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 2013, 111, 2439–2450.

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 2013, 125, 8158–8161.

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 2013, 52, 8000–8003.

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 2013, 266, 28–36.

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 2013, 117, 2790–2799.

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

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 2013, 9, 533–542.

Asturiol, D.; Barbatti, M. Electronic States of Porphycene-O₂ Complex and Photoinduced Singlet O₂ Production. The Journal of Chemical Physics 2013, 139, 074307–074301-074307–074307.

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.

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.