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Mario Barbatti

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Spectrophotometry, Ultraviolet

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Publications

TOP 3
Matthias Ruckenbauer; Thomas Müller; Mario Barbatti; Hans Lischka
Nonadiabatic photodynamics of a retinal model in polar and nonpolar environment.
Rachel Crespo-Otero; Artur Mardyukov; Elsa Sanchez-Garcia; Mario Barbatti; Wolfram Sander
Photochemistry of N-methylformamide: matrix isolation and nonadiabatic dynamics.
Felix Plasser; Mario Barbatti; Giovanni Granucci; Maurizio Persico; Jiri Pittner; Hans Lischka
Surface hopping dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer.

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All Publications

2013: Matthias Ruckenbauer; Thomas Müller; Mario Barbatti; Hans Lischka
Nonadiabatic photodynamics of a retinal model in polar and nonpolar environment.
The journal of physical chemistry. A 2013;117(13):2790-9.
2013: Rachel Crespo-Otero; Artur Mardyukov; Elsa Sanchez-Garcia; Mario Barbatti; Wolfram Sander
Photochemistry of N-methylformamide: matrix isolation and nonadiabatic dynamics.
Chemphyschem : a European journal of chemical physics and physical chemistry 2013;14(4):827-36.
2012: Felix Plasser; Mario Barbatti; Giovanni Granucci; Maurizio Persico; Jiri Pittner; Hans Lischka
Surface hopping dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer.
The Journal of chemical physics 2012;137(22):22A514.
2012: Mario Barbatti; Rachel Crespo-Otero; Zhenggang Lan; Hans Lischka; Jaroslaw J Szymczak; Walter Thiel
Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine.
The Journal of chemical physics 2012;137(22):22A503.
2012: Nawee Kungwan; Adélia J A Aquino; Mario Barbatti; Felix Plasser; Peter Wolschann; Hans Lischka
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 : PCCP 2012;14(25):9016-25.
2012: Zhenggang Lan; Santi Nonell; Mario Barbatti
Theoretical characterization of absorption and emission spectra of an asymmetric porphycene.
The journal of physical chemistry. A 2012;116(13):3366-76.
2011: Rachel Crespo-Otero; Nicholas L Evans; Mario Barbatti; Hui Yu; Susanne Ullrich
Ultrafast dynamics of UV-excited imidazole.
Chemphyschem : a European journal of chemical physics and physical chemistry 2011;12(17):3365-75.
2011: Marek Pederzoli; Jiří Pittner; Mario Barbatti; Hans Lischka
Nonadiabatic molecular dynamics study of the cis-trans photoisomerization of azobenzene excited to the S1 state.
The journal of physical chemistry. A 2011;115(41):11136-43.
2011: Mario Barbatti; Susanne Ullrich
Ionization potentials of adenine along the internal conversion pathways.
Physical chemistry chemical physics : PCCP 2011;13(34):15492-500.
2011: Rachel Crespo-Otero; Mario Barbatti
Cr(CO)6 photochemistry: semi-classical study of UV absorption spectral intensities and dynamics of photodissociation.
The Journal of chemical physics 2011;134(16):164305.
2011: Mario Barbatti; Adélia J A Aquino; Jaroslaw J Szymczak; Dana Nachtigallová; Hans Lischka
Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation.
Physical chemistry chemical physics : PCCP 2011;13(13):6145-55.
2011: Mario Barbatti
The role of tautomers in the UV absorption of urocanic acid.
Physical chemistry chemical physics : PCCP 2011;13(10):4686-92.
2011: Mario Barbatti; Jaroslaw J Szymczak; Adélia J A Aquino; Dana Nachtigallová; Hans Lischka
The decay mechanism of photoexcited guanine - a nonadiabatic dynamics study.
The Journal of chemical physics 2011;134(1):014304.
2010: Mario Barbatti; Adélia J A Aquino; Jaroslaw J Szymczak; Dana Nachtigallová; Pavel Hobza; Hans Lischka
Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases.
Proceedings of the National Academy of Sciences of the United States of America 2010;107(50):21453-8.
2010: Matthias Ruckenbauer; Mario Barbatti; Bernhard Sellner; Thomas Muller; Hans Lischka
Azomethane: nonadiabatic photodynamical simulations in solution.
The journal of physical chemistry. A 2010;114(48):12585-90.
2010: Mirjana Eckert-Maksić; Mario Vazdar; Matthias Ruckenbauer; Mario Barbatti; Thomas Müller; Hans Lischka
Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method.
Physical chemistry chemical physics : PCCP 2010;12(39):12719-26.
2010: Bernhard Sellner; Matthias Ruckenbauer; Ivan Stambolić; Mario Barbatti; Adélia J A Aquino; Hans Lischka
Photodynamics of azomethane: a nonadiabatic surface-hopping study.
The journal of physical chemistry. A 2010;114(33):8778-85.
2010: Matthias Ruckenbauer; Mario Barbatti; Thomas Müller; Hans Lischka
Nonadiabatic excited-state dynamics with hybrid ab initio quantum-mechanical/molecular-mechanical methods: solvation of the pentadieniminium cation in apolar media.
The journal of physical chemistry. A 2010;114(25):6757-65.
2010: Dana Nachtigallová; Tomás Zelený; Matthias Ruckenbauer; Thomas Müller; Mario Barbatti; Pavel Hobza; Hans Lischka
Does stacking restrain the photodynamics of individual nucleobases?
Journal of the American Chemical Society 2010;132(24):8261-3.
2010: Mario Barbatti; Adélia J A Aquino; Hans Lischka
The UV absorption of nucleobases: semi-classical ab initio spectra simulations.
Physical chemistry chemical physics : PCCP 2010;12(19):4959-67.
2010: Dana Nachtigallová; Hans Lischka; Jaroslaw J Szymczak; Mario Barbatti; Pavel Hobza; Zsolt Gengeliczki; Gustavo Pino; Michael P Callahan; Mattanjah de vries
The effect of C5 substitution on the photochemistry of uracil.
Physical chemistry chemical physics : PCCP 2010;12(19):4924-33.
2010: Zsolt Gengeliczki; Michael P Callahan; Nathan Svadlenak; Csaba István Pongor; Bálint Sztáray; Leo Meerts; Dana Nachtigallová; Pavel Hobza; Mario Barbatti; Hans Lischka; Mattanjah de vries
Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine.
Physical chemistry chemical physics : PCCP 2010;12(20):5375-88.
2009: Jaroslaw J Szymczak; Mario Barbatti; Jason T Soo Hoo; Jaclyn A Adkins; Theresa L Windus; Dana Nachtigallová; Hans Lischka
Photodynamics simulations of thymine: relaxation into the first excited singlet state.
The journal of physical chemistry. A 2009;113(45):12686-93.
2009: Jaroslaw J Szymczak; Mario Barbatti; Hans Lischka
Is the photoinduced isomerization in retinal protonated Schiff bases a single- or double-torsional process?
The journal of physical chemistry. A 2009;113(43):11907-18.
2009: Felix Plasser; Mario Barbatti; Adélia J A Aquino; Hans Lischka
Excited-state diproton transfer in [2,2'-bipyridyl]-3,3'-diol: the mechanism is sequential, not concerted.
The journal of physical chemistry. A 2009;113(30):8490-9.
2009: Bernhard Sellner; Mario Barbatti; Hans Lischka
Dynamics starting at a conical intersection: application to the photochemistry of pyrrole.
The Journal of chemical physics 2009;131(2):024312.
2009: Mario Barbatti; Adélia J A Aquino; Hans Lischka; Christian Schriever; Stefan Lochbrunner; Eberhard Riedle
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 : PCCP 2009;11(9):1406-15.
2009: Mario Barbatti; Hans Lischka; Susanne Salzmann; Christel M Marian
UV excitation and radiationless deactivation of imidazole.
The Journal of chemical physics 2009;130(3):034305.
2008: Vladimír Lukes; Roland Solc; Mario Barbatti; Marcus Elstner; Hans Lischka; Harald-Friedrich Kauffmann
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.
The Journal of chemical physics 2008;129(16):164905.
2008: Gunther Zechmann; Mario Barbatti
Photophysics and deactivation pathways of thymine.
The journal of physical chemistry. A 2008;112(36):8273-9.
2008: Mario Barbatti; Hans Lischka
Nonadiabatic deactivation of 9H-adenine: a comprehensive picture based on mixed quantum-classical dynamics.
Journal of the American Chemical Society 2008;130(21):6831-9.
2008: Mario Barbatti; Matthias Ruckenbauer; Jaroslaw J Szymczak; Adélia J A Aquino; Hans Lischka
Nonadiabatic excited-state dynamics of polar pi-systems and related model compounds of biological relevance.
Physical chemistry chemical physics : PCCP 2008;10(4):482-94.
2007: Ivana Antol; Mirjana Eckert-Maksić; Mario Barbatti; Hans Lischka
Simulation of the photodeactivation of formamide in the nO-pi* and pi-pi* states: an ab initio on-the-fly surface-hopping dynamics study.
The Journal of chemical physics 2007;127(23):234303.
2007: Mario Barbatti; Hans Lischka
Can the nonadiabatic photodynamics of aminopyrimidine be a model for the ultrafast deactivation of adenine?
The journal of physical chemistry. A 2007;111(15):2852-8.
2007: Marko Schreiber; Mario Barbatti; Shmuel Zilberg; Hans Lischka; Leticia Gonzalez
An ab initio study of the excited States, isomerization energy profiles and conical intersections of a chiral cyclohexylidene derivative.
The journal of physical chemistry. A 2007;111(2):238-43.
2006: Mario Barbatti; Mario Vazdar; Adélia J A Aquino; Mirjana Eckert-Maksić; Hans Lischka
The nonadiabatic deactivation paths of pyrrole.
The Journal of chemical physics 2006;125(16):164323.
2006: Adélia J A Aquino; Mario Barbatti; Hans Lischka
Excited-state properties and environmental effects for protonated schiff bases: a theoretical study.
Chemphyschem : a European journal of chemical physics and physical chemistry 2006;7(10):2089-96.
2006: Mirjana Eckert-Maksić; Mario Vazdar; Mario Barbatti; Hans Lischka; Zvonimir B Maksić
Automerization reaction of cyclobutadiene and its barrier height: an ab initio benchmark multireference average-quadratic coupled cluster study.
The Journal of chemical physics 2006;125(6):64310.
2005: Mario Barbatti; Adélia J A Aquino; Hans Lischka
A multireference configuration interaction investigation of the excited-state energy surfaces of fluoroethylene (C2H3F).
The journal of physical chemistry. A 2005;109(23):5168-75.
2005: Mario Barbatti; M Ruckenbauer; Hans Lischka
The photodynamics of ethylene: a surface-hopping study on structural aspects.
The Journal of chemical physics 2005;122(17):174307.
2004: Mario Barbatti; Joachim Paier; Hans Lischka
Photochemistry of ethylene: a multireference configuration interaction investigation of the excited-state energy surfaces.
The Journal of chemical physics 2004;121(23):11614-24.