Abstract
After a short technical introduction of the density functional methods used in ab initio molecular dynamics, the current status of the density functional description of intermolecular interactions in condensed molecular systems is summarized. As an example of an application to solid-state chemistry, the formation of acetal tetramers in solid crystalline formaldehyde is discussed.
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Sprik, M. (1997). AB Initio Molecular Dynamics Simulation of Condensed Molecular Systems. In: Munn, R.W., Miniewicz, A., Kuchta, B. (eds) Electrical and Related Properties of Organic Solids. NATO ASI Series, vol 24. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-5790-2_23
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DOI: https://doi.org/10.1007/978-94-011-5790-2_23
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-010-6444-6
Online ISBN: 978-94-011-5790-2
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