Modeling and Simulations in Photoelectrochemical Water Oxidation: From Single Level to Multiscale Modeling
نویسندگان
چکیده
منابع مشابه
Mini-symposium B1 Multiscale Modeling and Simulations
During the last years, we have developed nonadiabatic excited state dynamics methods based on Trajectory Surface Hopping/Linear Response Time-Dependent Density Functional Theory (TSH/LRTDDFT) and real time propagation TDDFT (PT-TDDFT) based Ehrenfest dynamics and have combined them with mixed quantum mechanical/ molecular mechanical (QM/MM) simulations to study nonadiabatic processes in complex...
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ژورنال
عنوان ژورنال: ChemSusChem
سال: 2016
ISSN: 1864-5631
DOI: 10.1002/cssc.201600214