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Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials.
J Chem Theory Comput. 2023 Mar 14;19(5):1432-1445. doi: 10.1021/acs.jctc.2c01233. Epub 2023 Mar 1.
J Chem Theory Comput. 2023.
PMID: 36856658
Improving Condensed-Phase Water Dynamics with Explicit Nuclear Quantum Effects: The Polarizable Q-AMOEBA Force Field.
Mauger N, Plé T, Lagardère L, Huppert S, Piquemal JP.
Mauger N, et al.
J Phys Chem B. 2022 Nov 3;126(43):8813-8826. doi: 10.1021/acs.jpcb.2c04454. Epub 2022 Oct 21.
J Phys Chem B. 2022.
PMID: 36270033
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Nuclear Quantum Effects in Liquid Water at Near Classical Computational Cost Using the Adaptive Quantum Thermal Bath.
Mauger N, Plé T, Lagardère L, Bonella S, Mangaud É, Piquemal JP, Huppert S.
Mauger N, et al.
J Phys Chem Lett. 2021 Sep 2;12(34):8285-8291. doi: 10.1021/acs.jpclett.1c01722. Epub 2021 Aug 24.
J Phys Chem Lett. 2021.
PMID: 34427440
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