Publications

Borges Jr., I.; Barbatti, M.; Aquino, A. J. A.; Lischka, H. Electronic Spectra of Nitroethylene. International Journal of Quantum Chemistry 2012, 112, 1225–1232.

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 2012, 137, 1–14.

Barbatti, M. C.; Nascimento, M. A. C. Does the H⁺₅ Hydrogen Cluster Exist in Dense Interstellar Clouds? International Journal of Quantum Chemistry 2012, 112, 3169–3173.

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 2012, 131, 1237.

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 2012, 137, 184305.

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 2012, 14, 9016–9025.

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

Plasser, F.; Barbatti, M. C.; Aquino, A. J. A.; Lischka, H. Electronically Excited States and Photodynamics: a Continuing Challenge. Theoretical Chemistry Accounts 2012, 131, 1073.

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 2012, 137, 22A514.

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.

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.