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Confinement effects and acid strength in zeolites.
Grifoni E, Piccini G, Lercher JA, Glezakou VA, Rousseau R, Parrinello M. Grifoni E, et al. Among authors: piccini g. Nat Commun. 2021 May 11;12(1):2630. doi: 10.1038/s41467-021-22936-0. Nat Commun. 2021. PMID: 33976197 Free PMC article.
Tautomeric Equilibrium in Condensed Phases.
Grifoni E, Piccini G, Parrinello M. Grifoni E, et al. Among authors: piccini g. J Chem Theory Comput. 2020 Oct 13;16(10):6027-6031. doi: 10.1021/acs.jctc.0c00519. Epub 2020 Sep 23. J Chem Theory Comput. 2020. PMID: 32857937
Microscopic description of acid-base equilibrium.
Grifoni E, Piccini G, Parrinello M. Grifoni E, et al. Among authors: piccini g. Proc Natl Acad Sci U S A. 2019 Mar 5;116(10):4054-4057. doi: 10.1073/pnas.1819771116. Epub 2019 Feb 14. Proc Natl Acad Sci U S A. 2019. PMID: 30765522 Free PMC article.
Collective Variables from Local Fluctuations.
Mendels D, Piccini G, Parrinello M. Mendels D, et al. Among authors: piccini g. J Phys Chem Lett. 2018 Jun 7;9(11):2776-2781. doi: 10.1021/acs.jpclett.8b00733. Epub 2018 May 11. J Phys Chem Lett. 2018. PMID: 29733652
Deep learning the slow modes for rare events sampling.
Bonati L, Piccini G, Parrinello M. Bonati L, et al. Among authors: piccini g. Proc Natl Acad Sci U S A. 2021 Nov 2;118(44):e2113533118. doi: 10.1073/pnas.2113533118. Proc Natl Acad Sci U S A. 2021. PMID: 34706940 Free PMC article.
86 results