Rachel Crespo-Otero
Zitiert von
Zitiert von
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
R Crespo-Otero, M Barbatti
Chemical Reviews, 2018
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
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
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
Exploring Potential Energy Surfaces for Aggregation‐Induced Emission from Solution to Crystal
R Crespo-Otero, Q Li, L Blancafort
Chemistry–An Asian Journal 14 (6), 700-714, 2019
NEWTON-X: a package for Newtonian dynamics close to the crossing seam
M Barbatti, G Granucci, M Ruckenbauer, F Plasser, R Crespo-Otero, ...
Dynamics 16 (3), 2007
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
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
Surface Hopping Dynamics with DFT Excited States
M Barbatti, R Crespo-Otero
Springer Berlin Heidelberg, 2015
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
Excited State Proton Transfer in 2’-Hydroxychalcone derivatives
M Dommett, R Crespo-Otero
Phys. Chem. Chem. Phys, 2017
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
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
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
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
Ultrafast dynamics of UV‐excited imidazole
R Crespo‐Otero, M Barbatti, H Yu, NL Evans, S Ullrich
ChemPhysChem 12 (17), 3365-3375, 2011
Steady and time-resolved photoelectron spectra based on nuclear ensembles
W Arbelo-González, R Crespo-Otero, M Barbatti
Journal of Chemical Theory and Computation, 2016
Ultrafast photoinduced dynamics of 1, 3-cyclohexadiene using XMS-CASPT2 surface hopping
I Polyak, L Hutton, R Crespo-Otero, M Barbatti, PJ Knowles
Journal of Chemical Theory and Computation 15 (7), 3929-3940, 2019
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
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
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