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