Impact of Dispersion Force Schemes on Liquid Systems: Comparing Efficiency and Drawbacks for Well-Targeted Test Cases
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DOI: 10.3390/molecules27249034
Abstract: First-principles molecular dynamics (FPMD) calculations were performed on liquid GeSe4 with the aim of inferring the impact of dispersion (van der Waals, vdW) forces on the structural properties. Different expressions for the dispersion forces were… read more here.
Keywords: dispersion; schemes liquid; dispersion forces; impact dispersion ... See more keywords