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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: parrinello m. Nat Commun. 2021 May 11;12(1):2630. doi: 10.1038/s41467-021-22936-0. Nat Commun. 2021. PMID: 33976197 Free PMC article.
Variational Flooding Study of a SN2 Reaction.
Piccini G, McCarty JJ, Valsson O, Parrinello M. Piccini G, et al. Among authors: parrinello m. J Phys Chem Lett. 2017 Feb 2;8(3):580-583. doi: 10.1021/acs.jpclett.6b02852. Epub 2017 Jan 17. J Phys Chem Lett. 2017. PMID: 28071915
Collective Variables from Local Fluctuations.
Mendels D, Piccini G, Parrinello M. Mendels D, et al. Among authors: parrinello m. 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
Microscopic description of acid-base equilibrium.
Grifoni E, Piccini G, Parrinello M. Grifoni E, et al. Among authors: parrinello m. 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.
Accurate Quantum Chemical Free Energies at Affordable Cost.
Piccini G, Parrinello M. Piccini G, et al. Among authors: parrinello m. J Phys Chem Lett. 2019 Jul 5;10(13):3727-3731. doi: 10.1021/acs.jpclett.9b01301. Epub 2019 Jun 21. J Phys Chem Lett. 2019. PMID: 31244270
402 results