Publikationen von Rachel Crespo-Otero

Zeitschriftenartikel (12)

2014
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 16 (35), S. 18877 - 18887 (2014)
Zeitschriftenartikel
Sen, K.; Crespo-Otero, R.; Thiel, W.; Barbatti, M.: Electronic structure of fullerene-squaraine complexes for photovoltaic devices. Computational & Theoretical Chemistry 1040-1041, S. 237 - 242 (2014)
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 10 (4), S. 1395 - 1405 (2014)
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 141 (7), S. 074307/1 - 074307/10 (2014)
2013
Zeitschriftenartikel
San Fabián, J.; García de la Vega, J. M.; Suardíaz, R.; Fernández-Oliva, M.; Pérez, C.; Crespo-Otero, R.; Contreras, R. H.: Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH. Magnetic Resonance in Chemistry 51 (12), S. 775 - 787 (2013)
Zeitschriftenartikel
Crespo-Otero, R.; Bravo-Rodriguez, K.; Roy, S.; Benighaus, T.; Thiel, W.; Sander, W.; Sánchez-García, E.: Interactions of Aromatic Radicals with Water. ChemPhysChem 14 (4), S. 805 - 811 (2013)
Zeitschriftenartikel
Crespo-Otero, R.; Mardyukov, A.; Sánchez-García, E.; Barbatti, M.; Sander, W.: Photochemistry of N-Methylformamide: Matrix Isolation and Nonadiabatic Dynamics. ChemPhysChem 14 (4), S. 827 - 836 (2013)
Zeitschriftenartikel
García de la Vega, J. M.; San Fabián, J.; Crespo-Otero, R.; Suardíaz, R.; Pérez, C.: Theoretical DFT karplus equations: Amino acid side-chain torsion angle χ1. International Journal of Quantum Chemistry 113 (5), S. 656 - 660 (2013)
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 9 (1), S. 533 - 542 (2013)
2012
Zeitschriftenartikel
Hernández-Rodríguez, E. W.; Sánchez-García, E.; Crespo-Otero, R.; Montero-Alejo, A. L.; Montero, L. A.; Thiel, W.: Understanding Rhodopsin Mutations Linked to the Retinitis pigmentosa Disease: a QM/MM and DFT/MRCI Study. The Journal of Physical Chemistry B 116 (3), S. 1060 - 1076 (2012)
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 137 (22), 22A503, S. 1 - 14 (2012)
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 131 (6), 1237, S. 1237 (2012)
Zur Redakteursansicht