Mario BARBATTI

Identifiants chercheurs

IdHAL :

mario-barbatti

ORCID :

0000-0001-9336-6607

IdRef :

183567315

ResearcherID :

http://www.researcherid.com/rid/F-5647-2014

Publications

Article dans une revue (131)

Ultrafast Dynamics and Excited-State Trapping in [3.3]Paracyclophane Muhammad Tahir Hafeez,Rafael S Mattos,Lea M Ibele,Mario Barbatti Physical Chemistry Chemical Physics, 2026, ⟨10.1039/d5cp04083c⟩ Article dans une revue hal-05481749v1
Uncertainty Calibration in Molecular Machine Learning: Comparing Evidential and Ensemble Approaches Bidhan Chandra Garain,Max Pinheiro,Matheus de Oliveira Bispo,Mario Barbatti Chemistry - A European Journal, In press, ⟨10.1002/chem.202503299⟩ Article dans une revue hal-05496572v1
Optimizing photon conversion routes in cinnamate derivatives Michael Hymas,Jack Dalton,Ivan Romanov,Hans Sanders,Mario Barbattiet al. Communications Chemistry, 2026, 9, ⟨10.1038/s42004-026-01963-2⟩ Article dans une revue hal-05602736v1
Ehrenfest dynamics with spontaneous localization Anderson A Tomaz,Rafael S Mattos,Saikat Mukherjee,Mario Barbatti The Journal of Chemical Physics, 2025, 163 (21), ⟨10.1063/5.0297596⟩ Article dans une revue hal-05398456v1
When Theory Came First: A Review of Theoretical Chemical Predictions Ahead of Experiments Mario Barbatti Pure and Applied Chemistry, 2025, ⟨10.1515/pac-2025-0455⟩ Article dans une revue hal-05091405v1
A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors Jakub Martinka,Lina Zhang,Yi-Fan Hou,Mikołaj Martyka,Jiří Pittneret al. Journal of Physical Chemistry Letters, 2025, 16, pp.11732-11744. ⟨10.1021/acs.jpclett.5c02810⟩ Article dans une revue hal-05345520v1
Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning Mikołaj Martyka,Lina Zhang,Fuchun Ge,Yi-Fan Hou,Joanna Jankowskaet al. npj Computational Materials, 2025, 11, ⟨10.1038/s41524-025-01636-z⟩ Article dans une revue hal-05077599v1
Surface Hopping with Fully Correlated Methods Ely G F de Miranda,Rafael Souza Mattos,Saikat Mukherjee,Josene M Toldo,Cheol Ho Choiet al. Journal of Chemical Theory and Computation, 2025, ⟨10.1021/acs.jctc.5c01529⟩ Article dans une revue hal-05437133v1
Molecular heaters: a green route to boosting crop yields? Jack M Woolley,Natercia D N Rodrigues,Josene M Toldo,Benjamin Rioux,Chris Groveset al. Physical Chemistry Chemical Physics, 2025, 14, pp.7375-7382. ⟨10.1039/d4cp04803b⟩ Article dans une revue hal-05012174v1
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics Léon L E Cigrang,Basile F E Curchod,Rebecca A Ingle,Aaron Kelly,Jonathan R Mannouchet al. Journal of Physical Chemistry A, 2025, 129 (31), pp.7023-7050. ⟨10.1021/acs.jpca.5c02171⟩ Article dans une revue (article de synthèse) hal-05175244v1
Photophysics of resveratrol derivatives for singlet oxygen formation Mariana Yoshinaga,Josene M Toldo,Willian R Rocha,Mario Barbatti Physical Chemistry Chemical Physics, 2025, ⟨10.1039/d5cp00840a⟩ Article dans une revue hal-05096347v1
Molecular Dynamics of the Ultrafast Excited-State Proton Transfer of the Super-Photoacid NM7HQ + to the Aprotic Solvent DMSO Niklas Sülzner,Rafael Souza Mattos,Mario Barbatti Journal of Physical Chemistry Letters, 2025, 16, pp.9124-9134. ⟨10.1021/acs.jpclett.5c02202⟩ Article dans une revue hal-05225464v1
ULaMDyn: enhancing excited-state dynamics analysis through streamlined unsupervised learning Max Pinheiro,Matheus de Oliveira Bispo,Rafael S Mattos,Mariana Telles Do Casal,Josene M Toldoet al. Digital Discovery, 2025, ⟨10.1039/d4dd00374h⟩ Article dans une revue hal-04918182v1
The quantum measurement problem: a review of recent trends Anderson A Tomaz,Rafael S Mattos,Mario Barbatti Philosophical Magazine, 2025, pp.1 - 38. ⟨10.1080/14786435.2025.2601922⟩ Article dans une revue hal-05432372v1
A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems Jan-Robert Vogt,Michael Schulz,Rafael Souza Mattos,Mario Barbatti,Maurizio Persicoet al. Journal of Chemical Theory and Computation, 2025, ⟨10.1021/acs.jctc.5c01082⟩ Article dans une revue hal-05321933v1
COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics Felix Plasser,Hans Lischka,Ron Shepard,Péter G Szalay,Russell M Pitzeret al. Journal of Physical Chemistry A, 2025, ⟨10.1021/acs.jpca.5c02047⟩ Article dans une revue hal-05153802v1
Legion: A Platform for Gaussian Wavepacket Nonadiabatic Dynamics Rafael Souza Mattos,Saikat Mukherjee,Mario Barbatti Journal of Chemical Theory and Computation, 2025, ⟨10.1021/acs.jctc.4c01697⟩ Article dans une revue hal-04975163v1
Quantum Dynamics from Classical Trajectories Rafael S. Mattos,Saikat Mukherjee,Mario Barbatti Journal of Chemical Theory and Computation, 2024, ⟨10.1021/acs.jctc.4c00783⟩ Article dans une revue hal-04697706v1
Assessing Nonadiabatic Dynamics Methods in Long Timescales Saikat Mukherjee,Yorick Lassmann,Rafael S Mattos,Baptiste Demoulin,Basile F E Curchodet al. Journal of Chemical Theory and Computation, 2024, ⟨10.1021/acs.jctc.4c01349⟩ Article dans une revue hal-04847340v1
Conformational Dynamics of the Pyrene Excimer Giovanni Parolin,Bidhan Chandra Garain,Saikat Mukherjee,Giovanni Granucci,Stefano Corniet al. Physical Chemistry Chemical Physics, In press, ⟨10.1039/D4CP03947E⟩ Article dans une revue hal-04782033v1
Spectroscopy and Excited-State Dynamics of Methyl Ferulate in Molecular Beams Ivan Romanov,Yorrick Boeije,Josene M. Toldo,Mariana Telles Do Casal,Mario Barbattiet al. Journal of Physical Chemistry A, 2024 Article dans une revue (data paper) hal-04820938v1
Prediction Challenge: Simulating Rydberg Photoexcited Cyclobutanone with Surface Hopping Dynamics based on Different Electronic Structure Methods Saikat Mukherjee,Rafael S Mattos,Josene M Toldo,Hans Lischka,Mario Barbatti The Journal of Chemical Physics, 2024, 160, ⟨10.1063/5.0203636⟩ Article dans une revue hal-04548371v1
Photoisomerization pathways of &lt;i&gt;trans&lt;/i&gt;-resveratrol Mariana Yoshinaga,Josene M Toldo,Willian R Rocha,Mario Barbatti Physical Chemistry Chemical Physics, 2024, ⟨10.1039/d4cp02373k⟩ Article dans une revue hal-04697702v1
Unexpected longer T$_1$ lifetime of 6-sulfur guanine than 6-selenium guanine: the solvent effect of hydrogen bonds to brake the triplet decay Shaoting Liu,Yuhsuan Lee,Lingfang Chen,Jingheng Deng,Tongmei Maet al. Physical Chemistry Chemical Physics, In press, ⟨10.1039/d4cp00875h⟩ Article dans une revue hal-04563671v1
MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods Lina Zhang,Sebastian V Pios,Mikołaj Martyka,Fuchun Ge,Yi-Fan Houet al. Journal of Chemical Theory and Computation, 2024, ⟨10.1021/acs.jctc.4c00468⟩ Article dans une revue hal-04602833v1
Gravitationally-induced Wave Function Collapse Time for Molecules Anderson A Tomaz,Rafael Souza Mattos,Mario Barbatti Physical Chemistry Chemical Physics, In press, ⟨10.1039/d4cp02364a⟩ Article dans une revue hal-04662685v1
Ultrafast Dynamics of Diketopyrrolopyrrole (DPP) Dimers Ali Al-Jaaidi,Josene M. Toldo,Mario Barbatti Journal of Computational Chemistry, 2024, 46 (1), ⟨10.1002/jcc.27547⟩ Article dans une revue hal-04820810v1
Recommendations for Velocity Adjustment in Surface Hopping Josene M Toldo,Rafael S Mattos,Max Pinheiro,Saikat Mukherjee,Mario Barbatti Journal of Chemical Theory and Computation, In press, ⟨10.1021/acs.jctc.3c01159⟩ Article dans une revue hal-04389834v1
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows Pavlo O Dral,Fuchun Ge,Yi-Fan Hou,Peikun Zheng,Yuxinxin Chenet al. Journal of Chemical Theory and Computation, In press, ⟨10.1021/acs.jctc.3c01203⟩ Article dans une revue hal-04430655v1
Understanding the Impact of Symmetrical Substitution on the Photodynamics of Sinapate Esters Using Gas-Phase Ultrafast Spectroscopy Jack Dalton,Josene M Toldo,Florent Allais,Mario Barbatti,Vasilios G Stavros Journal of Physical Chemistry Letters, 2023, 14 (39), pp.8771 - 8779. ⟨10.1021/acs.jpclett.3c02134⟩ Article dans une revue hal-04216259v1
Surface hopping modeling of charge and energy transfer in active environments Josene M Toldo,Mariana T Do Casal,Elizete Ventura,Silmar A Do Monte,Mario Barbatti Physical Chemistry Chemical Physics, In press, ⟨10.1039/d3cp00247k⟩ Article dans une revue hal-04029466v1
On the short and long phosphorescence lifetimes of aromatic carbonyls Saikat Mukherjee,Moumita Kar,Mansi Bhati,Xing Gao,Mario Barbatti Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2023, 142 (9), pp.85. ⟨10.1007/s00214-023-03020-w⟩ Article dans une revue hal-04183783v1
Classification of doubly excited molecular electronic states Mariana T Do Casal,Josene M Toldo,Mario Barbatti,Felix Plasser Chemical Science, 2023, 14, pp.4012 - 4026. ⟨10.1039/d2sc06990c⟩ Article dans une revue hal-04102333v1
WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets Max Pinheiro Jr,Shuang Zhang,Pavlo O Dral,Mario Barbatti Scientific Data , 2023, 10, ⟨10.1038/s41597-023-01998-3⟩ Article dans une revue hal-04005962v1
Temperature effects on the internal conversion of excited adenine and adenosine Ritam Mansour,Josene M Toldo,Saikat Mukherjee,Max Pinheiro,Mario Barbatti Physical Chemistry Chemical Physics, 2023, 25 (40), pp.27083 - 27093. ⟨10.1039/d3cp03234e⟩ Article dans une revue hal-04496238v1
Probing the electronic structure and photophysics of thiophene–diketopyrrolopyrrole derivatives in solution Daniel W Polak,Mariana T Do Casal,Josene M Toldo,Xiantao Hu,Giordano Amorusoet al. Physical Chemistry Chemical Physics, In press, ⟨10.1039/d2cp03238d⟩ Article dans une revue hal-03760203v1
Direct structural observation of ultrafast photoisomerization dynamics in sinapate esters Temitope T. Abiola,Josene M. Toldo,Mariana Telles Do Casal,Amandine L. Flourat,Benjamin Riouxet al. Communications Chemistry, 2022, 5 (141), pp.1-9. ⟨10.1038/s42004-022-00757-6⟩ Article dans une revue hal-03839302v1
Role of the Hydrogen Bond on the Internal Conversion of Photoexcited Adenosine Ritam Mansour,Josene M Toldo,Mario Barbatti Journal of Physical Chemistry Letters, 2022, 13, pp.6194 - 6199. ⟨10.1021/acs.jpclett.2c01554⟩ Article dans une revue hal-03709697v1
Simulations of molecular photodynamics in long timescales Saikat Mukherjee,Max Pinheiro,Baptiste Demoulin,Mario Barbatti Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2022, 380 (2223), ⟨10.1098/rsta.2020.0382⟩ Article dans une revue hal-03625294v1
Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation Mattia Bondanza,Baptiste Demoulin,Filippo Lipparini,Mario Barbatti,Benedetta Mennucci Journal of Physical Chemistry A, In press, ⟨10.1021/acs.jpca.2c04756⟩ Article dans une revue hal-03778618v1
Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states Gabriel Braun,Itamar Borges Jr.,Adelia Aquino,Hans Lischka,Felix Plasseret al. The Journal of Chemical Physics, 2022, ⟨10.1063/5.0113908⟩ Article dans une revue hal-03812836v1
Modeling the heating and cooling of a chromophore after photoexcitation Elizete Ventura,Silmar Andrade Do Monte,Mariana T. Do Casal,Max Pinheiro,Josene Toldoet al. Physical Chemistry Chemical Physics, In press, ⟨10.1039/d2cp00686c⟩ Article dans une revue hal-03643376v1
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles Mario Barbatti,Mattia Bondanza,Rachel Crespo-Otero,Baptiste Demoulin,Pavlo O Dralet al. Journal of Chemical Theory and Computation, 2022, 18 (11), pp.6851-6865. ⟨10.1021/acs.jctc.2c00804⟩ Article dans une revue hal-03797941v1
Ultrafast internal conversion without energy crossing Saikat Mukherjee,Mario Barbatti Results in Chemistry, 2022, 4, ⟨10.1016/j.rechem.2022.100521⟩ Article dans une revue hal-03781329v1
Pre-Dewar structure modulates protonated azaindole photodynamics Ritam Mansour,Saikat Mukherjee,Max Pinheiro,Jennifer A. Noble,Christophe Jouvetet al. Physical Chemistry Chemical Physics, In press, ⟨10.1039/d2cp01056a⟩ Article dans une revue hal-03666803v1
A Hessian free method to prevent zero-point energy leakage in classical trajectories Saikat Mukherjee,Mario Barbatti Journal of Chemical Theory and Computation, In press, ⟨10.1021/acs.jctc.2c00216⟩ Article dans une revue hal-03693785v1
Using diketopyrrolopyrroles to stabilize double excitation and control internal conversion Mariana T Do Casal,Josene M Toldo,Felix Plasser,Mario Barbatti Physical Chemistry Chemical Physics, 2022, ⟨10.1039/d2cp03533b⟩ Article dans une revue hal-03790098v1
Electron delocalisation in conjugated sulfur heterocycles probed by resonant Auger spectroscopy Jessica Martins,Carlos de Moura,Gildas Goldsztejn,Oksana Travnikova,Renaud Guilleminet al. Physical Chemistry Chemical Physics, 2022, 24, pp.8477-8487. ⟨10.1039/D1CP05910F⟩ Article dans une revue hal-03625285v1
Defining the Temperature of an Isolated Molecule Mario Barbatti The Journal of Chemical Physics, In press, ⟨10.1063/5.0090205⟩ Article dans une revue hal-03666814v1
Velocity Adjustment in Surface Hopping: Ethylene as a Case Study of the Maximum Error Caused by Direction Choice Mario Barbatti Journal of Chemical Theory and Computation, 2021, ⟨10.1021/acs.jctc.1c00012⟩ Article dans une revue hal-03204599v1
How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction’s Architecture Marcio T Do N. Varella,Ljiljana Stojanović,van Quan Vuong,Stephan Irle,Thomas A Niehauset al. Journal of Physical Chemistry C, 2021, 125 (10), pp.5458-5474. ⟨10.1021/acs.jpcc.0c10762⟩ Article dans une revue hal-03158586v1
Choosing the right molecular machine learning potential Max Pinheiro,Fuchun Ge,Nicolas Ferré,Pavlo O Dral,Mario Barbatti Chemical Science, In press, ⟨10.1039/d1sc03564a⟩ Article dans une revue hal-03354992v1
Fewest switches surface hopping with Baeck-An couplings Mariana T. Do Casal,Josene M Toldo,Max Pinheiro Jr,Mario Barbatti Open Research Europe, 2021, 1, ⟨10.12688/openreseurope.13624.1⟩ Article dans une revue hal-03249607v1
Towards developing novel and sustainable molecular light-to-heat converters Temitope T Abiola,Benjamin Rioux,Josene M Toldo,Jimmy Alarcan,Jack M Woolleyet al. Chemical Science, 2021, 12, pp.15239-15252. ⟨10.1039/d1sc05077j⟩ Article dans une revue hal-03426788v1
New Generation UV-A Filters: Understanding Their Photodynamics on a Human Skin Mimic Temitope T Abiola,Natércia D N Rodrigues,Casey Ho,Daniel J L Coxon,Michael D Horburyet al. Journal of Physical Chemistry Letters, 2021, 12 (1), pp.337 - 344. ⟨10.1021/acs.jpclett.0c03004⟩ Article dans une revue hal-04153255v1
Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers Daniel C. A. Valente,Mariana T Do Casal,Mario Barbatti,Thomas A Niehaus,Adelia J A Aquinoet al. The Journal of Chemical Physics, 2021, 154 (4), pp.044306. ⟨10.1063/5.0033272⟩ Article dans une revue hal-03126397v1
MLatom 2: An Integrative Platform for Atomistic Machine Learning Pavlo O Dral,Fuchun Ge,Bao-Xin Xue,Yi-Fan Hou,Max Pinheiroet al. Topics in current chemistry, 2021, 379, ⟨10.1007/s41061-021-00339-5⟩ Article dans une revue hal-03256172v1
Molecular excited states through a machine learning lens Pavlo O Dral,Mario Barbatti Nature Reviews Chemistry, 2021, ⟨10.1038/s41570-021-00278-1⟩ Article dans une revue hal-03231653v1
Mechanistic Aspects of the Photophysics of UVA Filters Based on Meldrum Derivatives Josene M Toldo,Mariana T Do Casal,Mario Barbatti Journal of Physical Chemistry A, 2021, 125 (25), pp.5499-5508. ⟨10.1021/acs.jpca.1c03315⟩ Article dans une revue hal-03276126v1
Nonadiabatic dynamics in multidimensional complex potential energy surfaces † Fábris Kossoski,Mario Barbatti Chemical Science, 2020, ⟨10.1039/d0sc04197a⟩ Article dans une revue hal-02931944v1
On the Origin of the Shift Between Vertical Excitation and Band Maximum in Molecular Photoabsorption Shuming Bai,Ritam Mansour,Ljiljana Stojanović,Josene Toldo,Mario Barbatti Journal of Molecular Modeling, 2020, 26 (5), ⟨10.1007/s00894-020-04355-y⟩ Article dans une revue hal-02612358v1
On-the-fly dynamics simulation of dissociative electron attachment to chloroethane F Kossoski,M Barbatti Journal of Physics: Conference Series, 2020, 1412 (17), pp.172010. ⟨10.1088/1742-6596/1412/17/172010⟩ Article dans une revue hal-03812068v1
Machine Learning for Absorption Cross Sections Bao-Xin Xue,Mario Barbatti,Pavlo O. Dral Journal of Physical Chemistry A, 2020, ⟨10.1021/acs.jpca.0c05310⟩ Article dans une revue hal-02948858v1
New Generation UV-A Filters: Understanding their Photodynamics on a Human Skin Mimic Temitope T Abiola,Natércia D N Rodrigues,Ho Casey,Daniel J L Coxon,Michael D Horburyet al. Journal of Physical Chemistry Letters, 2020 Article dans une revue hal-03063764v1
The Generality of the GUGA MRCI Approach in COLUMBUS for Treating Complex Quantum Chemistry Hans Lischka,Ron Shepard,Thomas Müller,Peter G. Szalay,Russell M Pitzeret al. The Journal of Chemical Physics, 2020, 152 (13), pp.134110. ⟨10.1063/1.5144267⟩ Article dans une revue hal-02612344v1
Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics Mario Barbatti Journal of Chemical Theory and Computation, 2020, ⟨10.1021/acs.jctc.0c00501⟩ Article dans une revue hal-02908248v1
Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene-Tetracyanoethylene Complex as Prototype Farhan Siddique,Mario Barbatti,Zhonghua Cui,Hans Lischka,Adélia Aquino Journal of Physical Chemistry A, 2020, 124 (17), pp.3347-3357. ⟨10.1021/acs.jpca.0c01900⟩ Article dans une revue hal-02612347v1
The Impact of Aggregation on the Photophysics of Spiro-bridged Heterotriangulenes Marcel Krug,Maximilian Wagner,Tobias A Schaub,Wen-Shan Zhang,Christoph M Schüsslbaueret al. Angewandte Chemie International Edition, In press, ⟨10.1002/anie.202003504⟩ Article dans une revue hal-02908330v1
Dynamics of benzene excimer formation from the parallel-displaced dimer Thiago Messias Cardozo,Andre Pessoa Galliez,Itamar Borges,Felix Plasser,Adelia J A Aquinoet al. Physical Chemistry Chemical Physics, 2019, 26, pp.13916-13924. ⟨10.1039/C8CP06354K⟩ Article dans une revue hal-01965447v1
Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings Shuming Bai,Mario Barbatti Journal of Chemical Theory and Computation, 2019, 15 (3), pp.1503-1513. ⟨10.1021/acs.jctc.8b00923⟩ Article dans une revue hal-02288617v1
Modulating Electron Transfer in an Organic Reaction via Chemical Group Modification of the Photocatalyst Ran Liu,Li Yang,Tongtong Yang,Yan Huang,Mario Barbattiet al. Journal of Physical Chemistry Letters, 2019, pp.5634-5639. ⟨10.1021/acs.jpclett.9b01970⟩ Article dans une revue hal-02288619v1
Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping Iakov Polyak,Lewis Hutton,Rachel Crespo-Otero,Mario Barbatti,Peter Knowles Journal of Chemical Theory and Computation, 2019, 15 (7), pp.3929-3940. ⟨10.1021/acs.jctc.9b00396⟩ Article dans une revue hal-02288616v1
Promoting Intersystem Crossing of Fluorescent Molecule via Single Functional Group Modification Ran Liu,Xing Gao,Mario Barbatti,Jun Jiang,Guozhen Zhang Journal of Physical Chemistry Letters, 2019, 10 (6), pp.1388-1393. ⟨10.1021/acs.jpclett.9b00286⟩ Article dans une revue hal-02288787v1
On-the-fly dynamics simulations of transient anions F. Kossoski,M. T. Do N. Varella,M. Barbatti The Journal of Chemical Physics, 2019, 151 (22), pp.224104. ⟨10.1063/1.5130547⟩ Article dans une revue hal-02612332v1
Photoinduced Formation of H-bonded Ion Pair in HCFC-133a Gessenildo Pereira Rodrigues,Thayana Maria Lopes de Lima,Railton Barbosa de Andrade,Gessenildo Pereira Rodrigues,Thayana Maria Lopes de Limaet al. Journal of Physical Chemistry A, 2019, 123 (10), pp.1953-1961. ⟨10.1021/acs.jpca.8b12482⟩ Article dans une revue hal-02288785v1
Stereoselective Excited-State Isomerization and Decay Paths in cis-Cyclobiazobenzene Teng-Shuo Zhang,Zi-Wen Li,Qiu Fang,Mario Barbatti,Wei-Hai Fanget al. Journal of Physical Chemistry A, 2019, 123 (29), pp.6144-6151. ⟨10.1021/acs.jpca.9b04372⟩ Article dans une revue hal-02288622v1
Nonadiabatic Excited-State Dynamics with Machine Learning Pavlo O Dral,Mario Barbatti,Walter Thiel Journal of Physical Chemistry Letters, 2018, 9 (19), pp.5660-5663 Article dans une revue hal-01965451v1
Multireference Approaches for Excited States of Molecules Hans Lischka,Dana Nachtigallova,Adélia J A Aquino,Peter G. Szalay,Felix Plasseret al. Chemical Reviews, 2018, 118 (15), pp.7293-7361. ⟨10.1021/acs.chemrev.8b00244⟩ Article dans une revue hal-01965456v1
The effect of hydrogen bonding on the nonadiabatic dynamics of a thymine-water cluster Hans Lischka,Mario Barbatti,Farhan Siddique,Anita Das,Adelia J.A. Aquino Chemical Physics, 2018, 515, pp.472-479. ⟨10.1016/j.chemphys.2018.07.050⟩ Article dans une revue hal-01965455v1
Nonadiabatic dynamics simulations of photoexcited urocanic acid Deniz Tuna,Lasse Spörkel,Mario Barbatti,Walter Thiel Chemical Physics, 2018, 515, pp.521-534 Article dans une revue hal-01965450v1
Nuclear Ensemble Approach with Importance Sampling Fábris Kossoski,Mario Barbatti Journal of Chemical Theory and Computation, 2018, 14 (6), pp.3173-3183 Article dans une revue hal-01965459v1
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics Rachel Crespo-Otero,Mario Barbatti Chemical Reviews, 2018, 118 (15), pp.7026-7068. ⟨10.1021/acs.chemrev.7b00577⟩ Article dans une revue hal-01965458v1
Photochemistry of CF3Cl: Quenching of Charged Fragments Is Caused by Nonadiabatic Effects Vanessa C de Medeiros,Railton B de Andrade,Gessenildo P. Rodrigues,Glauco F Bauerfeldt,Elizete Venturaet al. Journal of Chemical Theory and Computation, 2018, 14 (9), pp.4844-4855. ⟨10.1021/acs.jctc.8b00457⟩ Article dans une revue hal-01965454v1
Intersystem crossing dynamics in singly substituted thiouracil studied by time-resolved photoelectron spectroscopy: Micro-environmental effects due to sulfur position Abed Mohamadzade,Shuming Bai,Mario Barbatti,Susanne Ullrich Chemical Physics, 2018, 515, pp.572-579 Article dans une revue hal-01965453v1
High-Resolution Near-Edge X-ray Absorption Fine Structure Study of Condensed Polyacenes M. L M Rocco,M. Häming,C. E V de Moura,Mario Barbatti,A. B Rochaet al. Journal of Physical Chemistry C, 2018, 122 (50), pp.28692-28701. ⟨10.1021/acs.jpcc.8b08945⟩ Article dans une revue hal-01965448v1
Mechanism of Enhanced Triplet Decay of Thionucleobase by Glycosylation and Rate-Modulating Strategies Shuming Bai,Mario Barbatti Physical Chemistry Chemical Physics, 2018, 20 (24), pp.16428-16436 Article dans une revue hal-01965457v1
A three-state model for the Photo-Fries rearrangement Josene Toldo,Mario Barbatti,Paulo F. B. Gonçalves Physical Chemistry Chemical Physics, 2017, 29 (19), pp.19103-19108. ⟨10.1039/C7CP03777E⟩ Article dans une revue hal-02288764v1
Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping Ljiljana Stojanović,Saadullah G Aziz,Rifaat H Hilal,Felix Plasser,Thomas A Niehauset al. Journal of Chemical Theory and Computation, 2017, 13 (12), pp.5846-5860. ⟨10.1021/acs.jctc.7b01000⟩ Article dans une revue hal-02288771v1
The photophysics of naphthalene dimers controlled by sulfur bridge oxidation Clàudia Climent,Mario Barbatti,Michael O Wolf,Christopher J Bardeen,David Casanova Chemical Science, 2017, 8 (7), pp.4941-4950. ⟨10.1039/C7SC01285C⟩ Article dans une revue hal-02288763v1
Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization Shuming Bai,Mario Barbatti Journal of Physical Chemistry Letters, 2017, 8 (21), pp.5456-5460. ⟨10.1021/acs.jpclett.7b02574⟩ Article dans une revue hal-02288769v1
Divide-to-Conquer: A Kinetic Model for Singlet Oxygen Photosensitization Shuming Bai,Mario Barbatti Journal of Chemical Theory and Computation, 2017, 13 (11), pp.5528-5538. ⟨10.1021/acs.jctc.7b00619⟩ Article dans une revue hal-02288768v1
Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods Xing Gao,Shuming Bai,Daniele Fazzi,Thomas Niehaus,Mario Barbattiet al. Journal of Chemical Theory and Computation, 2017, 13 (2), pp.515-524. ⟨10.1021/acs.jctc.6b00915⟩ Article dans une revue hal-02288755v1
On the Decay of the Triplet State of Thionucleobases Shuming Bai,Mario Barbatti Physical Chemistry Chemical Physics, 2017, 20, pp.12674-12682. ⟨10.1039/C7CP02050C⟩ Article dans une revue hal-02288760v1
Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping Ljiljana Stojanovic,Saadullah G. Aziz,Rifaat H. Hilal,Felix Plasser,Thomas A. Niehauset al. Journal of Chemical Theory and Computation, 2017, 13 (12), pp.5846--5860. ⟨10.1021/acs.jctc.7b01000⟩ Article dans une revue hal-01774209v1
Hot and Cold Charge-Transfer Mechanisms in Organic Photovoltaics: Insights into the Excited States of Donor/Acceptor Interfaces Daniele Fazzi,Mario Barbatti,Walter Thiel Journal of Physical Chemistry Letters, 2017, 8 (19), pp.4727-4734. ⟨10.1021/acs.jpclett.7b02144⟩ Article dans une revue hal-02288766v1
Tailoring the Schiff base photoswitching - a non-adiabatic molecular dynamics study of substituent effect on excited state proton transfer Joanna Jankowska,Mario Barbatti,Joanna Sadlej,Andrzej L. Sobolewski Physical Chemistry Chemical Physics, 2017, 19 (7), pp.5318--5325. ⟨10.1039/c6cp08545h⟩ Article dans une revue hal-01774190v1
Tailoring the Schiff Base Photoswitching -non- adiabatic molecular dynamics study of substituent ef- fect on Excited State Proton Transfer † Joanna Jankowska,Mario Barbatti,Joanna Sadlej,Andrzej Sobolewski Physical Chemistry Chemical Physics, 2017, 19 (7), pp.5318-5325. ⟨10.1039/c6cp08545h⟩ Article dans une revue hal-02288759v1
UV Excitations of Halons UV Excitations of Halons Ljiljana Stojanović,Abdulrahman O Alyoubi,Saadullah G Aziz,Rifaat H Hilal,Mario Barbatti The Journal of Chemical Physics, 2016, 145 (18), pp.184306. ⟨10.1063/1.4967170⟩ Article dans une revue hal-02288821v1
New Insights into the State Trapping of UV-Excited 2 Thymine 3 Ljiljana Stojanović,Shuming Bai,Jayashree Nagesh,Artur F Izmaylov,Rachel Crespo-Oteroet al. Molecules, 2016, 21 (11), pp.1603. ⟨10.3390/molecules21111603⟩ Article dans une revue hal-02288823v1
Photochemistry of CH 3 Cl: Dissociation and CH···Cl Hydrogen Bond Formation Vanessa C de Medeiros,Railton B de Andrade,Ezequiel F V Leitão,Elizete Ventura,Glauco F Bauerfeldtet al. Journal of the American Chemical Society, 2016, 138 (1), pp.272-280. ⟨10.1021/jacs.5b10573⟩ Article dans une revue hal-02288610v1
Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics Daniele Fazzi,Mario Barbatti,Walter Thiel Journal of the American Chemical Society, 2016, 138 (13), pp.4502-4511. ⟨10.1021/jacs.5b13210⟩ Article dans une revue hal-02288606v1
Insights on the Auxochromic Properties of the Guanidinium Group Ivana Antol,Zoran Glasovac,Davor Margetić,Rachel Crespo-Otero,Mario Barbatti Journal of Physical Chemistry A, 2016, 120 (36), pp.7088--7100. ⟨10.1021/acs.jpca.6b05180⟩ Article dans une revue hal-01415845v1
Effects of different initial condition samplings on photodynamics and spectrum of pyrrole Mario Barbatti,Kakali Sen International Journal of Quantum Chemistry, 2016, 116 (10), pp.762-771. ⟨10.1002/qua.25049⟩ Article dans une revue hal-02288605v1
Insights on the Auxochromic Properties of Guanidinium Group Ivana Antol,Zoran Glasovac,Davor Margetić,Rachel Crespo-Otero,Mario Barbatti Journal of Physical Chemistry A, 2016, 120 (36), pp.7088-7100. ⟨10.1021/acs.jpca.6b05180⟩ Article dans une revue hal-02288817v1
Why Replacing Different Oxygen of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing? Shuming Bai,Mario Barbatti Journal of Physical Chemistry A, 2016, 120 (32), pp.6342-6350. ⟨10.1021/acs.jpca.6b05110⟩ Article dans une revue hal-02288816v1
Why Replacing Different Oxygens of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing Shuming Bai,Mario Barbatti Journal of Physical Chemistry A, 2016, 120 (32), pp.6342--6350. ⟨10.1021/acs.jpca.6b05110⟩ Article dans une revue hal-01415147v1
Photochemistry of CH3Cl: Dissociation and CH center dot center dot center dot Cl Hydrogen Bond Formation Vanessa C. De Medeiros,Railton B. De Andrade,Ezequiel F. V. Leitao,Elizete Ventura,Glauco F. Bauerfeldtet al. Journal of the American Chemical Society, 2016, 138 (1), pp.272--280. ⟨10.1021/jacs.5b10573⟩ Article dans une revue hal-01415143v1
Steady and time-resolved photoelectron spectra based on nuclear ensembles Wilmer Arbelo-González,Rachel Crespo-Otero,Mario Barbatti Journal of Chemical Theory and Computation, 2016, 12 (10), pp.5037-5049. ⟨10.1021/acs.jctc.6b00704⟩ Article dans une revue hal-02288820v1
UV excitations of halons Ljiljana Stojanović,Abdulrahman O. Alyoubi,Saadullah G. Aziz,Rifaat H. Hilal,Mario Barbatti The Journal of Chemical Physics, 2016, 145 (18), pp.184306. ⟨10.1063/1.4967170⟩ Article dans une revue hal-01415841v1
New Insights into the State Trapping of UV-Excited Thymine Ljiljana Stojanović,Shuming Bai,Jayashree Nagesh,Artur F. Izmaylov,Rachel Crespo-Oteroet al. Molecules, 2016, 21 (11), pp.1603 Article dans une revue hal-01415840v1
UV-photoexcitation and ultrafast dynamics of HCFC-132b (CF 2 ClCH 2 Cl) Gessenildo Pereira Rodrigues,Elizete Ventura,Silmar Andrade Do Monte,Mario Barbatti Journal of Computational Chemistry, 2016, 37 (7), pp.675-683. ⟨10.1002/jcc.24260⟩ Article dans une revue hal-02288778v1
Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics Daniele Fazzi,Mario Barbatti,Walter Thiel Physical Chemistry Chemical Physics, 2015, 17 (12), pp.7787--7799. ⟨10.1039/c5cp00019j⟩ Article dans une revue hal-01415151v1
Absorption and Fluorescence Spectra of Poly(p-phenylenevinylene) (PPV) Oligomers: An ab Initio Simulation Thiago M. Cardozo,Adelia J. A. Aquino,Mario Barbatti,Itamar Borges,Hans Lischka Journal of Physical Chemistry A, 2015, 119 (9), pp.1787--1795. ⟨10.1021/jp508512s⟩ Article dans une revue hal-01415157v1
Why water makes 2-aminopurine fluorescent? Mario Barbatti,Hans Lischka Physical Chemistry Chemical Physics, 2015, 17 (23), pp.15452--15459. ⟨10.1039/c5cp01151e⟩ Article dans une revue hal-01415156v1
Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers Daiana T. Mancini,Kakali Sen,Mario Barbatti,Walter Thiel,Teodorico C. Ramalho ChemPhysChem, 2015, 16 (16), pp.3444--3449. ⟨10.1002/cphc.201500744⟩ Article dans une revue istex hal-01415155v1
Photochemistry of methyl hypobromite (CH 3 OBr): excited states and photoabsorption spectrum Ljiljana Stojanović,Gessenildo Pereira Rodrigues,Saadullah G Aziz,Rifaat H Hilal,Mario Barbatti RSC Advances, 2015, 5 (117), pp.97003-97015. ⟨10.1039/C5RA18578E⟩ Article dans une revue hal-02288608v1
Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer Rachel Crespo-Otero,Nawee Kungwan,Mario Barbatti Chemical Science, 2015, 6 (10), pp.5762--5767. ⟨10.1039/c5sc01902h⟩ Article dans une revue hal-01415162v1
The role of tautomers in the UV absorption of urocanic acid Mario Barbatti Physical Chemistry Chemical Physics, 2011, 13 (10), pp.4686--4692. ⟨10.1039/c0cp02142c⟩ Article dans une revue hal-01415210v1
Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)(n) (n = 1-3) clusters in the gas phase: on-the-fly dynamics simulation. Rathawat Daengngern,Nawee Kungwan,Peter Wolschann,Adelia J. A. Aquino,Hans Lischkaet al. Journal of Physical Chemistry A, 2011, 115 (49), pp.14129--36. ⟨10.1021/jp2059936⟩ Article dans une revue hal-01415196v1
Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms Dana Nachtigallova,Adelia J. A. Aquino,Jaroslaw J. Szymczak,Mario Barbatti,Pavel Hobzaet al. Journal of Physical Chemistry A, 2011, 115 (21), pp.5247--5255. ⟨10.1021/jp201327w⟩ Article dans une revue hal-01415211v1
Theoretical study of the excitation spectrum of azomethane Peter G. Szalay,Adelia J. A. Aquino,Mario Barbatti,Hans Lischka Chemical Physics, 2011, 380 (1-3), pp.9--16. ⟨10.1016/j.chemphys.2010.08.013⟩ Article dans une revue istex hal-01415209v1
Influence of the Active Space on CASSCF Nonadiabatic Dynamics Simulations Jaroslaw J. Szymczak,Mario Barbatti,Hans Lischka International Journal of Quantum Chemistry, 2011, 111 (13), pp.3307--3315. ⟨10.1002/qua.22978⟩ Article dans une revue istex hal-01415198v1
Nonadiabatic dynamics with trajectory surface hopping method Mario Barbatti Wiley Interdisciplinary Reviews: Computational Molecular Science, 2011, 1 (4), pp.620--633. ⟨10.1002/wcms.64⟩ Article dans une revue istex hal-01415205v1
Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation Mario Barbatti,Adelia J. A. Aquino,Jaroslaw J. Szymczak,Dana Nachtigallova,Hans Lischka Physical Chemistry Chemical Physics, 2011, 13 (13), pp.6145--6155. ⟨10.1039/c0cp01327g⟩ Article dans une revue hal-01415213v1
Ionization potentials of adenine along the internal conversion pathways Mario Barbatti,Susanne Ullrich Physical Chemistry Chemical Physics, 2011, 13 (34), pp.15492--15500. ⟨10.1039/c1cp21350d⟩ Article dans une revue hal-01415204v1
Ultrafast Dynamics of UV-Excited Imidazole Rachel Crespo-Otero,Mario Barbatti,Hui Yu,Nicholas L. Evans,Susanne Ullrich ChemPhysChem, 2011, 12 (17), pp.3365--3375. ⟨10.1002/cphc.201100453⟩ Article dans une revue istex hal-01415197v1
Cr(CO)(6) photochemistry: Semi-classical study of UV absorption spectral intensities and dynamics of photodissociation Rachel Crespo-Otero,Mario Barbatti The Journal of Chemical Physics, 2011, 134 (16), pp.164305. ⟨10.1063/1.3582914⟩ Article dans une revue hal-01415212v1
The decay mechanism of photoexcited guanine - A nonadiabatic dynamics study Mario Barbatti,Jaroslaw J. Szymczak,Adelia J. A. Aquino,Dana Nachtigallova,Hans Lischka The Journal of Chemical Physics, 2011, 134 (1), pp.014304. ⟨10.1063/1.3521498⟩ Article dans une revue hal-01415206v1
Nonadiabatic Molecular Dynamics Study of the cis-trans Photoisomerization of Azobenzene Excited to the S-1 State Marek Pederzoli,Jiri Pittner,Mario Barbatti,Hans Lischka Journal of Physical Chemistry A, 2011, 115 (41), pp.11136--11143. ⟨10.1021/jp2013094⟩ Article dans une revue hal-01415199v1
Excited-state non-adiabatic dynamics simulations of pyrrole Hans Lischka,Mario Barbatti,Mario Vazdar,Mirjana Eckert-Maksic Molecular Physics, 2009, 107 (08-12), pp.845-854. ⟨10.1080/00268970802665639⟩ Article dans une revue hal-00513244v1
Event by event analysis of collision induced cluster ion fragmentation: sequential monomer evaporation versus fission reactions F. Gobet,B. Farizon,M. Farizon,M.J. Gaillard,S. Loucet al. Physical Review Letters, 2001, 86, pp.4263-4266 Article dans une revue in2p3-00009876v1

Chapitre d'ouvrage (6)

Excited-state dynamics with machine learning Lina Zhang,Arif Ullah,Max Pinheiro Jr,Pavlo Dral,Mario Barbatti Pavlo O. Dral. Quantum Chemistry in the Age of Machine Learning, Elsevier, pp.329-353, 2022, ⟨10.1016/B978-0-323-90049-2.00008-1⟩ Chapitre d'ouvrage hal-03794423v1
Time-Dependent Density Functional Theory: from the Fundamentals to Nonadiabatic Dynamics Miquel Huix-Rotllant,Nicolas Ferré,Mario Barbatti Leticia Gonzalez; Roland Lindh. Quantum Chemistry and Dynamics of Excited States: Methods and Applications, John Wiley & Sons, Inc., In press, 978-1-119-41775-0 Chapitre d'ouvrage hal-03016211v1
Surface Hopping Dynamics with DFT Excited States Mario Barbatti,Rachel Crespo-Otero Ferré, N. and Filatov, M. and HuixRotllant, M. Density-Functional Methods for Excited States, 368, pp.415--444, 2016 Chapitre d'ouvrage hal-01415144v1
Photoinduced Phenomena in Nucleic Acids I Nucleobases in the Gas Phase and in Solvents Preface Mario Barbatti,Antonio Carlos Borin,Susanne Ullrich Barbatti, M. and Borin, A. C. and Ullrich, S. Photoinduced Phenomena in Nucleic Acids I: Nucleobases in the Gas Phase and in Solvents, 355, pp.V--VI, 2015 Chapitre d'ouvrage hal-01415160v1
Photoinduced Processes in Nucleic Acids Mario Barbatti,Antonio Carlos Borin,Susanne Ullrich Barbatti, M. and Borin, A. C. and Ullrich, S. Photoinduced Phenomena in Nucleic Acids I: Nucleobases in the Gas Phase and in Solvents, 355, pp.1--32, 2015 Chapitre d'ouvrage hal-01415161v1
Photoinduced Phenomena in Nucleic Acids II DNA Fragments and Phenomenological Aspects Preface Mario Barbatti,Antonio Carlos Borin,Susanne Ullrich Barbatti, M. and Borin, A. C. and Ullrich, S. Photoinduced Phenomena in Nucleic Acids Ii: Dna Fragments and Phenomenological Aspects, 356, pp.V--VI, 2015 Chapitre d'ouvrage hal-01415159v1

Pré-publication, Document de travail (2)

MELTS: Fully Automated Active Learning for Fewest-Switches Surface Hopping Dynamics Matheus de Oliveira Bispo,Rafael Souza Mattos,Max Pinheiro,Bidhan Chandra Garain,Pavlo O Dralet al. 2025 Pré-publication, Document de travail hal-05359785v1
ULaMDyn: Enhancing Excited-State Dynamics Analysis Through Streamlined Unsupervised Learning Max Pinheiro Jr,Matheus O Bispo,Rafael S Mattos,Mariana Telles Do Casal,Bidhan Chandra Garainet al. 2024 Pré-publication, Document de travail (preprint/prepublication) hal-04820823v1