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Mario BARBATTI

110
Documents
Current affiliations
  • 258556
  • 56663
Researcher identifiers
Web site
  • https://www.barbatti.org

Publications

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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⟩
Journal articles hal-04430655v1
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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⟩
Journal articles hal-04389834v1
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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⟩
Journal articles hal-04183783v1
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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⟩
Journal articles hal-04029466v1
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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⟩
Journal articles hal-04216259v1
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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⟩
Journal articles hal-04005962v1
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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⟩
Journal articles hal-04102333v1
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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⟩
Journal articles hal-03625285v1
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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⟩
Journal articles hal-03790098v1
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Defining the Temperature of an Isolated Molecule

Mario Barbatti
Journal of Chemical Physics, inPress, ⟨10.1063/5.0090205⟩
Journal articles hal-03666814v1
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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, In press, ⟨10.1039/d2cp00686c⟩
Journal articles hal-03643376v1
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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⟩
Journal articles hal-03812836v1
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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, In press, ⟨10.1039/d2cp03238d⟩
Journal articles hal-03760203v1
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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⟩
Journal articles hal-03839302v1
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Ultrafast internal conversion without energy crossing

Saikat Mukherjee , Mario Barbatti
Results in Chemistry, 2022, 4, ⟨10.1016/j.rechem.2022.100521⟩
Journal articles hal-03781329v1
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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⟩
Journal articles hal-03666803v1
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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⟩
Journal articles hal-03693785v1
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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⟩
Journal articles hal-03797941v1
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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⟩
Journal articles hal-03709697v1
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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⟩
Journal articles hal-03778618v1
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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⟩
Journal articles hal-03625294v1
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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⟩
Journal articles hal-03276126v1
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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⟩
Journal articles hal-03249607v1
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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⟩
Journal articles hal-03204599v1
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Choosing the right molecular machine learning potential

Max Pinheiro , Fuchun Ge , Nicolas Ferré , Pavlo O Dral , Mario Barbatti
Chemical Science, inPress, ⟨10.1039/d1sc03564a⟩
Journal articles hal-03354992v1
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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⟩
Journal articles hal-03158586v1
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Molecular excited states through a machine learning lens

Pavlo O Dral , Mario Barbatti
Nature Reviews Chemistry, 2021, ⟨10.1038/s41570-021-00278-1⟩
Journal articles hal-03231653v1
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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⟩
Journal articles hal-03426788v1
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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⟩
Journal articles hal-04153255v1
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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⟩
Journal articles hal-03126397v1
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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⟩
Journal articles hal-03256172v1
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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⟩
Journal articles hal-02908330v1
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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⟩
Journal articles hal-02612347v1
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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⟩
Journal articles hal-02948858v1
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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⟩
Journal articles hal-02612358v1
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Nonadiabatic dynamics in multidimensional complex potential energy surfaces †

Fábris Kossoski , Mario Barbatti
Chemical Science, 2020, ⟨10.1039/d0sc04197a⟩
Journal articles hal-02931944v1
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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⟩
Journal articles hal-02612344v1
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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⟩
Journal articles hal-03812068v1
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Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics

Mario Barbatti
Journal of Chemical Theory and Computation, 2020, ⟨10.1021/acs.jctc.0c00501⟩
Journal articles hal-02908248v1
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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
Journal articles hal-03063764v1
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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⟩
Journal articles hal-02288622v1
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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⟩
Journal articles hal-02612332v1
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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⟩
Journal articles hal-02288785v1
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Dynamics of benzene excimer formation from the parallel-displaced dimer

Thiago Messias Cardozo , Andre Pessoa Galliez , Thiago Messias Cardozo , Andre Pessoa Galliez , Itamar Borges
Physical Chemistry Chemical Physics, 2019
Journal articles hal-01965447v1
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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⟩
Journal articles hal-02288787v1
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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⟩
Journal articles hal-02288617v1
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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⟩
Journal articles hal-02288619v1
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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⟩
Journal articles hal-02288616v1
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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
Journal articles hal-01965457v1
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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
Journal articles hal-01965451v1

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, 2018, ⟨10.1039/c8cp06354k⟩
Journal articles hal-02091872v1
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Nuclear Ensemble Approach with Importance Sampling

Fábris Kossoski , Mario Barbatti
Journal of Chemical Theory and Computation, 2018, 14 (6), pp.3173-3183
Journal articles hal-01965459v1
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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⟩
Journal articles hal-01965458v1
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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⟩
Journal articles hal-01965456v1
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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
Journal articles hal-01965453v1
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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⟩
Journal articles hal-01965448v1
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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⟩
Journal articles hal-01965454v1
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Nonadiabatic dynamics simulations of photoexcited urocanic acid

Deniz Tuna , Lasse Spörkel , Mario Barbatti , Walter Thiel
Chemical Physics, 2018, 515, pp.521-534
Journal articles hal-01965450v1
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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⟩
Journal articles hal-01965455v1
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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⟩
Journal articles hal-02288759v1
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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⟩
Journal articles hal-02288763v1
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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⟩
Journal articles hal-02288764v1
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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⟩
Journal articles hal-02288766v1
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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⟩
Journal articles hal-01774209v1

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⟩
Journal articles hal-02288771v1

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⟩
Journal articles hal-01774190v1
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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⟩
Journal articles hal-02288769v1
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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⟩
Journal articles hal-02288768v1
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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⟩
Journal articles hal-02288755v1
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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⟩
Journal articles hal-02288760v1
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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⟩
Journal articles hal-02288778v1
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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⟩
Journal articles 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⟩
Journal articles hal-01415845v1
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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⟩
Journal articles hal-02288821v1

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
Journal articles 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⟩
Journal articles hal-01415841v1
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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⟩
Journal articles hal-02288606v1
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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⟩
Journal articles hal-02288823v1
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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⟩
Journal articles hal-02288610v1
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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⟩
Journal articles 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⟩
Journal articles hal-01415147v1
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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⟩
Journal articles hal-02288817v1

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⟩
Journal articles hal-01415143v1
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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⟩
Journal articles hal-02288820v1

Why water makes 2-aminopurine fluorescent?

Mario Barbatti , Hans Lischka
Physical Chemistry Chemical Physics, 2015, 17 (23), pp.15452--15459. ⟨10.1039/c5cp01151e⟩
Journal articles hal-01415156v1

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⟩
Journal articles hal-01415151v1

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⟩
Journal articles hal-01415162v1

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⟩
Journal articles hal-01415157v1

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⟩
Journal articles hal-01415155v1
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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⟩
Journal articles hal-02288608v1

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⟩
Journal articles hal-01415199v1

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⟩
Journal articles 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⟩
Journal articles 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⟩
Journal articles 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⟩
Journal articles hal-01415213v1

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⟩
Journal articles 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 Lischka
Journal of Physical Chemistry A, 2011, 115 (49), pp.14129--36. ⟨10.1021/jp2059936⟩
Journal articles hal-01415196v1

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⟩
Journal articles hal-01415211v1

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⟩
Journal articles 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⟩
Journal articles hal-01415206v1

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⟩
Journal articles 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⟩
Journal articles hal-01415197v1
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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⟩
Journal articles hal-00513244v1
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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
Journal articles in2p3-00009876v1
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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⟩
Book sections 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
Book sections 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
Book sections hal-01415144v1

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
Book sections hal-01415159v1

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
Book sections 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
Book sections hal-01415161v1