Mario BARBATTI

111

Documents

Affiliations actuelles

258556
56663

Identifiants chercheurs

mario-barbatti
0000-0001-9336-6607
IdRef : 183567315
ResearcherId : F-5647-2014
Google Scholar : https://scholar.google.fr/citations?user=2XyWlWcAAAAJ

Site web

https://www.barbatti.org

Publications

	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 Journal of Chemical Physics, 2024, 160, ⟨10.1063/5.0203636⟩ Article dans une revue hal-04548371v1
	MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows Pavlo O Dral , Fuchun Ge , Yi-Fan Hou , Peikun Zheng , Yuxinxin Chen Journal of Chemical Theory and Computation, inPress, ⟨10.1021/acs.jctc.3c01203⟩ Article dans une revue hal-04430655v1
	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, inPress, ⟨10.1021/acs.jctc.3c01159⟩ Article dans une revue hal-04389834v1
	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
	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, inPress, ⟨10.1039/d3cp00247k⟩ Article dans une revue hal-04029466v1
	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
	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, pp.8771 - 8779. ⟨10.1021/acs.jpclett.3c02134⟩ Article dans une revue hal-04216259v1
	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
	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, inPress, ⟨10.1021/acs.jpca.2c04756⟩ Article dans une revue hal-03778618v1
	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 Amoruso Physical Chemistry Chemical Physics, inPress, ⟨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 Rioux Communications Chemistry, 2022, 5 (141), pp.1-9. ⟨10.1038/s42004-022-00757-6⟩ Article dans une revue hal-03839302v1
	Modeling the heating and cooling of a chromophore after photoexcitation Elizete Ventura , Silmar Andrade Do Monte , Mariana T. Do Casal , Max Pinheiro , Josene Toldo Physical Chemistry Chemical Physics, inPress, ⟨10.1039/d2cp00686c⟩ Article dans une revue hal-03643376v1
	Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states Gabriel Braun , Itamar Borges Jr. , Adelia Aquino , Hans Lischka , Felix Plasser Journal of Chemical Physics, 2022, ⟨10.1063/5.0113908⟩ Article dans une revue hal-03812836v1
	Electron delocalisation in conjugated sulfur heterocycles probed by resonant Auger spectroscopy Jessica Martins , Carlos de Moura , Gildas Goldsztejn , Oksana Travnikova , Renaud Guillemin Physical Chemistry Chemical Physics, 2022, 24, pp.8477-8487. ⟨10.1039/D1CP05910F⟩ Article dans une revue hal-03625285v1
	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
	Defining the Temperature of an Isolated Molecule Mario Barbatti Journal of Chemical Physics, inPress, ⟨10.1063/5.0090205⟩ Article dans une revue hal-03666814v1
	A Hessian free method to prevent zero-point energy leakage in classical trajectories Saikat Mukherjee , Mario Barbatti Journal of Chemical Theory and Computation, inPress, ⟨10.1021/acs.jctc.2c00216⟩ Article dans une revue hal-03693785v1
	Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles Mario Barbatti , Mattia Bondanza , Rachel Crespo-Otero , Baptiste Demoulin , Pavlo O Dral 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 Jouvet Physical Chemistry Chemical Physics, inPress, ⟨10.1039/d2cp01056a⟩ Article dans une revue hal-03666803v1
	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 Aquino Journal of Chemical Physics, 2021, 154 (4), pp.044306. ⟨10.1063/5.0033272⟩ Article dans une revue hal-03126397v1
	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 Horbury Journal of Physical Chemistry Letters, 2021, 12 (1), pp.337 - 344. ⟨10.1021/acs.jpclett.0c03004⟩ Article dans une revue hal-04153255v1
	MLatom 2: An Integrative Platform for Atomistic Machine Learning Pavlo O Dral , Fuchun Ge , Bao-Xin Xue , Yi-Fan Hou , Max Pinheiro Topics in current chemistry, 2021, 379, ⟨10.1007/s41061-021-00339-5⟩ Article dans une revue hal-03256172v1
	Towards developing novel and sustainable molecular light-to-heat converters Temitope T Abiola , Benjamin Rioux , Josene M Toldo , Jimmy Alarcan , Jack M Woolley Chemical Science, 2021, 12, pp.15239-15252. ⟨10.1039/d1sc05077j⟩ Article dans une revue hal-03426788v1
	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
	Choosing the right molecular machine learning potential Max Pinheiro , Fuchun Ge , Nicolas Ferré , Pavlo O Dral , Mario Barbatti Chemical Science, inPress, ⟨10.1039/d1sc03564a⟩ Article dans une revue hal-03354992v1
	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 Niehaus Journal of Physical Chemistry C, 2021, 125 (10), pp.5458-5474. ⟨10.1021/acs.jpcc.0c10762⟩ Article dans une revue hal-03158586v1
	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
	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
	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
	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 Horbury Journal of Physical Chemistry Letters, 2020 Article dans une revue hal-03063764v1
	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
	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 Pitzer Journal of Chemical Physics, 2020, 152 (13), pp.134110. ⟨10.1063/1.5144267⟩ Article dans une revue hal-02612344v1
	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
	Nonadiabatic dynamics in multidimensional complex potential energy surfaces † Fábris Kossoski , Mario Barbatti Chemical Science, 2020, ⟨10.1039/d0sc04197a⟩ Article dans une revue hal-02931944v1
	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 Schüsslbauer Angewandte Chemie International Edition, inPress, ⟨10.1002/anie.202003504⟩ Article dans une revue hal-02908330v1
	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
	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 Barbatti 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
	Dynamics of benzene excimer formation from the parallel-displaced dimer Thiago Messias Cardozo , Andre Pessoa Galliez , Itamar Borges , Felix Plasser , Adelia J A Aquino Physical Chemistry Chemical Physics, 2019, 26, pp.13916-13924. ⟨10.1039/C8CP06354K⟩ Article dans une revue hal-01965447v1
	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 Lima 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 Fang Journal of Physical Chemistry A, 2019, 123 (29), pp.6144-6151. ⟨10.1021/acs.jpca.9b04372⟩ Article dans une revue hal-02288622v1
	On-the-fly dynamics simulations of transient anions F. Kossoski , M. T. Do N. Varella , M. Barbatti Journal of Chemical Physics, 2019, 151 (22), pp.224104. ⟨10.1063/1.5130547⟩ Article dans une revue hal-02612332v1
	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
	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
	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
	Multireference Approaches for Excited States of Molecules Hans Lischka , Dana Nachtigallova , Adélia J A Aquino , Peter G. Szalay , Felix Plasser Chemical Reviews, 2018, 118 (15), pp.7293-7361. ⟨10.1021/acs.chemrev.8b00244⟩ Article dans une revue hal-01965456v1
	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
	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
	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
	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 Ventura Journal of Chemical Theory and Computation, 2018, 14 (9), pp.4844-4855. ⟨10.1021/acs.jctc.8b00457⟩ Article dans une revue hal-01965454v1
	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 Rocha Journal of Physical Chemistry C, 2018, 122 (50), pp.28692-28701. ⟨10.1021/acs.jpcc.8b08945⟩ Article dans une revue hal-01965448v1
	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
	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
	Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods Xing Gao , Shuming Bai , Daniele Fazzi , Thomas Niehaus , Mario Barbatti Journal of Chemical Theory and Computation, 2017, 13 (2), pp.515-524. ⟨10.1021/acs.jctc.6b00915⟩ Article dans une revue hal-02288755v1
	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
	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 Stojanović , Saadullah G Aziz , Rifaat H Hilal , Felix Plasser , Thomas A Niehaus Journal of Chemical Theory and Computation, 2017, 13 (12), pp.5846-5860. ⟨10.1021/acs.jctc.7b01000⟩ Article dans une revue hal-02288771v1
	Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping Ljiljana Stojanovic , Saadullah G. Aziz , Rifaat H. Hilal , Felix Plasser , Thomas A. Niehaus 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
	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
	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
	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
	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 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
	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
	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 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. Bauerfeldt 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
	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 Bauerfeldt Journal of the American Chemical Society, 2016, 138 (1), pp.272-280. ⟨10.1021/jacs.5b10573⟩ Article dans une revue hal-02288610v1
	New Insights into the State Trapping of UV-Excited 2 Thymine 3 Ljiljana Stojanović , Shuming Bai , Jayashree Nagesh , Artur F Izmaylov , Rachel Crespo-Otero Molecules, 2016, 21 (11), pp.1603. ⟨10.3390/molecules21111603⟩ Article dans une revue hal-02288823v1
	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
	New Insights into the State Trapping of UV-Excited Thymine Ljiljana Stojanović , Shuming Bai , Jayashree Nagesh , Artur F. Izmaylov , Rachel Crespo-Otero Molecules, 2016, 21 (11), pp.1603 Article dans une revue hal-01415840v1
	UV excitations of halons Ljiljana Stojanović , Abdulrahman O. Alyoubi , Saadullah G. Aziz , Rifaat H. Hilal , Mario Barbatti Journal of Chemical Physics, 2016, 145 (18), pp.184306. ⟨10.1063/1.4967170⟩ Article dans une revue hal-01415841v1
	UV Excitations of Halons UV Excitations of Halons Ljiljana Stojanović , Abdulrahman O Alyoubi , Saadullah G Aziz , Rifaat H Hilal , Mario Barbatti Journal of Chemical Physics, 2016, 145 (18), pp.184306. ⟨10.1063/1.4967170⟩ Article dans une revue hal-02288821v1
	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
	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 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
	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
	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
	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
	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 hal-01415205v1
	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 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 hal-01415198v1
	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 hal-01415197v1
	Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms Dana Nachtigallova , Adelia J. A. Aquino , Jaroslaw J. Szymczak , Mario Barbatti , Pavel Hobza Journal of Physical Chemistry A, 2011, 115 (21), pp.5247--5255. ⟨10.1021/jp201327w⟩ Article dans une revue hal-01415211v1
	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 Lischka Journal of Physical Chemistry A, 2011, 115 (49), pp.14129--36. ⟨10.1021/jp2059936⟩ Article dans une revue hal-01415196v1
	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
	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
	Cr(CO)(6) photochemistry: Semi-classical study of UV absorption spectral intensities and dynamics of photodissociation Rachel Crespo-Otero , Mario Barbatti 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 Journal of Chemical Physics, 2011, 134 (1), pp.014304. ⟨10.1063/1.3521498⟩ Article dans une revue hal-01415206v1
	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. Louc Physical Review Letters, 2001, 86, pp.4263-4266 Article dans une revue in2p3-00009876v1

	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., 2020, 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

Mario BARBATTI

Publications

Prediction Challenge: Simulating Rydberg Photoexcited Cyclobutanone with Surface Hopping Dynamics based on Different Electronic Structure Methods

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

Recommendations for Velocity Adjustment in Surface Hopping

On the short and long phosphorescence lifetimes of aromatic carbonyls

Surface hopping modeling of charge and energy transfer in active environments

Classification of doubly excited molecular electronic states

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

Understanding the Impact of Symmetrical Substitution on the Photodynamics of Sinapate Esters Using Gas-Phase Ultrafast Spectroscopy

Temperature effects on the internal conversion of excited adenine and adenosine

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

Simulations of molecular photodynamics in long timescales

Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation

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

Direct structural observation of ultrafast photoisomerization dynamics in sinapate esters

Modeling the heating and cooling of a chromophore after photoexcitation

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

Electron delocalisation in conjugated sulfur heterocycles probed by resonant Auger spectroscopy

Using diketopyrrolopyrroles to stabilize double excitation and control internal conversion

Defining the Temperature of an Isolated Molecule

A Hessian free method to prevent zero-point energy leakage in classical trajectories

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

Ultrafast internal conversion without energy crossing

Pre-Dewar structure modulates protonated azaindole photodynamics

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

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

MLatom 2: An Integrative Platform for Atomistic Machine Learning

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

Molecular excited states through a machine learning lens

Choosing the right molecular machine learning potential

How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction’s Architecture

Fewest switches surface hopping with Baeck-An couplings

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

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

Machine Learning for Absorption Cross Sections

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

On-the-fly dynamics simulation of dissociative electron attachment to chloroethane

The Generality of the GUGA MRCI Approach in COLUMBUS for Treating Complex Quantum Chemistry

On the Origin of the Shift Between Vertical Excitation and Band Maximum in Molecular Photoabsorption

Nonadiabatic dynamics in multidimensional complex potential energy surfaces †

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

The Impact of Aggregation on the Photophysics of Spiro-bridged Heterotriangulenes

Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics

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

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

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

Dynamics of benzene excimer formation from the parallel-displaced dimer

Photoinduced Formation of H-bonded Ion Pair in HCFC-133a

Stereoselective Excited-State Isomerization and Decay Paths in cis-Cyclobiazobenzene

On-the-fly dynamics simulations of transient anions

Promoting Intersystem Crossing of Fluorescent Molecule via Single Functional Group Modification

Nonadiabatic dynamics simulations of photoexcited urocanic acid

The effect of hydrogen bonding on the nonadiabatic dynamics of a thymine-water cluster

Multireference Approaches for Excited States of Molecules

Nuclear Ensemble Approach with Importance Sampling

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

Nonadiabatic Excited-State Dynamics with Machine Learning

Mechanism of Enhanced Triplet Decay of Thionucleobase by Glycosylation and Rate-Modulating Strategies

Photochemistry of CF3Cl: Quenching of Charged Fragments Is Caused by Nonadiabatic Effects

High-Resolution Near-Edge X-ray Absorption Fine Structure Study of Condensed Polyacenes

Intersystem crossing dynamics in singly substituted thiouracil studied by time-resolved photoelectron spectroscopy: Micro-environmental effects due to sulfur position

The photophysics of naphthalene dimers controlled by sulfur bridge oxidation

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

Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization

Divide-to-Conquer: A Kinetic Model for Singlet Oxygen Photosensitization

On the Decay of the Triplet State of Thionucleobases

Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping

Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping

Hot and Cold Charge-Transfer Mechanisms in Organic Photovoltaics: Insights into the Excited States of Donor/Acceptor Interfaces

A three-state model for the Photo-Fries rearrangement

Tailoring the Schiff Base Photoswitching -non- adiabatic molecular dynamics study of substituent ef- fect on Excited State Proton Transfer †

Tailoring the Schiff base photoswitching - a non-adiabatic molecular dynamics study of substituent effect on excited state proton transfer

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

Insights on the Auxochromic Properties of the Guanidinium Group

Why Replacing Different Oxygen of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing?

Insights on the Auxochromic Properties of Guanidinium Group

Why Replacing Different Oxygens of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing

Photochemistry of CH3Cl: Dissociation and CH center dot center dot center dot Cl Hydrogen Bond Formation

Steady and time-resolved photoelectron spectra based on nuclear ensembles

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