Publikationen

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., Hrsg.; Domcke, W., Yarkony , D. R., Köppel, H., Hrsg.; Advanced Series in Physical Chemistry; World Scientific Publishing: Singapore, 2011; S 415–462.