Efficient Basin-Hopping Sampling of Reaction Intermediates through Molecular Fragmentation and Graph Theory
Author:
Affiliation:
1. Department of Chemistry, KAIST, 291 Daehak-ro, Yuseong-gu, Daejeon 305-701, Korea
2. KAIST Institute for NanoCentury, KAIST, 291 Daehak-ro, Yuseong-gu, Daejeon 305-701, Korea
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct500136x
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