Dataset for Insights from Virtual Chemistry: shear and bulk viscosity of organic liquids via molecular simulations
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下载链接：
https://zenodo.org/record/14267058
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资源简介：
Dataset for "Insights from Virtual Chemistry: shear and bulk viscosity of organic liquids via molecular simulations"
J. Chem. Phys. 162, 094502 (2025)
DOI: 10.1063/5.0251585
This dataset includes:
Tables (in CSV format) containing the shear and bulk viscosity values, calculated from molecular dynamics simulations via the Green–Kubo relations, for over 140 molecular liquids from the Virtual Chemistry database (https://virtualchemistry.org/) using the OPLS and GAFF force fields.
Plots of the Green–Kubo integral for all systems.
Raw data of the autocorrelation functions used to compute bulk and shear viscosity.
References in BibTeX format (used in the tables).
创建时间：
2025-03-07
