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Prediction of self-diffusion coefficients of chemically diverse pure liquids by all-atom molecular dynamics simulations.
Hiromi Baba
Ryo Urano
Tetsuro Nagai
Susumu Okazaki
Published in:
J. Comput. Chem. (2022)
Keyphrases
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linear prediction
molecular dynamics simulations
database
molecular dynamics
data processing
anisotropic diffusion