Path-integral methods for non-adiabatic reaction rates

Path-integral methods for non-adiabatic reaction rates

<p>This thesis discusses recent progress in the development of path-integral methods for non-adiabatic reaction rates in large-scale atomistic simulations. Electronically non-adiabatic reactions are important in a wide range of phenomena, including electron transfer in DNA, enzymatic oxygenati...

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Dades bibliogràfiques
Autor principal:	Lawrence, J
Altres autors:	Manolopoulos, D
Format:	Thesis
Idioma:	English
Publicat:	2020
Matèries:	Chemistry, Physical and theoretical

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