Articles written in Journal of Chemical Sciences
Volume 128 Issue 9 September 2016 pp 1507-1516 Regular Article
The knowledge of degree of completeness of energy landscape search by stochastic algorithms is often lacking. A graph theory based method is used to investigate the completeness of search performed by Monte Carlo Temperature Basin Paving (MCTBP) algorithm for (H₂O)n, (n=6, 7, and 20). In the second part of the work, a combination of MCTBP and graph theory was used to devise a new algorithm for finding low energy structures of (H₂O)n, (n=21-25), where input structures for (H₂O)n comes from the graphs of (H₂O)n−1. The new algorithm can be a complementary tool to the MCTBP method.
Volume 134, 2022
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