Hydrated structure of ammonia–water molecule pair via the free energy gradient method: Realization of zero gradient and force balance on free energy surfaces
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.1610436
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4. Reaction path optimization and vibrational frequency analysis via ab initio QM/MM free energy gradient (FEG) method: application to isomerization process of glycine in aqueous solution;Theoretical Chemistry Accounts;2011-05-31
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