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Cited by 454

The DOI matches its Crossref record; 21 of the 21 references it cites were found in a registry or an index.

A molecular dynamics simulation of a water model with intramolecular degrees of freedom

Teleman, Olle, Jönsson, Bo, Engström, Sven·1987·Molecular Physics
DOI 10.1080/00268978700100141
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Abstract

Simulations of water models with and without intramolecular degrees of freedom have been performed within the classical approximation. Three H2O simulations with interaction parameters taken from a simple point charge model due to Berendsen et al. are reported: (i) with rigid water molecules, (ii) with flexible water molecules and (iii) with rigid water molecules and polarized bond lengths and bond angles obtained from the second simulation. The most important effect of the inclusion of intramolecular vibrations is seen on transport properties, which in general become a foctor of 2-3 faster. The internal vibrations lead to a small but significant lowering of the potential energy and also reduce the structure, as seen from atom-atom distribution functions. The dipole moment fluctuations are affected by the nuclear polarization caused by the intermolecular interactions. Two D2O simulation have been performed in order to assess the effects of isotope substitution, one with rigid molecules and the other with flexible.

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Metadata

Authors
Teleman, O., Jönsson, B., & Engström, S.
Venue
Molecular Physics
Publisher
Informa UK Limited
Published
1987-01
Volume
60
Issue
1
Pages
193-203
ISSN
  • 0026-8976 (ISSN-L)
  • 1362-3028
DOI
10.1080/00268978700100141
OpenAlex
W1983857227
Cited by
454
References
21
FWCI
6.98
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: A molecular dynamics simulation of a water model with intramolecular degrees of freedom. https://app.cochat.ai/papers/10.1080/00268978700100141
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Teleman, O., Jönsson, B., & Engström, S. (1987). A molecular dynamics simulation of a water model with intramolecular degrees of freedom. Molecular Physics. https://doi.org/10.1080/00268978700100141

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.