Spin–Orbit Couplings for Nonadiabatic Molecular Dynamics at the ΔSCF Level
Author:
Affiliation:
1. Department of Chemistry, University of Zürich, Winterthurerstrasse 190, 8057 Zürich, Switzerland
Funder
Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
Universität Zürich
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c01046
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1. Electronic excitation and singlet-triplet coupling in uracil tautomers and uracil-water complexes
2. Singlet and Triplet Excited States and Intersystem Crossing in Free-Base Porphyrin: TDDFT and DFT/MRCI Study
3. Effect of H2 Binding on the Nonadiabatic Transition Probability between Singlet and Triplet States of the [NiFe]-Hydrogenase Active Site
4. Spin-Orbit Coupling in Enzymatic Reactions and the Role of Spin in Biochemistry
5. Theory and Simulation of the Ultrafast Double-Bond Isomerization of Biological Chromophores
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