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Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging
[Image: see text] Gaussian process regression has recently been explored as an alternative to standard surrogate models in molecular equilibrium geometry optimization. In particular, the gradient-enhanced Kriging approach in association with internal coordinates, restricted-variance optimization, an...
Shranjeno v:
| izdano v: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
American Chemical Society
2020
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| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7871327/ https://ncbi.nlm.nih.gov/pubmed/33382621 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c01163 |
| Oznake: |
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