Publications of Rachel Crespo-Otero

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.

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.

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.

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.

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 ¹J_CH. Magnetic Resonance in Chemistry 2013, 51, 775–787.

Crespo-Otero, R.; Bravo-Rodriguez, K.; Roy, S.; Benighaus, T.; Thiel, W.; Sander, W.; Sánchez-García, E. Interactions of Aromatic Radicals with Water. ChemPhysChem 2013, 14, 805–811.

Crespo-Otero, R.; Mardyukov, A.; Sánchez-García, E.; Barbatti, M.; Sander, W. Photochemistry of N-Methylformamide: Matrix Isolation and Nonadiabatic Dynamics. ChemPhysChem 2013, 14, 827–836.

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 2013, 113, 656–660.

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 2013, 9, 533–542.

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 2012, 116, 1060–1076.

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 2012, 137, 1–14.

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 2012, 131, 1237.