Calculation of Free-Energy Barriers with TD-DFT: A Case Study on Excited-State Proton Transfer in Indigo
Author:
Affiliation:
1. Center for Optics Research and Engineering (CORE), Shandong University, Qingdao 266237, China
2. Division of Theoretical Chemistry, IFM, Linköping University, SE-581 83 Linköping, Sweden
Funder
Link?pings Universitet
China Postdoctoral Science Foundation
Stiftelsen Olle Engkvist Byggm?stare
Key Research and Development Program of the Shandong Province
Fundamental Research Funds of Shandong University
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b05163
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5. An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
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