An Active Learning Algorithm for Identifying Transition States on a Potential Energy Surface.
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| Title: | An Active Learning Algorithm for Identifying Transition States on a Potential Energy Surface. |
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| Authors: | Simon SL; Department of Chemical Engineering, Indian Institute of Technology Kanpur, Kanpur 208016, India., Kaistha N; Department of Chemical Engineering, Indian Institute of Technology Kanpur, Kanpur 208016, India., Agarwal V; Department of Chemical Engineering, Indian Institute of Technology Kanpur, Kanpur 208016, India. |
| Source: | Journal of chemical theory and computation [J Chem Theory Comput] 2026 Mar 24; Vol. 22 (6), pp. 2972-2986. Date of Electronic Publication: 2026 Mar 13. |
| Publication Type: | Journal Article |
| Journal Info: | Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE; PubMed not MEDLINE |
| Database: | MEDLINE Ultimate |
| ISSN: | 1549-9626 |
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| DOI: | 10.1021/acs.jctc.5c01811 |
