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...

書誌詳細
第一著者:	Lawrence, J
その他の著者:	Manolopoulos, D
フォーマット:	学位論文
言語:	English
出版事項:	2020
主題:	Chemistry, Physical and theoretical

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