Publikationen

Zeitschriftenartikel (54)

2016
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
2015
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Barbatti, M.; Lischka, H. Why water makes 2-aminopurine fluorescent? Physical Chemistry Chemical Physics 2015, 17, 15452–15459.
Zeitschriftenartikel
Fazzi, D.; Barbatti, M.; Thiel, W. Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics. Physical Chemistry Chemical Physics 2015, 17, 7787–7799.
Zeitschriftenartikel
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.
2014
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Barbatti, M. Computational Reference Data for the Photochemistry of Cyclobutane Pyrimidine Dimers. ChemPhysChem 2014, 15, 3342–3354.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Barbatti, M. Photorelaxation Induced by Water–Chromophore Electron Transfer. Journal of the American Chemical Society 2014, 136, 10246–10249.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
2013
Zeitschriftenartikel
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.
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