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"Efficient computation of free energy surfaces of chemical reactions using ..."

Sagarmoy Mandal, Nisanth N. Nair (2020)

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DOI: 10.1002/JCC.26222

access: closed

type: Journal Article

metadata version: 2023-09-30

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Sagarmoy Mandal, Nisanth N. Nair:
Efficient computation of free energy surfaces of chemical reactions using ab initio molecular dynamics with hybrid functionals and plane waves. J. Comput. Chem. 41(19): 1790-1797 (2020)

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