Publications of M. Barbatti

Barbatti, M.; Aquino, A. J. A.; Szymczak, J. J.; Nachtigallova, D.; Lischka, H.: Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13, pp. 6145 - 6155 (2011)

Barbatti, M.; Szymczak, J. J.; Aquino, A. J. A.; Nachtigallova, D.; Lischka, H.: The decay mechanism of photoexcited guanine - A nonadiabatic dynamics study. JOURNAL OF CHEMICAL PHYSICS 134, 014304 (2011)

Barbatti, M.; Ullrich, S.: Ionization potentials of adenine along the internal conversion pathways. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13, pp. 15492 - 15500 (2011)

Crespo-Otero, R.; Barbatti, M.: Cr(CO)(6) photochemistry: Semi-classical study of UV absorption spectral intensities and dynamics of photodissociation. Journal of Chemical Physics 134, 164305 (2011)

Crespo-Otero, R.; Barbatti, M.; Yu, H.; Evans, N. L.; Ullrich, S.: Ultrafast Dynamics of UV-Excited Imidazole. CHEMPHYSCHEM 12, pp. 3365 - 3375 (2011)

Nachtigallová, D.; Aquino, A. J. A.; Szymczak, J. J.; Barbatti, M.; Hobza, P.; Lischka, H.: Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms. Journal of Physical Chemistry A 115, pp. 5247 - 5255 (2011)

Pederzoli, M.; Pittner, J.; Barbatti, M.; Lischka, H.: Nonadiabatic Molecular Dynamics Study of the cis-trans Photoisomerization of Azobenzene Excited to the S(1) State. Journal of Physical Chemistry A 115, pp. 11136 - 11143 (2011)

Szalay, P. G.; Aquino, A. J. A.; Barbatti, M.; Lischka, H.: Theoretical study of the excitation spectrum of azomethane. Chemical Physics 380, pp. 9 - 16 (2011)

Szymczak, J. J.; Barbatti, M.; Lischka, H.: Influence of the Active Space on CASSCF Nonadiabatic Dynamics Simulations. International Journal of Quantum Chemistry 111, pp. 3307 - 3315 (2011)

Barbatti, M. C.; Aquino, A. J. A.; Szymczak, 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 107 (50), pp. 21453 - 21458 (2010)

Barbatti, M.; Pittner, J.; Pederzoli, M.; Werner, U.; Mitrić, R.; Bonačić-Koutecký, V.; Lischka, H.: Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy. Chemical Physics 375, pp. 26 - 34 (2010)

Nachtigallová, D.; Barbatti, M.; Szymczak, J. J.; Hobza, P.; Lischka, H.: The photodynamics of 2,4-diaminopyrimidine in comparison with 4-aminopyrimidine: The effect of amino-substitution. Chemical Physics Letters 497, pp. 129 - 134 (2010)

Nachtigallová, D.; Zelený, T.; Ruckenbauer, M.; Müller, T.; Barbatti, M.; Hobza, P.; Lischka, H.: Does Stacking Restrain the Photodynamics of Individual Nucleobases? Journal of the American Chemical Society 132, pp. 8261 - 8263 (2010)

Ruckenbauer, M.; Barbatti, M.; Sellner, B.; Muller, T.; Lischka, H.: Azomethane: Nonadiabatic Photodynamical Simulations in Solution. Journal of Physical Chemistry A 114, pp. 12585 - 12590 (2010)

Barbatti, M.; Borin, A. C.; Ullrich, S. (Eds.): Photoinduced Phenomena in Nucleic Acids II: DNA Fragments and Phenomenological Aspects. Springer International Publishing, Switzerland (2015), 280 pp.

Barbatti, M.; Crespo-Otero, R.: Surface Hopping Dynamics with DFT Excited States. In: Topics in Current Chemistry, Vol. 368, pp. 415 - 444 (Eds. Ferré, N.; Filatov, M.; Huix-Rotllant, M.). Springer International Publishing, Cham (2016)

Barbatti, M.; Borin, A. C.; Ullrich, S.: Photoinduced processes in nucleic acids. In: Topics in Current Chemistry, Vol. 355: Photoinduced Phenomena in Nucleic Acids I, Vol. 355, pp. 1 - 32. Springer International Publishing, Switzerland (2015)

Barbatti, M.; Ruckenbauer, M.; Szymczak, J. J.; Sellner, B.; Vazdar, M.; Antol, I.; Eckert-Maksić, M.; Lischka, H.: Model Systems for Dynamics of π-Conjugated Biomolecules in Excited States. In: Handbook of Computational Chemistry, Vol. 3, pp. 1175 - 1213 (Ed. Leszczynski, J.). Springer Science+Business Media B.V., Dordrecht (2012)

Barbatti, M.; Shepard, R.; Lischka, H.: Computational and Methodological Elements for Nonadiabatic Trajectory Dynamics Simulations of Molecules. In: Conical Intersections: Theory, Computation and Experiment, pp. 415 - 462 (Eds. Domcke, W.; Yarkony , D. R.; Köppel, H.). World Scientific Publishing, Singapore (2011)

Cis-trans photoisomerization of azobenzene upon excitation to the S₁ state: an ab initio molecular dynamics and QM/MM study (Proc. SPIE, 8463). Nanoengineering: Fabrication, Properties, Optics, and Devices IX, San Diego, August 12, 2012. (2012)