Rachel Crespo-Otero
Title
Cited by
Cited by
Year
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
R Crespo-Otero, M Barbatti
Chemical Reviews, 2018
1792018
Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran
R Crespo-Otero, M Barbatti
Marco Antonio Chaer Nascimento, 89-102, 2014
1672014
Surface hopping dynamics with correlated single-reference methods: 9H-adenine as a case study
F Plasser, R Crespo-Otero, M Pederzoli, J Pittner, H Lischka, M Barbatti
Journal of Chemical Theory and Computation 10 (4), 1395-1405, 2014
1462014
Critical appraisal of excited state nonadiabatic dynamics simulations of 9 H-adenine
M Barbatti, Z Lan, R Crespo-Otero, JJ Szymczak, H Lischka, W Thiel
The Journal of Chemical Physics 137 (22), 22A503, 2012
942012
NEWTON-X: a package for Newtonian dynamics close to the crossing seam
M Barbatti, G Granucci, M Ruckenbauer, F Plasser, R Crespo-Otero, ...
Version 2, 2007
632007
NEWTON-X: a package for Newtonian dynamics close to the crossing seam, 2013
M Barbatti, G Granucci, M Ruckenbauer, F Plasser, R Crespo-Otero, ...
Google Scholar There is no corresponding record for this reference, 2013
552013
Exploring Potential Energy Surfaces for Aggregation‐Induced Emission from Solution to Crystal
R Crespo-Otero, Q Li, L Blancafort
Chemistry–An Asian Journal, 2019
472019
Surface Hopping Dynamics with DFT Excited States
M Barbatti, R Crespo-Otero
Springer Berlin Heidelberg, 2015
442015
Interfacial states in donor–acceptor organic heterojunctions: computational insights into thiophene-oligomer/fullerene junctions
K Sen, R Crespo-Otero, O Weingart, W Thiel, M Barbatti
Journal of Chemical Theory and Computation 9 (1), 533-542, 2012
442012
Influence of Density Functionals and Basis Sets on One-Bond Carbon− Carbon NMR Spin− Spin Coupling Constants
R Suardíaz, C Pérez, R Crespo-Otero, JM García de la Vega, JS Fabián
Journal of Chemical Theory and Computation 4 (3), 448-456, 2008
442008
H-center and V-center defects in hybrid halide perovskites
LD Whalley, R Crespo-Otero, A Walsh
ACS Energy Letters 2 (12), 2713-2714, 2017
422017
Modelling a linker mix‐and‐match approach for controlling the optical excitation gaps and band alignment of zeolitic imidazolate frameworks
R Grau‐Crespo, A Aziz, AW Collins, R Crespo‐Otero, NC Hernández, ...
Angewandte Chemie 128 (52), 16246-16250, 2016
402016
Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer
R Crespo-Otero, N Kungwan, M Barbatti
Chemical Science 6 (10), 5762-5767, 2015
382015
Ultrafast Dynamics of UV‐Excited Imidazole
R Crespo‐Otero, M Barbatti, H Yu, NL Evans, S Ullrich
ChemPhysChem 12 (17), 3365-3375, 2011
382011
How inter-and intramolecular processes dictate aggregation-induced emission in crystals undergoing excited-state proton transfer
M Dommett, M Rivera, R Crespo-Otero
The Journal of Physical Chemistry Letters 8 (24), 6148-6153, 2017
372017
Basis set superposition error in MP2 and density-functional theory: A case of methane-nitric oxide association
R Crespo-Otero, LA Montero, WD Stohrer, JM García de la Vega
The Journal of Chemical Physics 123 (13), 134107, 2005
362005
Excited State Proton Transfer in 2’-Hydroxychalcone derivatives
M Dommett, R Crespo-Otero
Phys. Chem. Chem. Phys, 2017
352017
Interaction and reaction of the phenyl radical with water: a source of OH radicals
A Mardyukov, E Sanchez‐Garcia, R Crespo‐Otero, W Sander
Angewandte Chemie 121 (26), 4898-4901, 2009
322009
Variation in surface ionization potentials of pristine and hydrated BiVO4
R Crespo-Otero, A Walsh
The journal of Physical Chemistry Letters 6 (12), 2379-2383, 2015
292015
Applying pattern recognition methods plus quantum and physico‐chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids
YM Alvarez‐Ginarte, Y Marrero‐Ponce, JA Ruiz‐García, ...
Journal of Computational Chemistry 29 (3), 317-333, 2008
292008
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