Mario Cesar Barbatti

Mario Barbatti é um especialista no desenvolvimento e aplicação de dinâmica para estudar excitação moleculares. Ele também é o um dos principais desenvolvedores do programa Newton-X. Entre 2015 e 2019, ele ocupou uma cadeira de excelência AMidex na Universidade de Aix Marseille, onde é professor de química desde 2015. Em 2019, ele recebeu uma bolsa avançada da ERC para coordenar o projeto SubNano. Em 2021, ele foi nomeado membro sênior do Institut Universitaire de France e eleito membro da Academia Européia de Ciências. Mario Barbatti obteve o doutorado em Física pela Universidade Federal do Rio de Janeiro em 2001. Em 2008, ele recebeu uma Habilitação (Privatdozent) para lecionar química quântica na Universidade de Viena, onde trabalhou com Hans Lischka entre 2003 e 2010. De 2010 a 2015, ele foi líder de grupo no Max Planck Institut für Kohlenforschung em Mülheim, Alemanha.

Informações coletadas do Lattes em 25/07/2025

Acadêmico

Formação acadêmica

Doutorado em Física

1997 - 2001

Universidade Federal do Rio de Janeiro
Título: Formação de agregados de hidrogênio em torno de cátions atômicos e moleculares
Ginette Jalbert de Castro Faria. Bolsista do(a): Conselho Nacional de Desenvolvimento Científico e Tecnológico, CNPq, Brasil. Palavras-chave: ION MOLECULAR; agregados de hidrogênio; fisica molecular; estrutura molecular; química quântica.Grande área: Ciências Exatas e da TerraGrande Área: Ciências Exatas e da Terra / Área: Química / Subárea: Físico-Química / Especialidade: Química Teórica.

Mestrado em Física

1995 - 1996

Universidade Federal do Rio de Janeiro
Título: Perda de Energia de Ions Rápidos de Hélio em Germânio e Silício sob Regime de Canalização, Ano de Obtenção: 1996
Nelson Velho de Castro Faria.Bolsista do(a): Conselho Nacional de Desenvolvimento Científico e Tecnológico, CNPq, Brasil. Palavras-chave: Física Atômica; Canalização; Perda de Energia; Ions; Germânio; Silício. Grande área: Ciências Exatas e da Terra

Graduação em Física

1991 - 1994

Universidade Federal do Rio de Janeiro

Curso técnico/profissionalizante em Auxiliar em Patologia Clínica

1988 - 1990

Instituto Carlos A Werneck

Pós-doutorado

2008

Livre-docência. , Universität Wien, UNIVIE, Austria. , Título: Ultrafast Molecular Dynamics in Excited States Using Mixed Quantum-Classical Approaches, Ano de obtenção: 2008., Palavras-chave: dinâmica molecular; Estados excitados; química teórica., Grande área: Ciências Exatas e da Terra

2001 - 2003

Pós-Doutorado. , Universidade Federal do Rio de Janeiro, UFRJ, Brasil. , Bolsista do(a): Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do RJ, FAPERJ, Brasil. , Grande área: Ciências Exatas e da Terra, Grande Área: Ciências Exatas e da Terra / Área: Química / Subárea: Físico-Química / Especialidade: Espectroscopia. , Grande Área: Ciências Exatas e da Terra / Área: Química / Subárea: Físico-Química / Especialidade: Química Teórica.

Idiomas

Bandeira representando o idioma Inglês

Compreende Bem, Fala Bem, Lê Bem, Escreve Bem.

Áreas de atuação

Grande área: Ciências Exatas e da Terra / Área: Química / Subárea: Físico-Química/Especialidade: Química Teórica.

Grande área: Ciências Exatas e da Terra / Área: Física / Subárea: Física Atômica e Molecular/Especialidade: Estrutura Eletrônica de Átomos e Moléculas; Teoria.

Grande área: Ciências Exatas e da Terra / Área: Química / Subárea: Físico-Química/Especialidade: Espectroscopia.

Grande área: Ciências Exatas e da Terra / Área: Física / Subárea: Física Atômica e Molecular/Especialidade: Espectros Moleculares e Interações de Fótons com Moléculas.

Organização de eventos

Barbatti, Mario . 2019 Conference on Light and Molecules. 2019. (Congresso).

Barbatti, Mario ; Ferré, Nicolas ; HuixRotllant, Miquel . Excited States: Bridging Scales. 2016. (Congresso).

Barbatti, Mario ; WEINGART, OLIVER . German-Thai Workshop on Photovoltaics. 2015. (Congresso).

Barbatti, Mario ; SAX, A. F. . Workshop on Theoretical Chemistry. 2010. (Congresso).

Barbatti, Mario ; LISCHKA, H ; PERSICO, MAURIZIO ; TULLY, J. C. . Mixed Quantum-Classical Dynamics: Foundations and Application to Photo-Biological Questions. 2008. (Congresso).

Participação em eventos

. Workshop on Theoretical Chemistry. 2004. (Congresso).

. Molecular Quantum Mechanics: Conference in Honor of Nicholas Handy. 2004. (Congresso).

. Central European Symposium on Theoretical Chemistry (CESTC 2004). 2004. (Congresso).

. COST Workshop on Molecular Dynamics: Fundamentals and Recent Developments. 2004. (Congresso).

.COST meeting (D26, WG 0006-02). 2004. (Oficina).

2nd SFB ADLIS Workshop.2nd SFB ADLIS Workshop Semmering, 30 - 31.January. 2004. (Simpósio).

.XII Simpósio Brasileiro de Química Teórica (SBQT). 2003. (Simpósio).

XXVIII Congresso de químicos teóricos de expressão latina QUITEL. XXVIII Congresso de químicos teóricos de expressão latina QUITEL. 2002. (Congresso).

XI Simpósio Brasileiro de Química Teórica. XI Simpósio Brasileiro de Química Teórica. 2001. (Congresso).

XXIV Encontro Nacional de Física da Matéria Condensada. XXIV Encontro Nacional de Física da Matéria Condensada. 2001. (Congresso).

X Simpósio Brasileiro de Química Teórica. X Simpósio Brasileiro de Química Teórica. 1999. (Congresso).

XXII Encontro Nacional de Física da Matéria Condensada. XXII Encontro Nacional de Física da Matéria Condensada. 1999. (Congresso).

Colóqui do Instituto de Física.Conceitos Físicos no Jovem Newton. 1998. (Seminário).

Colóquio.Conceitos Físicos no Jovem Newton. 1998. (Seminário).

Colóquio da Associação de Pós-graduandos do CBPF.Conceitos Físicos no Jovem Newton. 1998. (Seminário).

Palestra.Filosofia Natural no Século XVII. 1998. (Seminário).

XXI Encontro Nacional de Física da Matéria Condensada. XXI Encontro Nacional de Física da Matéria Condensada. 1998. (Congresso).

.Escuela Latinoamericana de Fisica Atomica. 1997. (Outra).

XVIII Congresso Brasileirode Aplicações de Vácuo na Indústria e na Ciência. XVIII Congresso Brasileiro de Aplicações de Vácuo na Indústria e na Ciência. 1997. (Congresso).

XX Encontro Nacional de Física da Matéria Condensada. XX Encontro Nacional de Física da Matéria Condensada. 1997. (Congresso).

XIX Encontro Nacional de Física da Matéria Condensada. XIX Encontro Nacional de Física da Matéria Condensada. 1996. (Congresso).

Participação em bancas

Aluno: Washington Barbosa da SIlva

BARBATTI, M.. Estudo das estruturas vibracionais dos aglomerados Hn+. 2002. Exame de qualificação (Doutorando em Física) - Universidade de Brasília.

Orientou

Ritam Mansour

Nonadiabatic relaxation of DNA fluorescent markers; Início: 2019; Tese (Doutorado em Chimie) - Aix-Marseille Université; (Orientador);

Mariana T

do Casal; Molecular dynamics and electronic structure simulations of photoexcited chromophores in the gas-phase and complex environments; Início: 2019; Tese (Doutorado em Chimie) - Aix-Marseille Université; (Orientador);

Max Pinheiro Jr

Início: 2020; Aix-Marseille Université;

Josene M

Toldo; Início: 2019; Aix-Marseille Université;

Saikat Mukherjee

Início: 2019; Aix-Marseille Université;

Baptiste Demoulin

Computer science support for computational photochemistry; Início: 2019; Orientação de outra natureza; Aix-Marseille Université; (Orientador);

Josene M

Toldo; Photochemistry of aromatic carbamates and derivatives by methods of electronic structure: from photo-Fries rearrangement to pesticide photodegradation; 2014; Tese (Doutorado em Chimie) - Aix-Marseille Université,; Coorientador: Mario Cesar Barbatti;

Gessenildo P

Rodrigues; Nonadiabatic dynamics of photodissociation of chlorofluorocarbons derivatives; 2012; Tese (Doutorado em Chemistry) - Max-Planck-Institut für Kohlenforschung,; Coorientador: Mario Cesar Barbatti;

Daiana T

Mancini; Phenylbenzothiazoles as spectroscopic probes for biomolecules: calculations og structural and electronic properties; 2010; Tese (Doutorado em Chemistry) - Max-Planck-Institut für Kohlenforschung,; Coorientador: Mario Cesar Barbatti;

Prateek Goel

2019; Aix-Marseille Université,; Mario Cesar Barbatti;

[Nome removido após solicitação do usuário]

Vieira de Moura; 2018; Aix-Marseille Université,; Mario Cesar Barbatti;

Fabris Kossoski

2017; Aix-Marseille Université,; Mario Cesar Barbatti;

Wilmer Arbelo

2015; Max-Planck-Institut für Kohlenforschung,; Mario Cesar Barbatti;

Ljiljana Stojanovic

2015; Max-Planck-Institut für Kohlenforschung,; Mario Cesar Barbatti;

Shuming Bai

2015; Aix-Marseille Université,; Mario Cesar Barbatti;

Thibaut Very

2014; Max-Planck-Institut für Kohlenforschung,; Mario Cesar Barbatti;

David Asturiol

2012; Max-Planck-Institut für Kohlenforschung,; Mario Cesar Barbatti;

Rachel Crespo-Otero

2010; Max-Planck-Institut für Kohlenforschung,; Mario Cesar Barbatti;

Produções bibliográficas

  • ABIOLA, TEMITOPE T. ; RODRIGUES, NATÉRCIA D. N. ; HO, CASEY ; COXON, DANIEL J. L. ; HORBURY, MICHAEL D. ; TOLDO, JOSENE M. ; DO CASAL, MARIANA T. ; RIOUX, BENJAMIN ; PEYROT, CÉDRIC ; MENTION, MATTHIEU M. ; BALAGUER, PATRICK ; Barbatti, Mario ; ALLAIS, FLORENT ; STAVROS, VASILIOS G. . New Generation UV-A Filters: Understanding Their Photodynamics on a Human Skin Mimic. Journal of Physical Chemistry Letters , v. 12, p. 337-344, 2021.

  • C. A. VALENTE, DANIEL ; DO CASAL, MARIANA T. ; Barbatti, Mario ; NIEHAUS, THOMAS A. ; AQUINO, ADELIA J. A. ; Lischka, Hans ; CARDOZO, THIAGO M. . Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers. JOURNAL OF CHEMICAL PHYSICS , v. 154, p. 044306, 2021.

  • VARELLA, MÁRCIO T. DO N. ; STOJANOVI', LJILJANA ; VUONG, VAN QUAN ; IRLE, STEPHAN ; NIEHAUS, THOMAS A. ; Barbatti, Mario . How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction?s Architecture. Journal of Physical Chemistry C , v. 125, p. 5458-5474, 2021.

  • DRAL, PAVLO O. ; Barbatti, Mario . Molecular excited states through a machine learning lens. Nature Reviews Chemistry , v. 5, p. 388-405, 2021.

  • Barbatti, Mario . Velocity Adjustment in Surface Hopping: Ethylene as a Case Study of the Maximum Error Caused by Direction Choice. Journal of Chemical Theory and Computation , v. 17, p. 3010-3018, 2021.

  • DRAL, PAVLO O. ; GE, FUCHUN ; XUE, BAO-XIN ; HOU, YI-FAN ; PINHEIRO, MAX ; HUANG, JIANXING ; Barbatti, Mario . MLatom 2: An Integrative Platform for Atomistic Machine Learning. Topics in Current Chemistry , v. 379, p. 27, 2021.

  • T. DO CASAL, MARIANA ; TOLDO, JOSENE M. ; PINHEIRO JR, MAX ; Barbatti, Mario . Fewest switches surface hopping with Baeck-An couplings. Open Research Europe , v. 1, p. 49, 2021.

  • TOLDO, JOSENE M. ; DO CASAL, MARIANA T. ; Barbatti, Mario . Mechanistic Aspects of the Photophysics of UVA Filters Based on Meldrum Derivatives. JOURNAL OF PHYSICAL CHEMISTRY A , v. 125, p. 5499-5508, 2021.

  • PINHEIRO, MAX ; GE, FUCHUN ; Ferré, Nicolas ; DRAL, PAVLO O. ; Barbatti, Mario . Choosing the right molecular machine learning potential. Chemical Science , v. 12, p. 14396-14413, 2021.

  • ABIOLA, TEMITOPE T. ; RIOUX, BENJAMIN ; TOLDO, JOSENE M. ; ALARCAN, JIMMY ; WOOLLEY, JACK M. ; TURNER, MATTHEW A. P. ; COXON, DANIEL J. L. ; TELLES DO CASAL, MARIANA ; PEYROT, CÉDRIC ; MENTION, MATTHIEU M. ; BUMA, WYBREN J. ; ASHFOLD, MICHAEL N. R. ; BRAEUNING, ALBERT ; Barbatti, Mario ; STAVROS, VASILIOS G. ; ALLAIS, FLORENT . Towards developing novel and sustainable molecular light-to-heat converters. Chemical Science , v. 12, p. 15239-15252, 2021.

  • Lischka, Hans SHEPARD, RON MÜLLER, THOMAS SZALAY, PÉTER G. PITZER, RUSSELL M. AQUINO, ADELIA J. A. ARAÚJO DO NASCIMENTO, MAYZZA M. Barbatti, Mario BELCHER, LACHLAN T. BLAUDEAU, JEAN-PHILIPPE BORGES, ITAMAR BROZELL, SCOTT R. CARTER, EMILY A. DAS, ANITA GIDOFALVI, GERGELY González, Leticia HASE, WILLIAM L. KEDZIORA, GARY KERTESZ, MIKLOS KOSSOSKI, FÁBRIS MACHADO, FRANCISCO B. C. MATSIKA, SPIRIDOULA DO MONTE, SILMAR A. NACHTIGALLOVÁ, DANA NIEMAN, REED , et al. OPPEL, MARKUS PARISH, CAROL A. PLASSER, FELIX SPADA, RENE F. K. STAHLBERG, ERIC A. VENTURA, ELIZETE YARKONY, DAVID R. ZHANG, ZHIYONG ; The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry. JOURNAL OF CHEMICAL PHYSICS , v. 152, p. 134110, 2020.

  • SIDDIQUE, FARHAN ; Barbatti, Mario ; CUI, ZHONGHUA ; Lischka, Hans ; AQUINO, ADELIA J. A. . Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene-Tetracyanoethylene Complex as a Prototype. JOURNAL OF PHYSICAL CHEMISTRY A , v. 124, p. 3347-3357, 2020.

  • BAI, SHUMING ; MANSOUR, RITAM ; STOJANOVI', LJILJANA ; TOLDO, JOSENE M. ; Barbatti, Mario . On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption. JOURNAL OF MOLECULAR MODELING , v. 26, p. 107, 2020.

  • KRUG, MARCEL ; WAGNER, MAXIMILIAN ; SCHAUB, TOBIAS A. ; ZHANG, WEN'SHAN ; SCHÜLBAUER, CHRISTOPH M. ; ASCHERL, JOHANNES D. R. ; MÜNICH, PETER W. ; SCHRÖDER, RASMUS R. ; GRÖHN, FRANZISKA ; DRAL, PAVLO O. ; Barbatti, Mario ; GULDI, DIRK M. ; KIVALA, MILAN . The Impact of Aggregation on the Photophysics of Spiro-Bridged Heterotriangulenes. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , v. 59, p. 16233-16240, 2020.

  • Barbatti, Mario . Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics. Journal of Chemical Theory and Computation , v. 16, p. 4849-4856, 2020.

  • XUE, BAO-XIN ; Barbatti, Mario ; DRAL, PAVLO O. . Machine Learning for Absorption Cross Sections. JOURNAL OF PHYSICAL CHEMISTRY A , v. 124, p. 7199-7210, 2020.

  • KOSSOSKI, FÁBRIS ; Barbatti, Mario . Nonadiabatic dynamics in multidimensional complex potential energy surfaces. Chemical Science , v. 11, p. 9827-9835, 2020.

  • CARDOZO, THIAGO MESSIAS ; GALLIEZ, ANDRE PESSOA ; BORGES, ITAMAR ; PLASSER, FELIX ; AQUINO, ADELIA J. A. ; Barbatti, Mario ; Lischka, Hans . Dynamics of benzene excimer formation from the parallel-displaced dimer. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 21, p. 13916-13924, 2019.

  • BAI, SHUMING ; Barbatti, Mario . Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings. Journal of Chemical Theory and Computation , v. 15, p. 1503-1513, 2019.

  • PEREIRA RODRIGUES, GESSENILDO ; LOPES DE LIMA, THAYANA MARIA ; DE ANDRADE, RAILTON BARBOSA ; VENTURA, ELIZETE ; DO MONTE, SILMAR ANDRADE ; Barbatti, Mario . Photoinduced Formation of H-Bonded Ion Pair in HCFC-133a. JOURNAL OF PHYSICAL CHEMISTRY A , v. 123, p. 1953, 2019.

  • LIU, RAN ; GAO, XING ; Barbatti, Mario ; JIANG, JUN ; ZHANG, GUOZHEN . Promoting Intersystem Crossing of a Fluorescent Molecule via Single Functional Group Modification. Journal of Physical Chemistry Letters , v. 10, p. 1388-1393, 2019.

  • POLYAK, IAKOV ; HUTTON, LEWIS ; CRESPO-OTERO, RACHEL ; Barbatti, Mario ; KNOWLES, PETER J. . Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping. Journal of Chemical Theory and Computation , v. 15, p. 3929-3940, 2019.

  • ZHANG, TENG-SHUO ; LI, ZI-WEN ; FANG, QIU ; Barbatti, Mario ; FANG, WEI-HAI ; CUI, GANGLONG . Stereoselective Excited-State Isomerization and Decay Paths in -Cyclobiazobenzene. JOURNAL OF PHYSICAL CHEMISTRY A , v. 123, p. 6144-6151, 2019.

  • LIU, RAN ; YANG, LI ; YANG, TONGTONG ; HUANG, YAN ; Barbatti, Mario ; JIANG, JUN ; ZHANG, GUOZHEN . Modulating Electron Transfer in an Organic Reaction via Chemical Group Modification of the Photocatalyst. Journal of Physical Chemistry Letters , v. 10, p. 5634-5639, 2019.

  • KOSSOSKI, F. ; VARELLA, M. T. DO N. ; BARBATTI, M. . On-the-fly dynamics simulations of transient anions. JOURNAL OF CHEMICAL PHYSICS , v. 151, p. 224104, 2019.

  • KOSSOSKI, FÁBRIS ; Barbatti, Mario . Nuclear Ensemble Approach with Importance Sampling. Journal of Chemical Theory and Computation , v. 14, p. 3173-3183, 2018.

  • CRESPO-OTERO, RACHEL ; Barbatti, Mario . Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics. CHEMICAL REVIEWS , v. 118, p. 7026-7068, 2018.

  • BAI, SHUMING ; Barbatti, Mario . Mechanism of enhanced triplet decay of thionucleobase by glycosylation and rate-modulating strategies. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 20, p. 16428-16436, 2018.

  • Lischka, Hans ; NACHTIGALLOVÁ, DANA ; Aquino, Adélia J. A. ; SZALAY, PÉTER G. ; PLASSER, FELIX ; MACHADO, FRANCISCO B. C. ; Barbatti, Mario . Multireference Approaches for Excited States of Molecules. CHEMICAL REVIEWS , v. 118, p. 7293-7361, 2018.

  • Lischka, Hans ; Barbatti, Mario ; SIDDIQUE, FARHAN ; DAS, ANITA ; AQUINO, ADELIA J.A. . The effect of hydrogen bonding on the nonadiabatic dynamics of a thymine-water cluster. CHEMICAL PHYSICS , v. 515, p. 472-479, 2018.

  • DE MEDEIROS, VANESSA C. ; DE ANDRADE, RAILTON B. ; P. RODRIGUES, GESSENILDO ; BAUERFELDT, GLAUCO F. ; VENTURA, ELIZETE ; Barbatti, Mario ; DO MONTE, SILMAR A. . Photochemistry of CF 3 Cl: Quenching of Charged Fragments Is Caused by Nonadiabatic Effects. Journal of Chemical Theory and Computation , v. 14, p. 4844-4855, 2018.

  • MOHAMADZADE, ABED ; BAI, SHUMING ; Barbatti, Mario ; ULLRICH, SUSANNE . Intersystem crossing dynamics in singly substituted thiouracil studied by time-resolved photoelectron spectroscopy: Micro-environmental effects due to sulfur position. CHEMICAL PHYSICS , v. 515, p. 572-579, 2018.

  • DRAL, PAVLO O. ; Barbatti, Mario ; THIEL, WALTER . Nonadiabatic Excited-State Dynamics with Machine Learning. Journal of Physical Chemistry Letters , v. 9, p. 5660-5663, 2018.

  • TUNA, DENIZ ; SPÖRKEL, LASSE ; Barbatti, Mario ; THIEL, WALTER . Nonadiabatic dynamics simulations of photoexcited urocanic acid. CHEMICAL PHYSICS , v. 515, p. 521-534, 2018.

  • ROCCO, M. L. M. ; HÄMING, M. ; DE MOURA, C. E. V. ; BARBATTI, M. ; ROCHA, A. B. ; SCHÖLL, A. ; UMBACH, E. . High-Resolution Near-Edge X-ray Absorption Fine Structure Study of Condensed Polyacenes. Journal of Physical Chemistry C , v. 122, p. 28692-28701, 2018.

  • GAO, XING ; BAI, SHUMING ; FAZZI, DANIELE ; NIEHAUS, THOMAS ; Barbatti, Mario ; THIEL, WALTER . Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods. Journal of Chemical Theory and Computation , v. 13, p. 515-524, 2017.

  • JANKOWSKA, JOANNA ; Barbatti, Mario ; SADLEJ, JOANNA ; SOBOLEWSKI, ANDRZEJ L. . Tailoring the Schiff base photoswitching - a non-adiabatic molecular dynamics study of substituent effect on excited state proton transfer. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 19, p. 5318-5325, 2017.

  • BAI, SHUMING ; Barbatti, Mario . On the decay of the triplet state of thionucleobases. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 19, p. 12674-12682, 2017.

  • CLIMENT, CLÀUDIA ; Barbatti, Mario ; WOLF, MICHAEL O. ; BARDEEN, CHRISTOPHER J. ; CASANOVA, DAVID . The photophysics of naphthalene dimers controlled by sulfur bridge oxidation. Chemical Science , v. 8, p. 4941-4950, 2017.

  • TOLDO, JOSENE M. ; Barbatti, Mario ; GONÇALVES, PAULO F. B. . A three-state model for the photo-Fries rearrangement. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 19, p. 19103, 2017.

  • FAZZI, DANIELE ; Barbatti, Mario ; THIEL, WALTER . Hot and Cold Charge-Transfer Mechanisms in Organic Photovoltaics: Insights into the Excited States of Donor/Acceptor Interfaces. Journal of Physical Chemistry Letters , v. 8, p. 4727-4734, 2017.

  • BAI, SHUMING ; Barbatti, Mario . Divide-to-Conquer: A Kinetic Model for Singlet Oxygen Photosensitization. Journal of Chemical Theory and Computation , v. 13, p. 5528-5538, 2017.

  • BAI, SHUMING ; Barbatti, Mario . Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization. Journal of Physical Chemistry Letters , v. 8, p. 5456-5460, 2017.

  • STOJANOVI', LJILJANA ; AZIZ, SAADULLAH G. ; HILAL, RIFAAT H. ; PLASSER, FELIX ; NIEHAUS, THOMAS A. ; Barbatti, Mario . Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping. Journal of Chemical Theory and Computation , v. 13, p. 5846-5860, 2017.

  • Barbatti, Mario ; SEN, KAKALI . Effects of different initial condition samplings on photodynamics and spectrum of pyrrole. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY , v. 116, p. 762-771, 2016.

  • DE MEDEIROS, VANESSA C. ; DE ANDRADE, RAILTON B. ; LEITÃO, EZEQUIEL F. V. ; VENTURA, ELIZETE ; BAUERFELDT, GLAUCO F. ; Barbatti, Mario ; DO MONTE, SILMAR A. . Photochemistry of CH 3 Cl: Dissociation and CHCl Hydrogen Bond Formation. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY , v. 138, p. 272-280, 2016.

  • FAZZI, DANIELE ; Barbatti, Mario ; THIEL, WALTER . Unveiling the Role of Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY , v. 138, p. 4502-4511, 2016.

  • BAI, SHUMING ; Barbatti, Mario . Why Replacing Different Oxygens of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing. JOURNAL OF PHYSICAL CHEMISTRY A , v. 120, p. 6342-6350, 2016.

  • Antol, Ivana ; GLASOVAC, ZORAN ; MARGETI', DAVOR ; CRESPO-OTERO, RACHEL ; Barbatti, Mario . Insights on the Auxochromic Properties of the Guanidinium Group. JOURNAL OF PHYSICAL CHEMISTRY A , v. 120, p. 7088-7100, 2016.

  • ARBELO-GONZÁLEZ, WILMER ; CRESPO-OTERO, RACHEL ; Barbatti, Mario . Steady and Time-Resolved Photoelectron Spectra Based on Nuclear Ensembles. Journal of Chemical Theory and Computation , v. 12, p. 5037-5049, 2016.

  • STOJANOVI', LJILJANA ; ALYOUBI, ABDULRAHMAN O. ; AZIZ, SAADULLAH G. ; HILAL, RIFAAT H. ; Barbatti, Mario . UV excitations of halons. JOURNAL OF CHEMICAL PHYSICS , v. 145, p. 184306, 2016.

  • STOJANOVI', LJILJANA ; BAI, SHUMING ; NAGESH, JAYASHREE ; IZMAYLOV, ARTUR ; CRESPO-OTERO, RACHEL ; Lischka, Hans ; Barbatti, Mario . New Insights into the State Trapping of UV-Excited Thymine. MOLECULES , v. 21, p. 1603, 2016.

  • CARDOZO, THIAGO M. ; Aquino, Adélia J. A. ; Barbatti, Mario ; BORGES, ITAMAR ; Lischka, Hans . Absorption and Fluorescence Spectra of Poly( p -phenylenevinylene) (PPV) Oligomers: An ab Initio Simulation. JOURNAL OF PHYSICAL CHEMISTRY A , v. 119, p. 1787-1795, 2015.

  • FAZZI, DANIELE ; Barbatti, Mario ; THIEL, WALTER . Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 17, p. 7787-7799, 2015.

  • Barbatti, Mario ; Lischka, Hans . Why water makes 2-aminopurine fluorescent?. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 17, p. 15452-15459, 2015.

  • CRESPO-OTERO, RACHEL ; KUNGWAN, NAWEE ; Barbatti, Mario . Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer. Chemical Science , v. 6, p. 5762-5767, 2015.

  • MANCINI, DAIANA T. ; SEN, KAKALI ; Barbatti, Mario ; THIEL, WALTER ; RAMALHO, TEODORICO C. . Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers. CHEMPHYSCHEM , v. 16, p. n/a-n/a, 2015.

  • STOJANOVI', LJILJANA ; RODRIGUES, GESSENILDO PEREIRA ; AZIZ, SAADULLAH ; HILAL, RIFAAT H. ; Barbatti, Mario . Photochemistry of methyl hypobromite (CH 3 OBr): excited states and photoabsorption spectrum. RSC Advances , v. 5, p. 97003, 2015.

  • RODRIGUES, GESSENILDO PEREIRA ; VENTURA, ELIZETE ; ANDRADE DO MONTE, SILMAR ; Barbatti, Mario . UV-photoexcitation and ultrafast dynamics of HCFC-132b (CF 2 ClCH 2 Cl). JOURNAL OF COMPUTATIONAL CHEMISTRY , v. 37, p. n/a-n/a, 2015.

  • Barbatti, Mario ; Ruckenbauer, Matthias ; PLASSER, FELIX ; PITTNER, JIRI ; GRANUCCI, GIOVANNI ; PERSICO, MAURIZIO ; Lischka, Hans . Newton- : a surface-hopping program for nonadiabatic molecular dynamics. Wiley Interdisciplinary Reviews-Computational Molecular Science , v. 4, p. 26-33, 2014.

  • SEN, KAKALI ; CRESPO-OTERO, RACHEL ; THIEL, WALTER ; Barbatti, Mario . Electronic structure of fullerene-squaraine complexes for photovoltaic devices. Computational and Theoretical Chemistry , v. 1040-1041, p. 237-242, 2014.

  • WEST, AARON C. ; Barbatti, Mario ; Lischka, Hans ; WINDUS, THERESA L. . Nonadiabatic dynamics study of methaniminium with ORMAS: Challenges of incomplete active spaces in dynamics simulations. Computational and Theoretical Chemistry , v. 1040-1041, p. 158-166, 2014.

  • KUNGWAN, NAWEE ; KERDPOL, KHANITTHA ; DAENGNGERN, RATHAWAT ; HANNONGBUA, SUPA ; Barbatti, Mario . Effects of the second hydration shell on excited-state multiple proton transfer: dynamics simulations of 7-azaindole:(H2O)1-5 clusters in the gas phase. THEORETICAL CHEMISTRY ACCOUNTS , v. 133, p. 1480, 2014.

  • PLASSER, FELIX ; CRESPO-OTERO, RACHEL ; PEDERZOLI, MAREK ; PITTNER, JIRI ; Lischka, Hans ; Barbatti, Mario . Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study. Journal of Chemical Theory and Computation , v. 10, p. 1395-1405, 2014.

  • CRESPO-OTERO, RACHEL ; MARDYKOV, ARTUR ; SANCHEZ-GARCIA, ELSA ; SANDER, WOLFRAM ; Barbatti, Mario . Photo-stability of peptide-bond aggregates: N-methylformamide dimers. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 16, p. 18877-18887, 2014.

  • Antol, Ivana ; GLASOVAC, ZORAN ; CRESPO-OTERO, RACHEL ; Barbatti, Mario . Guanidine and guanidinium cation in the excited state-theoretical investigation. JOURNAL OF CHEMICAL PHYSICS , v. 141, p. 074307, 2014.

  • Barbatti, Mario . Computational Reference Data for the Photochemistry of Cyclobutane Pyrimidine Dimers. CHEMPHYSCHEM , v. 15, p. 3342-3354, 2014.

  • Barbatti, Mario . Photorelaxation Induced by Water-Chromophore Electron Transfer. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY , v. 136, p. 10246-10249, 2014.

  • LUZIO, ALESSANDRO ; FAZZI, DANIELE ; NÜBLING, FRITZ ; MATSIDIK, RUKIYA ; STRAUB, ALEXANDER ; KOMBER, HARTMUT ; GIUSSANI, ESTER ; WATKINS, SCOTT E. ; Barbatti, Mario ; THIEL, WALTER ; GANN, ELIOT ; THOMSEN, LARS ; MCNEILL, CHRISTOPHER R. ; CAIRONI, MARIO ; SOMMER, MICHAEL . Structure-Function Relationships of High-Electron Mobility Naphthalene Diimide Copolymers Prepared Via Direct Arylation. CHEMISTRY OF MATERIALS , v. 26, p. 6233-6240, 2014.

  • PEREIRA RODRIGUES, GESSENILDO ; VENTURA, ELIZETE ; DO MONTE, SILMAR ANDRADE ; Barbatti, Mario . Photochemical Deactivation Process of HCFC-133a (C 2 H 2 F 3 Cl): A Nonadiabatic Dynamics Study. JOURNAL OF PHYSICAL CHEMISTRY A , v. 118, p. 141013115239003, 2014.

  • CRESPO'OTERO, RACHEL ; MARDYUKOV, ARTUR ; SANCHEZ'GARCIA, ELSA ; Barbatti, Mario ; SANDER, WOLFRAM . Photochemistry of -Methylformamide: Matrix Isolation and Nonadiabatic Dynamics. CHEMPHYSCHEM , v. 14, p. 827-836, 2013.

  • SEN, KAKALI ; CRESPO-OTERO, RACHEL ; WEINGART, OLIVER ; THIEL, WALTER ; Barbatti, Mario . Interfacial States in Donor-Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions. Journal of Chemical Theory and Computation , v. 9, p. 533-542, 2013.

  • Ruckenbauer, Matthias ; Barbatti, Mario ; MÜLLER, THOMAS ; Lischka, Hans . Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment. JOURNAL OF PHYSICAL CHEMISTRY A , v. 117, p. 2790-2799, 2013.

  • SELLNER, BERNHARD ; Barbatti, Mario ; MÜLLER, THOMAS ; DOMCKE, WOLFGANG ; Lischka, Hans . Ultrafast non-adiabatic dynamics of ethylene including Rydberg states. MOLECULAR PHYSICS , v. 111, p. 2439-2450, 2013.

  • DAENGNGERN, RATHAWAT ; KERDPOL, KHANITTHA ; KUNGWAN, NAWEE ; HANNONGBUA, SUPA ; Barbatti, Mario . Dynamics simulations of excited-state triple proton transfer in 7-azaindole complexes with water, water-methanol and methanol. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY , v. 266, p. 28-36, 2013.

  • KUNGWAN, NAWEE ; DAENGNGERN, RATHAWAT ; PIANSAWAN, TAMMARAT ; HANNONGBUA, SUPA ; Barbatti, Mario . Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol. THEORETICAL CHEMISTRY ACCOUNTS , v. 132, p. 1397, 2013.

  • ASTURIOL, DAVID ; Barbatti, Mario . Electronic states of porphycene-O complex and photoinduced singlet O production. JOURNAL OF CHEMICAL PHYSICS , v. 139, p. 074307, 2013.

  • BOULANGER, ELIOT ; ANOOP, ANAKUTHIL ; NACHTIGALLOVA, DANA ; THIEL, WALTER ; Barbatti, Mario . Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , v. 52, p. 8000-8003, 2013.

  • BORGES, ITAMAR ; Barbatti, Mario ; AQUINO, ADÉLIA J.A. ; Lischka, Hans . Electronic spectra of nitroethylene. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY , v. 112, p. 1225-1232, 2012.

  • PLASSER, FELIX ; Barbatti, Mario ; Aquino, Adélia J. A. ; Lischka, Hans . Electronically excited states and photodynamics: a continuing challenge. THEORETICAL CHEMISTRY ACCOUNTS , v. 131, p. 1073, 2012.

  • Barbatti, Mario ; NASCIMENTO, MARCO ANTONIO CHAER . Does the H+5 hydrogen cluster exist in dense interstellar clouds?. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY , v. 112, p. 3169-3173, 2012.

  • LAN, ZHENGGANG ; NONELL, SANTI ; Barbatti, Mario . Theoretical Characterization of Absorption and Emission Spectra of an Asymmetric Porphycene. JOURNAL OF PHYSICAL CHEMISTRY A , v. 116, p. 3366-3376, 2012.

  • KUNGWAN, NAWEE ; PLASSER, FELIX ; Aquino, Adélia J. A. ; Barbatti, Mario ; WOLSCHANN, PETER ; Lischka, Hans . The effect of hydrogen bonding on the excited-state proton transfer in 2-(2--hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 14, p. 9016, 2012.

  • CRESPO-OTERO, RACHEL ; Barbatti, Mario . Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran. THEORETICAL CHEMISTRY ACCOUNTS , v. 131, p. 1237, 2012.

  • Barbatti, Mario ; LAN, ZHENGGANG ; CRESPO-OTERO, RACHEL ; Szymczak, Jaroslaw J. ; Lischka, Hans ; THIEL, WALTER . Critical appraisal of excited state nonadiabatic dynamics simulations of 9 -adenine. JOURNAL OF CHEMICAL PHYSICS , v. 137, p. 22A503, 2012.

  • PLASSER, FELIX ; GRANUCCI, GIOVANNI ; PITTNER, JIRI ; Barbatti, Mario ; PERSICO, MAURIZIO ; Lischka, Hans . Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer. JOURNAL OF CHEMICAL PHYSICS , v. 137, p. 22A514, 2012.

  • HOMEM, M. G. P. ; LÓPEZ-CASTILLO, A. ; BARBATTI, M. ; ROSA, L. F. S. ; IZA, P. ; CAVASSO-FILHO, R. L. ; FARENZENA, L. S. ; LEE, M. T. ; IGA, I. . Experimental and theoretical investigations on photoabsorption and photoionization of trimethylphosphate in the vacuum-ultraviolet energy range. JOURNAL OF CHEMICAL PHYSICS , v. 137, p. 184305, 2012.

  • SZALAY, PÉTER G. ; AQUINO, ADELIA J.A. ; Barbatti, Mario ; Lischka, Hans . Theoretical study of the excitation spectrum of azomethane. CHEMICAL PHYSICS , v. 380, p. 9-16, 2011.

  • Szymczak, Jaroslaw J. ; Barbatti, Mario ; Lischka, Hans . Influence of the active space on CASSCF nonadiabatic dynamics simulations. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY , v. 111, p. 3307-3315, 2011.

  • Barbatti, Mario ; Szymczak, Jaroslaw J. ; Aquino, Adélia J. A. ; NACHTIGALLOVÁ, DANA ; Lischka, Hans . The decay mechanism of photoexcited guanine A nonadiabatic dynamics study. JOURNAL OF CHEMICAL PHYSICS , v. 134, p. 014304, 2011.

  • Barbatti, Mario ; Aquino, Adélia J. A. ; Szymczak, Jaroslaw J. ; NACHTIGALLOVÁ, DANA ; Lischka, Hans . Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 13, p. 6145, 2011.

  • Barbatti, Mario . The role of tautomers in the UV absorption of urocanic acid. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 13, p. 4686, 2011.

  • Barbatti, Mario . Nonadiabatic dynamics with trajectory surface hopping method. Wiley Interdisciplinary Reviews-Computational Molecular Science , v. 1, p. 620-633, 2011.

  • CRESPO-OTERO, RACHEL ; Barbatti, Mario . Cr(CO) photochemistry: Semi-classical study of UV absorption spectral intensities and dynamics of photodissociation. JOURNAL OF CHEMICAL PHYSICS , v. 134, p. 164305, 2011.

  • NACHTIGALLOVA', DANA ; AQUINO, ADE'LIA J. A. ; Szymczak, Jaroslaw J. ; Barbatti, Mario ; HOBZA, PAVEL ; Lischka, Hans . Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms. JOURNAL OF PHYSICAL CHEMISTRY A , v. 115, p. 5247-5255, 2011.

  • PEDERZOLI, MAREK ; PITTNER, JI'Í ; Barbatti, Mario ; Lischka, Hans . Nonadiabatic Molecular Dynamics Study of the - Photoisomerization of Azobenzene Excited to the State. JOURNAL OF PHYSICAL CHEMISTRY A , v. 115, p. 11136-11143, 2011.

  • Barbatti, Mario ; ULLRICH, SUSANNE . Ionization potentials of adenine along the internal conversion pathways. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 13, p. 15492, 2011.

  • CRESPO-OTERO, RACHEL ; Barbatti, Mario ; YU, HUI ; EVANS, NICHOLAS L. ; ULLRICH, SUSANNE . Ultrafast Dynamics of UV-Excited Imidazole. CHEMPHYSCHEM , v. 12, p. 3365-3375, 2011.

  • DAENGNGERN, RATHAWAT ; KUNGWAN, NAWEE ; WOLSCHANN, PETER ; Aquino, Adélia J. A. ; Lischka, Hans ; Barbatti, Mario . Excited-State Intermolecular Proton Transfer Reactions of 7-Azaindole(MeOH) ( = 1-3) Clusters in the Gas phase: On-the-Fly Dynamics Simulation. JOURNAL OF PHYSICAL CHEMISTRY A , v. 115, p. 14129-14136, 2011.

  • Barbatti, Mario ; AQUINO, ADELIA J. A. ; Lischka, Hans . The UV absorption of nucleobases: semi-classical ab initio spectra simulations. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 12, p. 4959, 2010.

  • GENGELICZKI, ZSOLT ; CALLAHAN, MICHAEL P. ; SVADLENAK, NATHAN ; PONGOR, CSABA ISTVÁN ; SZTÁRAY, BÁLINT ; MEERTS, LEO ; NACHTIGALLOVÁ, DANA ; HOBZA, PAVEL ; Barbatti, Mario ; Lischka, Hans ; DE VRIES, MATTANJAH S. . Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 12, p. 5375, 2010.

  • LUKE?, VLADIMÍR ; ?OLC, ROLAND ; Barbatti, Mario ; Lischka, Hans ; Kauffmann, Harald-Friedrich . TORSIONAL POTENTIALS AND FULL-DIMENSIONAL SIMULATION OF ELECTRONIC ABSORPTION SPECTRA OF -PHENYLENEVINYLENE OLIGOMERS USING SEMIEMPIRICAL HAMILTONIANS. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY , v. 09, p. 249-263, 2010.

  • NACHTIGALLOVÁ, DANA ; Lischka, Hans ; Szymczak, Jaroslaw J. ; Barbatti, Mario ; HOBZA, PAVEL ; GENGELICZKI, ZSOLT ; PINO, GUSTAVO ; CALLAHAN, MICHAEL P. ; DE VRIES, MATTANJAH S. . The effect of C5 substitution on the photochemistry of uracil. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 12, p. 4924, 2010.

  • SELLNER, BERNHARD ; Ruckenbauer, Matthias ; STAMBOLIC', IVAN ; Barbatti, Mario ; AQUINO, ADELIA J. A. ; Lischka, Hans . Photodynamics of Azomethane: A Nonadiabatic Surface-Hopping Study. JOURNAL OF PHYSICAL CHEMISTRY A , v. 114, p. 8778-8785, 2010.

  • Ruckenbauer, Matthias ; Barbatti, Mario ; MÜLLER, THOMAS ; Lischka, Hans . Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media. JOURNAL OF PHYSICAL CHEMISTRY A , v. 114, p. 6757-6765, 2010.

  • NACHTIGALLOVÁ, DANA ; ZELEN, TOMÁ? ; Ruckenbauer, Matthias ; MÜLLER, THOMAS ; Barbatti, Mario ; HOBZA, PAVEL ; Lischka, Hans . Does Stacking Restrain the Photodynamics of Individual Nucleobases?. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY , v. 132, p. 8261-8263, 2010.

  • ECKERT-MAKSI', MIRJANA ; Vazdar, Mario ; Ruckenbauer, Matthias ; Barbatti, Mario ; MÜLLER, THOMAS ; Lischka, Hans . Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 12, p. 12719, 2010.

  • Barbatti, Mario ; PITTNER, JI'Í ; PEDERZOLI, MAREK ; WERNER, UTE ; MITRI', ROLAND ; BONA ; Lischka, Hans . Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy. CHEMICAL PHYSICS , v. 375, p. 26-34, 2010.

  • NACHTIGALLOVÁ, DANA ; Barbatti, Mario ; Szymczak, Jaroslaw J. ; HOBZA, PAVEL ; Lischka, Hans . The photodynamics of 2,4-diaminopyrimidine in comparison with 4-aminopyrimidine: The effect of amino-substitution. CHEMICAL PHYSICS LETTERS , v. 497, p. 129-134, 2010.

  • BARBATTI, M. ; AQUINO, A. J. A. ; SZYMCZAK, J. J. ; NACHTIGALLOVA, D. ; HOBZA, P. ; LISCHKA, H. . Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA , v. 107, p. 21453-21458, 2010.

  • Ruckenbauer, Matthias ; Barbatti, Mario ; SELLNER, BERNHARD ; MULLER, THOMAS ; Lischka, Hans . Azomethane: Nonadiabatic Photodynamical Simulations in Solution. JOURNAL OF PHYSICAL CHEMISTRY A , v. 114, p. 12585-12590, 2010.

  • Barbatti, Mario ; Aquino, Adélia J. A. ; Lischka, Hans ; SCHRIEVER, CHRISTIAN ; LOCHBRUNNER, STEFAN ; RIEDLE, EBERHARD . Ultrafast internal conversion pathway and mechanism in 2-(2--hydroxyphenyl)benzothiazole: a case study for excited-state intramolecular proton transfer systems. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 11, p. 1406, 2009.

  • Barbatti, Mario ; Lischka, Hans ; SALZMANN, SUSANNE ; MARIAN, CHRISTEL M. . UV excitation and radiationless deactivation of imidazole. JOURNAL OF CHEMICAL PHYSICS , v. 130, p. 034305, 2009.

  • BORGES, ITAMAR ; Aquino, Adélia J. A. ; Barbatti, Mario ; Lischka, Hans . The electronically excited states of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine): Vertical excitations. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY , v. 109, p. 2348-2355, 2009.

  • PLASSER, FELIX ; Barbatti, Mario ; Aquino, Adélia J. A. ; Lischka, Hans . Excited-State Diproton Transfer in [2,2--Bipyridyl]-3,3--diol: the Mechanism Is Sequential, Not Concerted. JOURNAL OF PHYSICAL CHEMISTRY A , v. 113, p. 8490-8499, 2009.

  • SELLNER, BERNHARD ; Barbatti, Mario ; Lischka, Hans . Dynamics starting at a conical intersection: Application to the photochemistry of pyrrole. JOURNAL OF CHEMICAL PHYSICS , v. 131, p. 024312, 2009.

  • Szymczak, Jaroslaw J. ; Barbatti, Mario ; Lischka, Hans . Is the Photoinduced Isomerization in Retinal Protonated Schiff Bases a Single- or Double-Torsional Process?. JOURNAL OF PHYSICAL CHEMISTRY A , v. 113, p. 11907-11918, 2009.

  • Szymczak, Jaroslaw J. ; Barbatti, Mario ; SOO HOO, JASON T. ; ADKINS, JACLYN A. ; WINDUS, THERESA L. ; NACHTIGALLOVA', DANA ; Lischka, Hans . Photodynamics Simulations of Thymine: Relaxation into the First Excited Singlet State. JOURNAL OF PHYSICAL CHEMISTRY A , v. 113, p. 12686-12693, 2009.

  • Vazdar, Mario ; ECKERT-MAKSI', MIRJANA ; Barbatti, Mario ; Lischka, Hans . Excited-state non-adiabatic dynamics simulations of pyrrole. MOLECULAR PHYSICS , v. 107, p. 845-854, 2009.

  • PITTNER, JIRI ; Lischka, Hans ; Barbatti, Mario . Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings. CHEMICAL PHYSICS , v. 356, p. 147-152, 2009.

  • AQUINO, A. J. A. ; PLASSER, FELIX ; Barbatti, Mario ; Lischka, Hans . Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations. Croatica Chemica Acta , v. 82, p. 105-114, 2009.

  • Zechmann, Gunther ; Barbatti, Mario . Photophysics and Deactivation Pathways of Thymine. Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, & General Theory , v. 112, p. 8273-8279, 2008.

  • Szymczak, Jaroslaw J. ; Barbatti, Mario ; Lischka, Hans . Mechanism of Ultrafast Photodecay in Restricted Motions in Protonated Schiff Bases: The Pentadieniminium Cation. Journal of Chemical Theory and Computation , v. 4, p. 1189-1199, 2008.

  • Barbatti, Mario ; Lischka, Hans . Nonadiabatic Deactivation of 9 H -Adenine: A Comprehensive Picture Based on Mixed QuantumClassical Dynamics. Journal of the American Chemical Society , v. 130, p. 6831-6839, 2008.

  • BARBATTI, M ; AQUINO, A ; LISCHKA, H . Theoretical investigation of the mode-specific induced non-radiative decay in 2-pyridone. Chemical Physics , v. 349, p. 278-286, 2008.

  • BARBATTI, M ; BELZ, S ; LEIBSCHER, M ; LISCHKA, H ; MANZ, J . Sensitivity of femtosecond quantum dynamics and control with respect to non-adiabatic couplings: Model simulations for the cistrans isomerization of the dideuterated methaniminium cation. Chemical Physics , v. 350, p. 145-153, 2008.

  • Zechmann, Gunther ; Barbatti, Mario . Ab initio study of the photochemistry of aminopyrimidine. International Journal of Quantum Chemistry , v. 108, p. 1266-1276, 2008.

  • ANTOL, I ; VAZDAR, M ; BARBATTI, M ; ECKERTMAKSIC, M . The effect of protonation on the photodissociation processes in formamide An ab initio surface hopping dynamics study. Chemical Physics , v. 349, p. 308-318, 2008.

  • Barbatti, Mario ; Ruckenbauer, Matthias ; Szymczak, Jaroslaw J. ; Aquino, Adélia J. A. ; Lischka, Hans . Nonadiabatic excited-state dynamics of polar ?-systems and related model compounds of biological relevance. PCCP. Physical Chemistry Chemical Physics , v. 10, p. 482, 2008.

  • SCHRIEVER, C ; BARBATTI, M ; STOCK, K ; AQUINO, A ; TUNEGA, D ; LOCHBRUNNER, S ; RIEDLE, E ; DEVIVIERIEDLE, R ; LISCHKA, H . The interplay of skeletal deformations and ultrafast excited-state intramolecular proton transfer: Experimental and theoretical investigation of 10-hydroxybenzo[h]quinoline. Chemical Physics , v. 347, p. 446-461, 2008.

  • Antol, Ivana ; Barbatti, Mario ; Eckert-Maksi?, Mirjana ; Lischka, Hans . Quantum chemical calculations of electronically excited states: formamide, its protonated form and alkali cation complexes as case studies. Monatshefte für Chemie , v. 139, p. 319-328, 2008.

  • BARBATTI, M ; KOPPEL, H ; SHEPARD, R ; SZALAY, P . Electron correlation and molecular dynamics for excited states and photochemistry. Chemical Physics , v. 349, p. vii-viii, 2008.

  • Lukes?, Vladimi?r ; S?olc, Roland ; BARBATTI, M. ; Elstner, Marcus ; Lischka, Hans ; Kauffmann, Harald-Friedrich . Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach. Journal of Chemical Physics , v. 129, p. 164905, 2008.

  • Antol, Ivana ; Eckert-Maksic?, Mirjana ; Barbatti, Mario ; Lischka, Hans . Simulation of the photodeactivation of formamide in the n[sub O]-?[sup ?] and ?-?[sup ?] states: An ab initio on-the-fly surface-hopping dynamics study. Journal of Chemical Physics , v. 127, p. 234303, 2007.

  • Barbatti, Mario ; Lischka, Hans . Can the Nonadiabatic Photodynamics of Aminopyrimidine Be a Model for the Ultrafast Deactivation of Adenine?. Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, & General Theory , v. 111, p. 2852-2858, 2007.

  • BARBATTI, M ; GRANUCCI, G ; PERSICO, M ; RUCKENBAUER, M ; VAZDAR, M ; ECKERTMAKSIC, M ; LISCHKA, H . The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems. Journal of Photochemistry and Photobiology. A, Chemistry , v. 190, p. 228-240, 2007.

  • Schreiber, Marko ; Barbatti, Mario ; Zilberg, Shmuel ; Lischka, Hans ; González, Leticia . An Ab Initio Study of the Excited States, Isomerization Energy Profiles and Conical Intersections of a Chiral Cyclohexylidene Derivative. JOURNAL OF PHYSICAL CHEMISTRY A , v. 111, p. 238-243, 2007.

  • EUSTATIU, I ; TYLISZCZAK, T ; COOPER, G ; HITCHCOCK, A ; TURCI, C ; ROCHA, A ; BARBATTI, M ; BIELSCHOWSKY, C . Experimental and theoretical study of S 2p and C 1s spectroscopy in CS2. Journal of Electron Spectroscopy and Related Phenomena , v. 156-158, p. 158-163, 2007.

  • TURCI, C ; ROCHA, A ; BARBATTI, M ; BIELSCHOWSKY, C ; EUSTATIU, I ; TYLISZCZAK, T ; COOPER, G ; HITCHCOCK, A . Experimental and theoretical study of S 2p and C 1s generalized oscillator strengths in CS2. Journal of Electron Spectroscopy and Related Phenomena , v. 155, p. 21-27, 2007.

  • Aquino, Adélia J. A. ; Barbatti, Mario ; Lischka, Hans . Excited-State Properties and Environmental Effects for Protonated Schiff Bases: A Theoretical Study. ChemPhysChem , v. 7, p. 2089-2096, 2006.

  • Barbatti, Mario ; Vazdar, Mario ; Aquino, Ade?lia J. A. ; Eckert-Maksic?, Mirjana ; Lischka, Hans . The nonadiabatic deactivation paths of pyrrole. Journal of Chemical Physics , v. 125, p. 164323, 2006.

  • Eckert-Maksic?, Mirjana ; Vazdar, Mario ; Barbatti, Mario ; Lischka, Hans ; Maksic?, Zvonimir B. . Automerization reaction of cyclobutadiene and its barrier height: An ab initio benchmark multireference average-quadratic coupled cluster study. Journal of Chemical Physics , v. 125, p. 064310, 2006.

  • Barbatti, Mario ; Aquino, Adélia J. A. ; Lischka, Hans . Ultrafast two-step process in the non-adiabatic relaxation of the CH 2 NH 2 + molecule. Molecular Physics , v. 104, p. 1053-1060, 2006.

  • ZECHMANN, G ; BARBATTI, M ; LISCHKA, H ; PITTNER, J ; BONACICKOUTECKY, V . Multiple pathways in the photodynamics of a polar ?-bond: A case study of silaethylene. Chemical Physics Letters , v. 418, p. 377-382, 2006.

  • BARBATTI, M. ; GRANUCCI, G ; PERSICO, M ; LISCHKA, H . Semiempirical molecular dynamics investigation of the excited state lifetime of ethylene. CHEMICAL PHYSICS LETTERS , v. 401, p. 276-281, 2005.

  • BARBATTI, M. ; RUCKENBAUER, M ; LISCHKA, H . The photodynamics of ethylene: A surface-hopping study on structural aspects. JOURNAL OF CHEMICAL PHYSICS , v. 122, p. 174307, 2005.

  • BARBATTI, M. ; AQUINO, A ; LISCHKA, H . A Multireference Configuration Interaction Investigation of the Excited-State Energy Surfaces of Fluoroethylene (C H F). JOURNAL OF PHYSICAL CHEMISTRY A , v. 109, p. 5168-5175, 2005.

  • BARBATTI, M. ; ROCHA, A. B. ; BIELSCHOWSKY, C. E. . Young-type interference pattern in molecular inner-shell excitations by electron impact. PHYSICAL REVIEW A , v. 72, p. 32711-32716, 2005.

  • BARBATTI, M. ; ROCHA, A. B. ; BIELSCHOWSKY, C. E. . Generalized oscillator strength for core excitations of nitrous oxide. CHEMICAL PHYSICS , v. 299, p. 83-88, 2004.

  • BARBATTI, M. ; PAIER, J. ; LISCHKA, H. . Photochemistry of ethylene: A multireference configuration interaction investigation of the excited-state energy surfaces. JOURNAL OF CHEMICAL PHYSICS , EUA, v. 121, p. 11614, 2004.

  • BARBATTI, M. ; NASCIMENTO, M. A. C. . Vibrational analysis of small H[sub n][sup +] hydrogen clusters. JOURNAL OF CHEMICAL PHYSICS , v. 119, p. 5444, 2003.

  • BARBATTI, M. ; NASCIMENTO, M. A. C. . On the formation mechanisms of hydrogen ionic clusters. BRAZILIAN JOURNAL OF PHYSICS , v. 33, p. 792-797, 2003.

  • BARBATTI, M. ; JALBERT, GINETTE ; NASCIMENTO, M. A. C. . Clustering of Hydrogen Molecules around a Molecular Cation: The Li 3 + (H 2 ) n Clusters ( n = 1 6). JOURNAL OF PHYSICAL CHEMISTRY A , v. 106, p. 551-555, 2002.

  • HITCHCOCK, A. P. ; JOHNSON, S. ; TYLISZCZAK, T. ; TURCI, C. C. ; BARBATTI, M. ; ROCHA, A. B. ; BIELSCHOWSKY, C. E. . Generalized oscillator strengths for C 1s excitation of acetylene and ethylene. Journal of Electron Spectroscopy and Related Phenomena , v. 123, p. 303, 2002.

  • BARBATTI, M. ; JALBERT, GINETTE ; NASCIMENTO, M. A. C. . The effects of the presence of an alkaline atomic cation in a molecular hydrogen environment. JOURNAL OF CHEMICAL PHYSICS , EUA, v. 114, p. 2213-2218, 2001.

  • BARBATTI, M. ; JALBERT, GINETTE ; NASCIMENTO, M. A. C. . The structure and the thermochemical properties of the H3+(H2)n clusters (n=8-12). JOURNAL OF CHEMICAL PHYSICS , v. 114, p. 7066-7072, 2001.

  • GOBET, F. ; FARIZON, B. ; FARIZON, M. ; GAILLARD, M. J. ; LOUC, S. ; GONÇALVES, N. ; BARBATTI, M. ; LUNA, H. ; JALBERT, GINETTE ; de castro FARIA, N. V. ; BACCHUSMONTABONEL, M. C. ; BUCHET, J. P. ; CARRÉ, M. ; MÄRK, T. D. . Event-by-Event Analysis of Collision-Induced Cluster-Ion Fragmentation: Sequential Monomer Evaporation versus Fission Reactions. PHYSICAL REVIEW LETTERS , v. 86, n.18, p. 4263-4266, 2001.

  • BARBATTI, M. ; JALBERT, GINETTE ; NASCIMENTO, M. A. C. . Isomeric structures and energies of Hn+ clusters ( n =13, 15, and 17). JOURNAL OF CHEMICAL PHYSICS , USA, v. 113, p. 4230-4237, 2000.

  • BARBATTI, M. ; de ASSIS, L. P. G. ; JALBERT, GINETTE ; COELHO, L. F. S. ; BORGES JR, I. ; de castro FARIA, N. V. . Collisional fragmentation of fast HeH + ions: The . PHYSICAL REVIEW A , v. 59, p. 1988-1993, 1999.

  • BARBATTI, M. ; ACQUADRO, J. C. ; DONANGELO, R. J. ; de castro FARIA, N. V. . Dependence on the incident angle of the electronic energy loss of planarly channeled fast ions. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS , v. 149, p. 425-432, 1999.

  • BARBATTI, M. . A Filosofia Natural à Época de Newton. Revista de Ensino de Física (Cessou em 1991. Cont.ISSN 1806-1117 Revista Brasileira de Ensino de Física (Impresso) , v. 21, p. 153, 1999.

  • BARBATTI, M. . Conceitos Físicos e Metafísicos no Jovem Newton: Uma Leitura do de Gravitatione. Revista da Sociedade Brasileira de História da Ciência , v. 17, p. 59, 1997.

  • HuixRotllant, Miquel ; Ferré, Nicolas ; Barbatti, Mario . TimeDependent Density Functional Theory. Quantum Chemistry and Dynamics of Excited States. 1ed.: Wiley, 2020, v. , p. 13-46.

  • Barbatti, Mario ; Borin, Antonio Carlos ; ULLRICH, SUSANNE . Photoinduced Processes in Nucleic Acids. Topics in Current Chemistry. 1ed.: Springer International Publishing, 2014, v. , p. 1-32.

  • Barbatti, Mario ; CRESPO-OTERO, RACHEL . Surface Hopping Dynamics with DFT Excited States. Topics in Current Chemistry. 1ed.: Springer International Publishing, 2014, v. , p. 415-444.

  • Barbatti, Mario ; Ruckenbauer, Matthias ; Szymczak, Jaroslaw J ; SELLNER, BERNHARD ; Vazdar, Mario ; Antol, Ivana ; Eckert-Maksi, Mirjana ; Lischka, Hans . Model Systems for Dynamics of -Conjugated Biomolecules in Excited States. Handbook of Computational Chemistry. 1ed.: Springer Netherlands, 2012, v. , p. 1175-1213.

  • Barbatti, Mario ; SHEPARD, RON ; Lischka, Hans . Computational and Methodological Elements for Nonadiabatic Trajectory Dynamics Simulations of Molecules. Advanced Series in Physical Chemistry. 1ed.: WORLD SCIENTIFIC, 2011, v. , p. 415-462.

  • Eckert-Maksi, Mirjana ; Antol, Ivana ; Vazdar, Mario ; Barbatti, Mario ; Lischka, Hans . Formamide as the Model Compound for Photodissociation Studies of the Peptide Bond. Challenges and Advances in Computational Chemistry and Physics. 1ed.: Springer Netherlands, 2010, v. , p. 77-106.

  • Barbatti, Mario ; SELLNER, BERNHARD ; Aquino, Adélia J. A. ; Lischka, Hans . Nonadiabatic Excited-State Dynamics of Aromatic Heterocycles: Toward the Time-Resolved Simulation of Nucleobases. In: M. K. Shukla< J. Leszczynski. (Org.). Challenges and Advances In Computational Chemistry and Physics. 1ed.: Springer Netherlands, 2008, v. , p. 209-235.

  • Ruckenbauer, Matthias ; Brandic, Ivona ; Benkner, Siegfried ; Gansterer, Wilfried ; Gervasi, Osvaldo ; Barbatti, Mario ; Lischka, Hans . Nonadiabatic Ab Initio Surface-Hopping Dynamics Calculation in a Grid Environment First Experiences. In: O. Gervasi; M. Gavrilova. (Org.). Computational Science and Its Applications ICCSA 2007. 1ed.: Springer Berlin Heidelberg, 2007, v. 4705, p. 281-294.

  • Lischka, Hans ; Aquino, Adélia J. A. ; Barbatti, Mario ; Solimannejad, Mohammad . High-Level Quantum Chemical Methods for the Study of Photochemical Processes. Lecture Notes in Computer Science. 1ed.: Springer Berlin Heidelberg, 2005, v. , p. 1004-1011.

  • PEDERZOLI, MAREK ; PITTNER, JI'Í ; Barbatti, Mario ; Lischka, Hans . photoisomerization of azobenzene upon excitation to the S state: an ab initio molecular dynamics and QM/MM study. In: SPIE NanoScience + Engineering, 2012, San Diego. p. 846318.

  • BARBATTI, M. ; LISCHKA, H . Photochemistry of ethylene: an investigation of excited-state energy surfaces. In: Workshop on Theoretical Chemistry, 2004, Mariapfar, 2004.

  • BARBATTI, M. . Photochemistry of ethylene: Ab initio surfaces and semiempirical on-the-fly molecular dynamics. In: Molecular Quantum Mechanics: Conference in Honor of Nicholas Handy, 2004, Cambridge, 2004.

  • BARBATTI, M. . Photochemistry of ethylene: mapping the seam between the S0 and S1 states. In: Central European Symposium on Theoretical Chemistry (CESTC 2004), 2004, Tihany, Balaton, 2004.

  • ROCHA, A. B. ; BARBATTI, M. ; BIELSCHOWSKY, C. E. . Padrões de interferência na força do oscilador generalizado. In: II Workshop em Física Molecular e Espectroscopia, 2004, Niterói, 2004.

  • BARBATTI, M. ; LISCHKA, H . Photochemistry of ethylene: semiempirical on-the-fly molecular dynamics. In: COST meeting (D26, WG 0006-02), 2004, Budapest, 2004.

  • BARBATTI, M. ; BIELSCHOWSKY, C. E. . Cálculo da força de oscilador generalizada em excitações de camada interna do butadieno e do naftaleno. In: XII Simpósio Brasileiro de Química Teórica (SBQT), 2003, Caxambu, 2003.

  • BARBATTI, M. ; ROCHA, A. B. ; BIELSCHOWSKY, C. E. . Força de oscilador generalizada para excitações de camada interna do óxido nitroso. In: XXVIII Congresso de químicos teóricos de expressão latina QUITEL, 2002, Montevidéo. XXVIII Congresso de químicos teóricos de expressão latina QUITEL, 2002.

  • HITCHCOCK, A. P. ; BARBATTI, M. ; TURCI, C. C. ; BIELSCHOWSKY, C. E. ; ROCHA, A. B. ; LEITÃO, A. A. . Determinação teórica e experimental da força de oscilador generalizada para excitações de camada interna do COS e CS2. In: XI Simpósio Brasileiro de Química Teórica, 2001, Caxambú, 2001.

  • BARBATTI, M. ; JALBERT, GINETTE ; NASCIMENTO, M. A. C. . Formação de agregados de hidrogênio em torno de cátions atômicos e moleculares. In: XXIV Encontro Nacional de Física da Matéria Condensada, 2001, São Lourenço, 2001.

  • BARBATTI, M. ; GONÇALVES, N. ; LUNA, H. ; JALBERT, GINETTE ; de castro FARIA, N. V. ; FARIZON, B. ; FARIZON, M. ; GAILLARD, M. J. ; LOUC, S. . Produção de H2 na colisão de agregados de hidrogênio com átomos de hélio. In: XXII Encontro Nacional de Física da Matéria Condensada, 1999, São Lourenço, 1999.

  • GONÇALVES, N. ; BARBATTI, M. ; LUNA, H. ; JALBERT, GINETTE ; de castro FARIA, N. V. ; FARIZON, B. ; FARIZON, M. ; GAILLARD, M. J. . Produção de H2 + H(n-2)+ a partir da dissociação de Hn+ induzida por colisões. In: X Simpósio Brasileiro de Química Teórica, 1999, Caxambu, 1999.

  • BARBATTI, M. ; de ASSIS, L. P. G. ; JALBERT, GINETTE ; COELHO, L. F. S. ; de castro FARIA, N. V. ; BORGES JR, I. . Formação de H- na fragmentação de ions rápidos HeH+: processos de inibição e curva de energia potencial. In: XXII Encontro Nacional de Física da Matéria Condensada, 1999, São Lourenço, 1999.

  • BARBATTI, M. ; de castro FARIA, N. V. ; DONANGELO, R. J. ; ACQUADRO, J. C. . Dependência sobre o ângulo de incidência da perda de energia eletrônica de ions rápidos planarmente canalizados. In: XXI Encontro Nacional de Física da Matéria Condensada, 1998, Caxambu, 1998.

  • BARBATTI, M. ; de castro FARIA, N. V. ; DONANGELO, R. J. ; ACQUADRO, J. C. . Perda de Energia de Ions de He em Ge e Si sob Regime de Canalização. In: XX Encontro Nacional de Física da Matéria Condensada, 1997, Caxambu, 1997.

  • BARBATTI, M. ; de castro FARIA, N. V. ; DONANGELO, R. J. ; ACQUADRO, J. C. . Perda de energia de ions rápidos de He em Ge e Si sob regime de canalização. In: XVIII Congresso Brasileirode Aplicações de Vácuo na Indústria e na Ciência, 1997, Petrópolis, 1997.

  • GONÇALVES, N. ; LUNA, H. ; BARBATTI, M. ; JALBERT, GINETTE ; de castro FARIA, N. V. ; FARIZON, M. ; FARIZON, B. ; GAILLARD, M. J. . Produção de Fragmentos Neutros e Carregados na Colisão com átomos de He de Hn+. In: XIX Encontro Nacional de Física da Matéria Condensada, 1996, Águas de Lindóia, 1996.

  • Barbatti, Mario . One Billion Faces - Short stories. Marseille: Self published, 2019 (Livro).

Outras produções

GAO, XING ; Barbatti, Mario ; THIEL, WALTER . PySOC: Spin Orbital Couplings for Single Reference Wavefunctions. 2017.

LISCHKA, H. SHEPARD, RON SHAVITT, I. PITZER, RUSSELL M. DALLOS, M. MÜLLER, THOMAS SZALAY, P BROWN, F. B. AHLRICHS, R. BOHM, H. J. CHANG, A. COMEAU, D. C. GDANITZ, R. DACHSEL, H. EHRHARDT, C. ERNZERHOF, M. HOCHTL, P. IRLE, S. KEDZIORA, G. KOVAR, T. PARASUK, V. PEPPER, M. J. M. SCHARF, P. SCHIFFER, H. SCHINDLER, M. , et al. SCHULER, M. SETH, M. STAHLBERG, E. A. ZHAO, J. YABUSHITA, S. ZHANG, Z. Barbatti, Mario MATSIKA, SPIRIDOULA SCHUURMANN, M. YARKONY, DAVID R. BROZELL, SCOTT R. BECK, E. V. BLAUDEAU, J. Ruckenbauer, Matthias SELLNER, BERNHARD Szymczak, Jaroslaw J SPADA, RENE F. K. DAS, ANITA ; COLUMBUS, an ab initio electronic structure program. 2011.

BARBATTI, M ; GRANUCCI, G ; RUCKENBAUER, M ; PITTNER, J ; PERSICO, M ; LISCHKA, H . NEWTON-X. 2007.

Barbatti, Mario . SubNano. 2019; Tema: Projeto ERC AdG SubNano. (Site).

Barbatti, Mario . Light & Molecules. 2014; Tema: Mario Barbatti's Research Group. (Blog).

Barbatti, Mario . Newton-X. 2010; Tema: Programa Newton-X. (Site).

Barbatti, Mario . Newton-X Discussion Forum. 2010; Tema: Newton-X Discussion Forum. (Fórum).

Barbatti, Mario ; Borin, Antonio Carlos ; ULLRICH, SUSANNE . Photoinduced Phenomena in Nucleic Acids I: Nucleobases in the Gas Phase and in Solvents. 2015. (Editoração/Coletânea).

Barbatti, Mario ; Borin, Antonio Carlos ; ULLRICH, SUSANNE . Photoinduced Phenomena in Nucleic Acids II: DNA Fragments and Phenomenological Aspects. 2015. (Editoração/Coletânea).

Barbatti, Mario ; KOPPEL, H ; SHEPARD, RON ; SZALAY, P . Electron correlation and molecular dynamics for excited states and photochemistry. 2008. (Editoração/Coletânea).

Projetos de pesquisa

  • 2021 - Atual

    Theoretical beamlines to time-resolved ultrafast Auger electron spectroscopy, Descrição: Bolsa individual Marie Curie de B. N. C. Tenorio.. , Situação: Em andamento; Natureza: Pesquisa. , Integrantes: Mario Cesar Barbatti - Integrante / Sonia Coriani - Integrante / Bruno Nunes Cabral Tenorio - Coordenador., Financiador(es): European Council - Council of the European Union - Auxílio financeiro.

  • 2019 - Atual

    Boosting Crop Growth using Natural Product and Synthesis Enabled Solar Harvesting, Descrição: BoostCrop represents a novel approach to improve crop yields by protecting plants from cold stress and stimulating their growth under a range of growing conditions. The invention is based on 'molecular heaters'; nature-inspired molecules that absorb light at wavelengths that are either harmful to the plant or not used in photosynthesis, and converting this light energy to heat.. , Situação: Em andamento; Natureza: Pesquisa. , Alunos envolvidos: Mestrado acadêmico: (1) Doutorado: (1) . , Integrantes: Mario Cesar Barbatti - Integrante / TOLDO, JOSENE M. - Integrante / STAVROS, VASILIOS G. - Coordenador / T. DO CASAL, MARIANA - Integrante / M. N. Ashfold - Integrante / Wybren-Jan Buma - Integrante / Keara Franklin - Integrante., Financiador(es): European Council - Council of the European Union - Auxílio financeiro.

  • 2019 - Atual

    Computational Photochemistry in the Long Timescale: Sub-ns Photoprocesses in DNA, Descrição: My goal in the SubNano project is to massively speed up the dynamics simulation of photoexcited molecules to allow addressing sub-nanosecond phenomena (that is, one thousand times above the current limits). The sub-ns methodology will be employed to investigate the long timescale nonadiabatic dynamics of photoinduced processes in nucleic acids, including DNA photostabilization via excitonic processes, biological fluorescent markers, and transient anion formation in DNA repair.. , Situação: Em andamento; Natureza: Pesquisa. , Alunos envolvidos: Mestrado acadêmico: (3) Doutorado: (2) . , Integrantes: Mario Cesar Barbatti - Coordenador / MANSOUR, RITAM - Integrante / PINHEIRO JR, MAX - Integrante / Prateek Goel - Integrante / Saikat Mukherjee - Integrante / Baptiste Demoulin - Integrante., Financiador(es): European Council - Council of the European Union - Auxílio financeiro.

  • 2016 - 2021

    Water split induced by orgranic chromophores, Situação: Concluído; Natureza: Pesquisa. , Integrantes: Mario Cesar Barbatti - Coordenador / BAI, SHUMING - Integrante / KOSSOSKI, FÁBRIS - Integrante / DE MOURA, C. E. V. - Integrante / Christophe Jouvet - Integrante / Gilles Gregoire - Integrante., Financiador(es): Agence Nationale de la Recherche - Auxílio financeiro.

  • 2015 - 2019

    Computational Simulations of Organic Materials with Optical Activity, Situação: Concluído; Natureza: Pesquisa. , Integrantes: Mario Cesar Barbatti - Coordenador / STOJANOVI', LJILJANA - Integrante / BAI, SHUMING - Integrante / KOSSOSKI, FÁBRIS - Integrante / DE MOURA, C. E. V. - Integrante., Financiador(es): Aix-Marseille Université - Auxílio financeiro.

  • 2010 - 2015

    Group Leader Funding, Situação: Concluído; Natureza: Pesquisa. , Integrantes: Mario Cesar Barbatti - Coordenador / CRESPO'OTERO, RACHEL - Integrante / STOJANOVI', LJILJANA - Integrante / ARBELO-GONZÁLEZ, WILMER - Integrante., Financiador(es): Max-Planck-Institut für Kohlenforschung - Auxílio financeiro.

Prêmios

2021

Senior Member of the Institut Universitaire de France, Institut Universitaire de France - IUF.

2021

Elected fellow of the European Academy of Sciences, European Academy of Sciences.

2019

Chaire d'excellence AMIDEX, Univesidade de Aix-Marseille.

1994

Bacharel Cum Laude, Universidade Federal do Rio de Janeiro.

Histórico profissional

Endereço profissional

  • Aix-Marseille Université, Institut de Chimie Radicalaire. , 52 Av. Esc. Normandie-Niemen, Aix Marseille Univ, Site St Jerome, 13397 - Marseille, - França, Telefone: (0033) 041394588, URL da Homepage:

Experiência profissional

2015 - Atual

Aix-Marseille Université

Vínculo: Servidor Público, Enquadramento Funcional: Professor, Regime: Dedicação exclusiva.

Atividades

  • 01/2021

    Conselhos, Comissões e Consultoria, Institut de Chimie Radicalaire.,Cargo ou função, Membre du conseil d'éthique et de déontologie de l'ICR.

  • 09/2018

    Ensino, License de chimie, Nível: Graduação,Disciplinas ministradas, Mathematiques II, Molécules et réactivité, Mécanique quantique 1

  • 08/2018

    Ensino, Master chimie, Nível: Pós-Graduação,Disciplinas ministradas, Laboratoire de modélisation, Simulations numériques 2

  • 09/2015

    Direção e administração, Institut de Chimie Radicalaire.,Cargo ou função, Directeur de groupe de recherche.

  • 09/2015

    Pesquisa e desenvolvimento, Institut de Chimie Radicalaire.,Linhas de pesquisa

2010 - 2015

Max-Planck-Institut für Kohlenforschung

Vínculo: Celetista, Enquadramento Funcional: Group leader, Regime: Dedicação exclusiva.

Atividades

  • 04/2010 - 08/2015

    Direção e administração, Department of Theoretical Chemistry.,Cargo ou função, Group leader.

  • 04/2010 - 08/2015

    Pesquisa e desenvolvimento, Department of Theoretical Chemistry.,Linhas de pesquisa

2003 - 2010

Universitat Wien

Vínculo: Bolsista, Enquadramento Funcional: Pesquisador, Regime: Dedicação exclusiva.

Atividades

  • 11/2003 - 08/2010

    Pesquisa e desenvolvimento, Institute for Theoretical Chemistry.,Linhas de pesquisa

  • 09/2008 - 08/2009

    Ensino, Química, Nível: Pós-Graduação,Disciplinas ministradas, Theoretical photochemistry

  • 09/2005 - 08/2009

    Ensino, Química, Nível: Graduação,Disciplinas ministradas, Computational chemistry

2001 - 2003

Universidade Federal do Rio de Janeiro

Vínculo: Bolsista recém-doutor, Enquadramento Funcional: Pós-doutorado, Carga horária: 40

Atividades

  • 08/2001 - 09/2003

    Ensino, Química, Nível: Graduação,Disciplinas ministradas, Físico-Química III (em parceria com Prof. C.E.Bielschowsky)

  • 02/2001 - 09/2003

    Pesquisa e desenvolvimento, Instituto de Química, Departamento de Físico-Química.,Linhas de pesquisa

  • 03/1999 - 03/2000

    Direção e administração, Instituto de Física, Curso de Pós-Graduação em Física.,Cargo ou função, Membro de colegiado superior.

  • 02/1998 - 12/1999

    Extensão universitária , Reitoria.,Atividade de extensão realizada, Professor de ciências no Curso Supletivo de Primeiro Grau para funcionários da UFRJ.

  • 03/1998 - 03/1999

    Direção e administração, Instituto de Física, Curso de Pós-Graduação em Física.,Cargo ou função, Membro de conselho de unidade.

1999 - 1999

Escola Naval

Vínculo: Outro, Enquadramento Funcional: Professor substituto, Carga horária: 20

Atividades

  • 03/1999 - 12/1999

    Ensino, Formação de Oficiais da Marinha, Nível: Graduação,Disciplinas ministradas, Física I, Física II

2000 - 2001

Universidade do Estado do Rio de Janeiro

Vínculo: Outro, Enquadramento Funcional: Professor substituto, Carga horária: 20

Atividades

  • 02/2000 - 02/2001

    Ensino, Física, Nível: Graduação,Disciplinas ministradas, Física Geral I (Lab e Teo), Física Matemática II

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