Mario Barbatti

Summary

Affiliation: University of Vienna
Country: Austria

Publications

  1. doi request reprint The UV absorption of nucleobases: semi-classical ab initio spectra simulations
    Mario Barbatti
    Institute for Theoretical Chemistry, University of Vienna, Waehrinegrstrasse 17, A 1090 Vienna, Austria
    Phys Chem Chem Phys 12:4959-67. 2010
  2. ncbi request reprint Ultrafast internal conversion pathway and mechanism in 2-(2'-hydroxyphenyl)benzothiazole: a case study for excited-state intramolecular proton transfer systems
    Mario Barbatti
    Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, A 1090, Vienna, Austria
    Phys Chem Chem Phys 11:1406-15. 2009
  3. doi request reprint UV excitation and radiationless deactivation of imidazole
    Mario Barbatti
    Institute for Theoretical Chemistry, University of Vienna, Wahringerstrasse 17, A 1090 Vienna, Austria
    J Chem Phys 130:034305. 2009
  4. doi request reprint Nonadiabatic deactivation of 9H-adenine: a comprehensive picture based on mixed quantum-classical dynamics
    Mario Barbatti
    Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, 1090 Vienna, Austria
    J Am Chem Soc 130:6831-9. 2008
  5. doi request reprint Nonadiabatic excited-state dynamics of polar pi-systems and related model compounds of biological relevance
    Mario Barbatti
    Institute for Theoretical Chemistry, University of Vienna Waehringerstrasse 17, A 1090, Vienna, Austria
    Phys Chem Chem Phys 10:482-94. 2008
  6. ncbi request reprint Can the nonadiabatic photodynamics of aminopyrimidine be a model for the ultrafast deactivation of adenine?
    Mario Barbatti
    Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, A 1090, Vienna, Austria
    J Phys Chem A 111:2852-8. 2007
  7. pmc Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases
    Mario Barbatti
    Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, A 1090 Vienna, Austria
    Proc Natl Acad Sci U S A 107:21453-8. 2010
  8. pmc Nonadiabatic photodynamics of a retinal model in polar and nonpolar environment
    Matthias Ruckenbauer
    Institute for Theoretical Chemistry, University of Vienna, Währingerstraße 17, 1090 Vienna, Austria
    J Phys Chem A 117:2790-9. 2013
  9. doi request reprint Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation
    Mario Barbatti
    Institute for Theoretical Chemistry, University of Vienna, Vienna, Austria Mario
    Phys Chem Chem Phys 13:6145-55. 2011
  10. doi request reprint Photodynamics of azomethane: a nonadiabatic surface-hopping study
    Bernhard Sellner
    Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, A 1090 Vienna, Austria
    J Phys Chem A 114:8778-85. 2010

Detail Information

Publications19

  1. doi request reprint The UV absorption of nucleobases: semi-classical ab initio spectra simulations
    Mario Barbatti
    Institute for Theoretical Chemistry, University of Vienna, Waehrinegrstrasse 17, A 1090 Vienna, Austria
    Phys Chem Chem Phys 12:4959-67. 2010
    ..It is shown that the semi-classical simulations are able to predict general features of the experimental spectra, including their absolute intensities...
  2. ncbi request reprint Ultrafast internal conversion pathway and mechanism in 2-(2'-hydroxyphenyl)benzothiazole: a case study for excited-state intramolecular proton transfer systems
    Mario Barbatti
    Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, A 1090, Vienna, Austria
    Phys Chem Chem Phys 11:1406-15. 2009
    ..6 ps deactivation to the ground state. After the internal conversion, HBT branches in two populations, one that rapidly closes the proton transfer cycle and another (trans-keto) that takes approximately 100 ps for that step...
  3. doi request reprint UV excitation and radiationless deactivation of imidazole
    Mario Barbatti
    Institute for Theoretical Chemistry, University of Vienna, Wahringerstrasse 17, A 1090 Vienna, Austria
    J Chem Phys 130:034305. 2009
    ..After excitation into the first (1)pipi( *) state, the internal conversion can occur either in this branch of crossing seam or along the NH-dissociation path...
  4. doi request reprint Nonadiabatic deactivation of 9H-adenine: a comprehensive picture based on mixed quantum-classical dynamics
    Mario Barbatti
    Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, 1090 Vienna, Austria
    J Am Chem Soc 130:6831-9. 2008
    ..The results show a two-step process consisting of ultrashort deactivation from S 3 to S 1 and a longer exponential decay step corresponding to the conversion from S 1 to S 0...
  5. doi request reprint Nonadiabatic excited-state dynamics of polar pi-systems and related model compounds of biological relevance
    Mario Barbatti
    Institute for Theoretical Chemistry, University of Vienna Waehringerstrasse 17, A 1090, Vienna, Austria
    Phys Chem Chem Phys 10:482-94. 2008
    ..Finally, we discuss the photodynamics of aminopyrimidine starting in the S1 and S2 states and the conclusions, which can be drawn from this for the interpretation of the adenine dynamics...
  6. ncbi request reprint Can the nonadiabatic photodynamics of aminopyrimidine be a model for the ultrafast deactivation of adenine?
    Mario Barbatti
    Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, A 1090, Vienna, Austria
    J Phys Chem A 111:2852-8. 2007
    ..The electronic structure of the crossing seam has been shown to have the same nature as those of simple biradicaloid systems, a feature which seems to be valid for any cyclic system...
  7. pmc Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases
    Mario Barbatti
    Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, A 1090 Vienna, Austria
    Proc Natl Acad Sci U S A 107:21453-8. 2010
    ....
  8. pmc Nonadiabatic photodynamics of a retinal model in polar and nonpolar environment
    Matthias Ruckenbauer
    Institute for Theoretical Chemistry, University of Vienna, Währingerstraße 17, 1090 Vienna, Austria
    J Phys Chem A 117:2790-9. 2013
    ..These factors cause, especially for MePSB3, a substantial decrease in the lifetime of the excited state despite the steric inhibition by the solvent...
  9. doi request reprint Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation
    Mario Barbatti
    Institute for Theoretical Chemistry, University of Vienna, Vienna, Austria Mario
    Phys Chem Chem Phys 13:6145-55. 2011
    ..A minor fraction deactivate along ππ* regions of the S(1) surface. Sixteen percent of trajectories do not relax to the minimum and deactivate with a time constant of only 13 fs...
  10. doi request reprint Photodynamics of azomethane: a nonadiabatic surface-hopping study
    Bernhard Sellner
    Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, A 1090 Vienna, Austria
    J Phys Chem A 114:8778-85. 2010
    ..Our results favor a statistical model with trans-AZM moving to the ground-state minima before the first CN dissociation takes place. A detailed discussion in comparison to recent experimental and theoretical data is presented...
  11. doi request reprint Is the photoinduced isomerization in retinal protonated Schiff bases a single- or double-torsional process?
    Jaroslaw J Szymczak
    Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, A 1090, Vienna, Austria
    J Phys Chem A 113:11907-18. 2009
    ....
  12. doi request reprint Photodynamics simulations of thymine: relaxation into the first excited singlet state
    Jaroslaw J Szymczak
    Institute for Theoretical Chemistry, University of Vienna, Austria
    J Phys Chem A 113:12686-93. 2009
    ..The present dynamics simulations show that not only the pi(O)pi* S(2) trapping but also the trapping in the npi* S(1) minimum contribute to the elongation of the excited-state lifetime of thymine...
  13. doi request reprint Nonadiabatic excited-state dynamics with hybrid ab initio quantum-mechanical/molecular-mechanical methods: solvation of the pentadieniminium cation in apolar media
    Matthias Ruckenbauer
    Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, A 1090 Vienna, Austria
    J Phys Chem A 114:6757-65. 2010
    ..In the case of PSB3 the n-hexane results resemble closely the gas phase data. MePSB3, however, shows a distinct extension of lifetime due to steric hindering of the torsion around the central bond because of solute-solvent interactions...
  14. doi request reprint Azomethane: nonadiabatic photodynamical simulations in solution
    Matthias Ruckenbauer
    Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, 1090 Vienna, Austria
    J Phys Chem A 114:12585-90. 2010
    ..Lifetimes increase by about 20 fs for both solvents with respect to the 113 fs found for the gas phase. The present subpicosecond dynamics also nicely show an example of the suppression of C-N dissociation by the solvent cage...
  15. doi request reprint Excited-state diproton transfer in [2,2'-bipyridyl]-3,3'-diol: the mechanism is sequential, not concerted
    Felix Plasser
    Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, 1090 Vienna, Austria
    J Phys Chem A 113:8490-9. 2009
    ....
  16. doi request reprint Dynamics starting at a conical intersection: application to the photochemistry of pyrrole
    Bernhard Sellner
    Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, A 1090 Vienna, Austria
    J Chem Phys 131:024312. 2009
    ..The computed structural data correlate well with the experimentally observed dissociation products...
  17. doi request reprint Surface hopping dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer
    Felix Plasser
    Institute for Theoretical Chemistry, University of Vienna, Waehrinegrstrasse 17, A 1090 Vienna, Austria
    J Chem Phys 137:22A514. 2012
    ..The importance of nonadiabatic coupling for the PCET related to the electron transfer was demonstrated by the dynamics simulations...
  18. ncbi request reprint Excited-state properties and environmental effects for protonated schiff bases: a theoretical study
    Adelia J A Aquino
    Institute for Theoretical Chemistry, University of Vienna Waehringerstrasse 17, 1090 Vienna, Austria
    Chemphyschem 7:2089-96. 2006
    ..It is found that its feasibility is significantly enhanced in the excited state as compared to the ground state, which means that a proton transfer could be initiated already at an early step in the photodynamics of PSBs...
  19. ncbi request reprint Simulation of the photodeactivation of formamide in the nO-pi* and pi-pi* states: an ab initio on-the-fly surface-hopping dynamics study
    Ivana Antol
    Division of Organic Chemistry and Biochemistry, Rudjer Boskovic Institute, P O Box 180, HR 10002 Zagreb, Croatia
    J Chem Phys 127:234303. 2007
    ..From fractional occupations of trajectories, lifetimes of formamide were estimated: tau(S(1))=441 fs and tau(S(2))=66 fs...