Publications

Daengngern, R.; Kungwan, N.; Wolschann, P.; Aquino, A. J. A.; Lischka, H.; Barbatti, M. Excited-State Intermolecular Proton Transfer Reactions of 7-Azaindole(MeOH)_n (n = 1 - 3) Clusters in the Gas Phase: On-the-Fly Dynamics Simulation. The Journal of Physical Chemistry A 2011, 115, 14129–14136.

Barbatti, M. Nonadiabatic Dynamics with Trajectory Surface Hopping Method. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE 2011, 1, 620–633.

Barbatti, M. The Role of Tautomers in the UV Absorption of Urocanic Acid. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2011, 13, 4686–4692.

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.; 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.