R
Rachel Crespo-Otero
Researcher at Queen Mary University of London
Publications - 91
Citations - 2567
Rachel Crespo-Otero is an academic researcher from Queen Mary University of London. The author has contributed to research in topics: Excited state & Chemistry. The author has an hindex of 23, co-authored 76 publications receiving 1930 citations. Previous affiliations of Rachel Crespo-Otero include Max Planck Society & Ruhr University Bochum.
Papers
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Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics.
TL;DR: This review focuses on the NA-MQC dynamics methods and programs developed in the last 10 years, and stresses the relations between approaches and their domains of application.
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Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran
TL;DR: A formal derivation of the nuclear-ensemble method for absorption and emission spectrum simulations is presented in this article, which includes discussions of the main approximations employed in the method and derivations of new features aiming at further developments.
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Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine
Mario Barbatti,Zhenggang Lan,Rachel Crespo-Otero,Jaroslaw J. Szymczak,Hans Lischka,Walter Thiel +5 more
TL;DR: A comprehensive investigation of on-the-fly surface-hopping simulations of 9H-adenine in the gas phase using different electronic structure theories (ab initio, semi-empirical, and density functional methods) shows discrepancies can always be traced back to topographical features of the underlying potential energy surfaces.
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Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study.
Felix Plasser,Rachel Crespo-Otero,Marek Pederzoli,Jiri Pittner,Hans Lischka,Hans Lischka,Mario Barbatti +6 more
TL;DR: In the comparison with several other methods previously used for dynamics simulations of adenine, ADC(2) has the best performance, providing the most consistent results so far, and TDDFT based on a long-range corrected functional fails to predict the ultrafast deactivation.
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Exploring Potential Energy Surfaces for Aggregation-Induced Emission-From Solution to Crystal.
TL;DR: This review focuses on studies of the global excited-state potential energy surfaces that have provided the basis for the restricted access to a conical intersection (RACI) model, and highlights how intermolecular interactions modulate the photophysics in the aggregate phase, in terms of fluorescence quantum yield and emission color.