Conformational Sampling for Transition State Searches on a Computational Budget
Author:
Affiliation:
1. Davidson School of Chemical Engineering, Purdue University, West Lafayette, Indiana 47906, United States
Funder
Camille and Henry Dreyfus Foundation
Office of Naval Research
Purdue Process Safety and Assurance Center
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00081
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