Enhanced Sampling for Free Energy Profiles with Post-Transition-State Bifurcations
Author:
Affiliation:
1. Department of Chemistry, Seoul National University, Seoul 08826, South Korea
Funder
National Research Foundation of Korea
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c01271
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1. Bifurcations on Potential Energy Surfaces of Organic Reactions
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4. One transition state leading to two product states: ab initio molecular dynamics simulations of the reaction of formaldehyde radical anion and methyl chloride
5. An Unexpected Bispericyclic Transition Structure Leading to 4+2 and 2+4 Cycloadducts in the Endo Dimerization of Cyclopentadiene
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