Publications of Mario Barbatti

Arbelo-González, W.; Crespo-Otero, R.; Barbatti, M.: Steady and Time-Resolved Photoelectron Spectra Based on Nuclear Ensembles. Journal of Chemical Theory and Computation 12 (10), pp. 5037 - 5049 (2016)

Pereira Rodrigues, G.; Ventura, E.; Andrade do Monte, S.; Barbatti, M.: UV-Photoexcitation and Ultrafast Dynamics of HCFC-132b (CF₂ClCH₂Cl). Journal of Computational Chemistry 37 (7), pp. 675 - 683 (2016)

Mancini, D. T.; Sen, K.; Barbatti, M.; Thiel, W.; Ramalho, T. C.: Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers. ChemPhysChem 16 (16), pp. 3444 - 3449 (2015)

Stojanović, L.; Pereira Rodrigues, G.; Aziz, S. G.; Hilal, R. H.; Barbatti, M.: Photochemistry of methyl hypobromite (CH₃OBr): excited states and photoabsorption spectrum. RSC Advances 5, pp. 97003 - 97015 (2015)

Crespo-Otero, R.; Kungwan, N.; Barbatti, M.: Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer. Chemical Science 6 (10), pp. 5762 - 5767 (2015)

Barbatti, M.; Lischka, H.: Why water makes 2-aminopurine fluorescent? Physical Chemistry Chemical Physics 17 (23), pp. 15452 - 15459 (2015)

Fazzi, D.; Barbatti, M.; Thiel, W.: Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics. Physical Chemistry Chemical Physics 17 (12), pp. 7787 - 7799 (2015)

Cardozo, T. M.; Aquino, A. J. A.; Barbatti, M.; Borges, Jr., I.; Lischka, H.: Absorption and Fluorescence Spectra of Poly(p-phenylenevinylene) (PPV) Oligomers: An ab Initio Simulation. The Journal of Physical Chemistry A 119 (9), pp. 1787 - 1795 (2015)

Pereira Rodrigues, G.; Ventura, E.; do Monte, S. A.; Barbatti, M.: Photochemical Deactivation Process of HCFC-133a (C₂H₂F₃Cl): A Nonadiabatic Dynamics Study. The Journal of Physical Chemistry A 118 (51), pp. 12041 - 12049 (2014)

Luzio, A.; Fazzi, D.; Nübling, F.; Matsidik, R.; Straub, A.; Komber, H.; Guissani, E.; Watkins, S. E.; Barbatti, M.; Thiel, W. et al.; Gann, E.; Thomsen, L.; McNeill, C. R.; Caironi, M.; Sommer, M.: Structure–Function Relationships of High-Electron Mobility Naphthalene Diimide Copolymers Prepared Via Direct Arylation. Chemistry of Materials 26 (21), pp. 6233 - 6240 (2014)

Barbatti, M.: Computational Reference Data for the Photochemistry of Cyclobutane Pyrimidine Dimers. ChemPhysChem 15 (15), pp. 3342 - 3354 (2014)

Crespo-Otero, R.; Mardykov, A.; Sanchez-Garcia, E.; Sander, W.; Barbatti, M.: Photo-stability of peptide-bond aggregates: N-methylformamide dimers. Physical Chemistry Chemical Physics 16 (35), pp. 18877 - 18887 (2014)

Barbatti, M.: Photorelaxation Induced by Water–Chromophore Electron Transfer. Journal of the American Chemical Society 136 (29), pp. 10246 - 10249 (2014)

Sen, K.; Crespo-Otero, R.; Thiel, W.; Barbatti, M.: Electronic structure of fullerene-squaraine complexes for photovoltaic devices. Computational & Theoretical Chemistry 1040-1041, pp. 237 - 242 (2014)

West, A. C.; Barbatti, M.; Lischka, H.; Windus, T. L.: Nonadiabatic dynamics study of methaniminium with ORMAS: Challenges of incomplete active spaces in dynamics simulations. Computational & Theoretical Chemistry 1040-1041, pp. 158 - 166 (2014)

Plasser, F.; Crespo-Otero, R.; Pederzoli, M.; Pittner, J.; Lischka, H.; Barbatti, M.: Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study. Journal of Chemical Theory and Computation 10 (4), pp. 1395 - 1405 (2014)

Kungwan, N.; Kerdpol, K.; Daengngern, R.; Hannongbua, S.; Barbatti, M.: Effects of the second hydration shell on excited-state multiple proton transfer: dynamics simulations of 7-azaindole:(H₂O)_1-5 clusters in the gas phase. Theoretical Chemistry Accounts 133, pp. 1480/1 - 1480/11 (2014)

Antol, I.; Glasovac, Z.; Crespo-Otero, R.; Barbatti, M.: Guanidine and guanidinium cation in the excited state—theoretical investigation. The Journal of Chemical Physics 141 (7), pp. 074307/1 - 074307/10 (2014)

Barbatti, M.; Ruckenbauer, M.; Plasser, F.; Pittner, J.; Granucci, G.; Persico, M.; Lischka, H.: Newton-X: a surface-hopping program for nonadiabatic molecular dynamics. WIREs Computational Molecular Science 4 (1), pp. 26 - 33 (2014)

Kungwan, N.; Daengngern, R.; Piansawan, T.; Hannongbua, S.; Barbatti, M.: Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol. Theoretical Chemistry Accounts 132, UNSP 1397 (2013)