A transferable quantum mechanical energy model for intermolecular interactions using a single empirical parameter

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A transferable quantum mechanical energy model for intermolecular interactions using a single empirical parameter

The calculation of intermolecular interactions in molecular crystals using model energies provides a unified route to understanding the complex interplay of driving forces in crystallization, elastic properties and more. Presented here is a new single-parameter interaction energy model (CE-1p), exte...

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Bibliographic Details
Main Authors:	Spackman, Peter, Spackman, M.A., Gale, Julian
Format:	Journal Article
Language:	English
Published:	2023
Subjects:	computational modelling intermolecular interactions lattice energy molecular crystals
Online Access:	http://purl.org/au-research/grants/arc/FL180100087 http://hdl.handle.net/20.500.11937/94788

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