Publikationen von Mario Barbatti

Zeitschriftenartikel (54)

2013
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
2012
Zeitschriftenartikel
Borges Jr., I.; Barbatti, M.; Aquino, A. J. A.; Lischka, H. Electronic spectra of nitroethylene. International Journal of Quantum Chemistry 2012, 112, 1225–1232.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
2011
Zeitschriftenartikel
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.
Zeitschriftenartikel
Barbatti, M. Nonadiabatic dynamics with trajectory surface hopping method. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE 2011, 1, 620–633.
Zeitschriftenartikel
Barbatti, M. The role of tautomers in the UV absorption of urocanic acid. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2011, 13, 4686–4692.
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