Publikationen von Rachel Crespo-Otero
Alle Typen
Zeitschriftenartikel (12)
2014
Zeitschriftenartikel
16 (35), S. 18877 - 18887 (2014)
Photo-stability of peptide-bond aggregates: N-methylformamide dimers. Physical Chemistry Chemical Physics
Zeitschriftenartikel
1040-1041, S. 237 - 242 (2014)
Electronic structure of fullerene-squaraine complexes for photovoltaic devices. Computational & Theoretical Chemistry
Zeitschriftenartikel
10 (4), S. 1395 - 1405 (2014)
Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study. Journal of Chemical Theory and Computation
Zeitschriftenartikel
141 (7), S. 074307/1 - 074307/10 (2014)
Guanidine and guanidinium cation in the excited state—theoretical investigation. The Journal of Chemical Physics 2013
Zeitschriftenartikel
51 (12), S. 775 - 787 (2013)
Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH. Magnetic Resonance in Chemistry
Zeitschriftenartikel
14 (4), S. 805 - 811 (2013)
Interactions of Aromatic Radicals with Water. ChemPhysChem
Zeitschriftenartikel
14 (4), S. 827 - 836 (2013)
Photochemistry of N-Methylformamide: Matrix Isolation and Nonadiabatic Dynamics. ChemPhysChem
Zeitschriftenartikel
113 (5), S. 656 - 660 (2013)
Theoretical DFT karplus equations: Amino acid side-chain torsion angle χ1. International Journal of Quantum Chemistry
Zeitschriftenartikel
9 (1), S. 533 - 542 (2013)
Interfacial States in Donor–Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions. Journal of Chemical Theory and Computation 2012
Zeitschriftenartikel
116 (3), S. 1060 - 1076 (2012)
Understanding Rhodopsin Mutations Linked to the Retinitis pigmentosa Disease: a QM/MM and DFT/MRCI Study. The Journal of Physical Chemistry B
Zeitschriftenartikel
137 (22), 22A503, S. 1 - 14 (2012)
Critical Appraisal of Excited-State Nonadiabatic Dynamics Simulations of 9H-Adenine. The Journal of Chemical Physics
Zeitschriftenartikel
131 (6), 1237, S. 1237 (2012)
Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran. Theoretical Chemistry Accounts