Publications of Mario Barbatti

Sellner, B.; Barbatti, M.; Müller, T.; Domcke, W.; Lischka, H.: Ultrafast non-adiabatic dynamics of ethylene including Rydberg states. Molecular Physics 111 (16-17), pp. 2439 - 2450 (2013)

Boulanger, E.; Anoop, A.; Nachtigallova, D.; Thiel, W.; Barbatti, M.: Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN. Angewandte Chemie: eine Zeitschrift der Gesellschaft Deutscher Chemiker 125 (31), pp. 8158 - 8161 (2013)

Boulanger, E.; Anoop, A.; Nachtigallova, D.; Thiel, W.; Barbatti, M.: Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN. Angewandte Chemie International Edition: a journal of the Gesellschaft Deutscher Chemiker 52 (31), pp. 8000 - 8003 (2013)

Daengngern, R.; Kerdpol, K.; Kungwan, N.; Hannongbua, S.; Barbatti, M.: Dynamics simulations of excited-state triple proton transfer in 7-azaindole complexes with water, water–methanol and methanol. Journal of Photochemistry and Photobiology A: Chemistry 266, pp. 28 - 36 (2013)

Ruckenbauer, M.; Barbatti, M.; Müller, T.; Lischka, H.: Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment. The Journal of Physical Chemistry A 117 (13), pp. 2790 - 2799 (2013)

Crespo-Otero, R.; Mardyukov, A.; Sánchez-García, E.; Barbatti, M.; Sander, W.: Photochemistry of N-Methylformamide: Matrix Isolation and Nonadiabatic Dynamics. ChemPhysChem 14 (4), pp. 827 - 836 (2013)

Sen, K.; Crespo-Otero, R.; Weingart, O.; Thiel, W.; Barbatti, M.: Interfacial States in Donor–Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions. Journal of Chemical Theory and Computation 9 (1), pp. 533 - 542 (2013)

Asturiol, D.; Barbatti, M.: Electronic states of porphycene-O₂ complex and photoinduced singlet O₂ production. The Journal of Chemical Physics 139, pp. 074307-1 - 074307-7 (2013)

Borges Jr., I.; Barbatti, M.; Aquino, A. J. A.; Lischka, H.: Electronic spectra of nitroethylene. International Journal of Quantum Chemistry 112 (4), pp. 1225 - 1232 (2012)

Barbatti, M.; Lan, Z.; Crespo Otero, R.; Szymczak, J.; Lischka, H.; Thiel, W.: Critical Appraisal of Excited-State Nonadiabatic Dynamics Simulations of 9H-Adenine. The Journal of Chemical Physics 137 (22), 22A503, pp. 1 - 14 (2012)

Barbatti, M. C.; Nascimento, M. A. C.: Does the H⁺₅ hydrogen cluster exist in dense interstellar clouds? International Journal of Quantum Chemistry 112 (19), pp. 3169 - 3173 (2012)

Crespo-Otero, R.; Barbatti, M. C.: Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran. Theoretical Chemistry Accounts 131 (6), 1237, p. 1237 (2012)

Homem, M. G. P.; López-Castillo, A.; Barbatti, M. C.; Rosa, L. F. S.; Iza, P.; Cavasso-Filho, R. L.; Farenzena, L. S.; Lee, M. T.; Iga, I.: Experimental and theoretical investigations on photoabsorption and photoionization of trimethylphosphate in the vacuum-ultraviolet energy range. The Journal of Chemical Physics 137 (18), 184305. (2012)

Kungwan, N.; Plasser, F.; Aquino, A. J. A.; Barbatti, M. C.; Wolschann, P.; Lischka, H.: The effect of Hydrogen Bonding on the Excited-State Proton Transfer in 2,(2'-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 14 (25), pp. 9016 - 9025 (2012)

Lan, Z.; Nonell, S.; Barbatti, M. C.: Theoretical Characterization of Absorption and Emission Spectra of an Asymmetric Porphycene. The Journal of Physical Chemistry A 116 (13), pp. 336 - 3376 (2012)

Plasser, F.; Barbatti, M. C.; Aquino, A. J. A.; Lischka, H.: Electronically excited states and photodynamics: a continuing challenge. Theoretical Chemistry Accounts 131 (1), 1073, p. 1073 (2012)

Plasser, F.; Granucci, G.; Pittner, J.; Barbatti, M.; Persico, M.; Lischka, H.: Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer. The Journal of Chemical Physics 137 (22), 22A514 (2012)

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 115 (49), pp. 14129 - 14136 (2011)

Barbatti, M.: Nonadiabatic dynamics with trajectory surface hopping method. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE 1, pp. 620 - 633 (2011)

Barbatti, M.: The role of tautomers in the UV absorption of urocanic acid. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13, pp. 4686 - 4692 (2011)