuning 1 collaboration

Natércia D N Rodrigues 1 collaboration

Casey Ho 1 collaboration

Michael D Horbury 1 collaboration

Patrick Balaguer 1 collaboration

Daniel C A Valente 1 collaboration

Thomas A Niehaus 1 collaboration

Thiago M Cardozo 1 collaboration

C Decanter 1 collaboration

J Delepine 1 collaboration

H Behal 1 collaboration

S Manier 1 collaboration

B Bruno 1 collaboration

C Robin 1 collaboration

J Labreuche 1 collaboration

F Morschhauser 1 collaboration

P Pigny 1 collaboration

Jianxing Huang 1 collaboration

Bruno Nunes Cabral Tenorio 1 collaboration

Jacob Pedersen 1 collaboration

Piero Decleva 1 collaboration

Sonia Coriani 1 collaboration

Daniel W Polak 1 collaboration

Xiantao Hu 1 collaboration

Giordano Amoruso 1 collaboration

Olivia Pomeranc 1 collaboration

Martin Heeney 1 collaboration

Thomas A A Oliver 1 collaboration

Gabriel Braun 1 collaboration

Adélia J A Aquino 1 collaboration