The DOI matches its Crossref record; 14 of the 14 references it cites were found in a registry or an index.
Empirical potential derivation for ionic materials
Abstract
A program has been developed for the derivation of empirical interatomic potentials, with particular regard to ionic materials and the use of shell models, incorporating two new methods of fitting. Concurrent fitting of multiple structures is found to enhance greatly the reliability of the derived potentials and can lead to a physically sensible O-O potential without the use of constraints. Inclusion of gas-phase cluster information appears to be beneficial even within an ionic model. By combining free-energy minimization with empirical fitting based on displacements, rather than gradients, it is now possible to determine interatomic potentials with correct treatment of thermal effects and the zero-point energy.
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Cites
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Cited by
Cygan, R. T., Liang, J.-J., & Kalinichev, A. G. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp0363287 · Cited by 3,191
The General Utility Lattice Program ( GULP )
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Self-citationCombining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
Keith, J. A., Vassilev-Galindo, V., Cheng, B., Chmiela, S., Gastegger, M., Müller, K.-R., & Tkatchenko, A. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00107 · Cited by 849
Water Is the Key to Nonclassical Nucleation of Amorphous Calcium Carbonate
Raiteri, P., & Gale, J. D. (2010) · Journal of the American Chemical Society · doi:10.1021/ja108508k · Cited by 420
Self-citationChicot, D., Mendoza, J., Zaoui, A., Louis, G., Lepingle, V., Roudet, F., & Lesage, J. (2011) · Materials Chemistry and Physics · doi:10.1016/j.matchemphys.2011.05.056 · Cited by 238
Metadata
- Authors
- Gale, J. D.
- Venue
- Philosophical Magazine B
- Publisher
- Informa UK Limited
- Published
- 1996-01
- Volume
- 73
- Issue
- 1
- Pages
- 3-19
- ISSN
- 0141-8637 (ISSN-L)
- 1364-2812
- 1463-6417
- OpenAlex
- W2018877217
- Cited by
- 347
- References
- 14
- FWCI
- 9.12
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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