Publikationen

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

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

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 2015, 16, 3444–3449.

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 2015, 5, 97003–97015.

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

Barbatti, M.; Lischka, H. Why water makes 2-aminopurine fluorescent? Physical Chemistry Chemical Physics 2015, 17, 15452–15459.

Fazzi, D.; Barbatti, M.; Thiel, W. Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics. Physical Chemistry Chemical Physics 2015, 17, 7787–7799.

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 2015, 119, 1787–1795.

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 2014, 118, 12041–12049.

Luzio, A.; Fazzi, D.; Nübling, F.; Matsidik, R.; Straub, A.; Komber, H.; Guissani, E.; Watkins, S. E.; Barbatti, M.; Thiel, W.; 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 2014, 26, 6233–6240.

Barbatti, M. Computational Reference Data for the Photochemistry of Cyclobutane Pyrimidine Dimers. ChemPhysChem 2014, 15, 3342–3354.

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 2014, 16, 18877–18887.

Barbatti, M. Photorelaxation Induced by Water–Chromophore Electron Transfer. Journal of the American Chemical Society 2014, 136, 10246–10249.

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

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 2014, 1040-1041, 158–166.

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 2014, 10, 1395–1405.

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 2014, 133, 1480/1–1480/11.

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

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 2014, 4, 26–33.

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 2013, 132, UNSP 1397.