Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization
Author:
Affiliation:
1. Department of Chemistry−BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden
2. Uppsala Center for Computational Chemistry (UC3), Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden
Funder
Vetenskapsrådet
Uppsala Universitet
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00389
Reference52 articles.
1. Rhodopsin, light-sensor of vision
2. Chemi- and Bioluminescence of Cyclic Peroxides
3. Ultrafast Excited-State Dynamics in Nucleic Acids
4. Light Absorption and Energy Transfer in the Antenna Complexes of Photosynthetic Organisms
5. Fundamental Approaches to Nonadiabaticity: Toward a Chemical Theory beyond the Born–Oppenheimer Paradigm
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