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 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., Eds.; Topics in Current Chemistry; Springer International Publishing: Switzerland, 2015; Vol. 356.

Barbatti, M.; Crespo-Otero, R. Surface Hopping Dynamics with DFT Excited States; Ferré, N., Filatov, M., Huix-Rotllant, M., Eds.; Ferré, N., Filatov, M., Huix-Rotllant, M., Series Eds.; Topics in Current Chemistry; Springer International Publishing: Cham, 2016; Vol. 368, pp 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; Vol. 355, pp 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., Ed.; Leszczynski, J., Series ed.; Springer Science+Business Media B.V.: Dordrecht, 2012; Vol. 3, pp 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., Eds.; Domcke, W., Yarkony , D. R., Köppel, H., Series Eds.; Advanced Series in Physical Chemistry; World Scientific Publishing: Singapore, 2011; pp 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., Series Eds.; 2012; Vol. 8463, p 846318.