Concepedia

Crystal face dependent wettability of α-quartz: Elucidation by time-of-flight secondary ion mass spectrometry techniques combined with molecular dynamics

Yajun Deng, Qianhong Wu, Zhenchao Li, Xin Huang, Shihang Rao, Yunfeng Liang, Hailong Lu

Journal of Colloid and Interface Science · 2021 · 42 citations · 74 references

DOI

Concepts

References

74

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

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A smooth particle mesh Ewald method

Ulrich Essmann, L. Perera, Max L. Berkowitz et al. · The Journal of Chemical Physics · 1995 · 22.9K citations

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GROMACS: Fast, flexible, and free

David van der Spoel, Erik Lindahl, Berk Hess et al. · Journal of Computational Chemistry · 2005 · 19.1K citations

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Canonical sampling through velocity rescaling

Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics · 2007 · 18.4K citations · Full text

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Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

William L. Jorgensen, David S. Maxwell, Julian Tirado‐Rives · Journal of the American Chemical Society · 1996 · 15.3K citations

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