Gaussian Process Regression for Transition State Search
Author:
Affiliation:
1. Institute for Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany
Funder
Deutsche Forschungsgemeinschaft
H2020 European Research Council
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00708
Reference40 articles.
1. An algorithm for the location of transition states
2. Search for stationary points on surfaces
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4. A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
5. An iteration method for the solution of the eigenvalue problem of linear differential and integral operators
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