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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Molecular dynamics simulation study of association in trifluoroethanol/water mixtures

S Jalili1, M Akhavan

  • 1Department of Chemistry and Nanosciences Research Center, K. N. Toosi University of Technology, Tehran, Iran. sjalili@kntu.ac.ir

Journal of Computational Chemistry
|May 29, 2009
PubMed

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