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Accounts of Chemical Research· 2018Q1

Unraveling the Detailed Mechanism of Excited-State Proton Transfer

Panwang Zhou, Keli Han

Short summary

State-of-the-art ab initio excited-state calculations reveal detailed mechanisms of Excited-State Proton Transfer (ESPT), including transition state geometries and energy barriers, which are difficult to obtain experimentally.

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Field: Physical and Theoretical Chemistry

Physical and Theoretical ChemistryChemistry