Publikationen von 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 2011, 13, 6145–6155.

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 2011, 134, 014304.

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

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 2011, 134, 164305.

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

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 2011, 115, 5247–5255.

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 2011, 115, 11136–11143.

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

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

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 2010, 107, 21453–21458.

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 2010, 375, 26–34.

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 2010, 497, 129–134.

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 2010, 132, 8261–8263.

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

Photoinduced Phenomena in Nucleic Acids II: DNA Fragments and Phenomenological Aspects; Barbatti, M., Borin, A. C., Ullrich, S., Hrsg.; Topics in Current Chemistry; Springer International Publishing: Switzerland, 2015; Bd. 356.

Barbatti, M.; Crespo-Otero, R. Surface Hopping Dynamics with DFT Excited States; Ferré, N., Filatov, M., Huix-Rotllant, M., Hrsg.; Ferré, N., Filatov, M., Huix-Rotllant, M., Hrsg.; Topics in Current Chemistry; Springer International Publishing: Cham, 2016; Bd. 368, S 415–444.

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

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; Leszczynski, J., Hrsg.; Leszczynski, J., Hrsg.; Springer Science+Business Media B.V.: Dordrecht, 2012; Bd. 3, S 1175–1213.

Barbatti, M.; Shepard, R.; Lischka, H. Computational and Methodological Elements for Nonadiabatic Trajectory Dynamics Simulations of Molecules. In Conical Intersections: Theory, Computation and Experiment; Domcke, W., Yarkony , D. R., Köppel, H., Hrsg.; Domcke, W., Yarkony , D. R., Köppel, H., Hrsg.; Advanced Series in Physical Chemistry; World Scientific Publishing: Singapore, 2011; S 415–462.

Pederzoli, M.; Pittner, J.; Barbatti, M.; Lischka, H. Cis-trans photoisomerization of azobenzene upon excitation to the S₁ state: an ab initio molecular dynamics and QM/MM study; Dobisz, E. A., Eldada, L. A., Hrsg.; 2012; Bd. 8463, S 846318.