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PyRETIS 3: Conquering rare and slow events without boundaries.
Vervust W, Zhang DT, Ghysels A, Roet S, van Erp TS, Riccardi E. Vervust W, et al. Among authors: riccardi e. J Comput Chem. 2024 Jun 5;45(15):1224-1234. doi: 10.1002/jcc.27319. Epub 2024 Feb 12. J Comput Chem. 2024. PMID: 38345082
PyRETIS 2: An improbability drive for rare events.
Riccardi E, Lervik A, Roet S, Aarøen O, van Erp TS. Riccardi E, et al. J Comput Chem. 2020 Feb 5;41(4):370-377. doi: 10.1002/jcc.26112. Epub 2019 Nov 19. J Comput Chem. 2020. PMID: 31742744
Analyzing Complex Reaction Mechanisms Using Path Sampling.
van Erp TS, Moqadam M, Riccardi E, Lervik A. van Erp TS, et al. Among authors: riccardi e. J Chem Theory Comput. 2016 Nov 8;12(11):5398-5410. doi: 10.1021/acs.jctc.6b00642. Epub 2016 Oct 26. J Chem Theory Comput. 2016. PMID: 27732782
107 results