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Delft molecular mechanics: a new approach to hydrocarbon force fields. Inclusion of a geometry-dependent charge calculation
Abstract
A new hydrocarbon force fields for saturated and non-conjugated unsaturated hydrocarbons has been developed. The most important difference between this force field and existing ones is its ability to produce a realistic, geometry-dependent charge distribution, the charges being calculated by the geometry-dependent method of Mortier (W. J. Mortier, S. K. Ghosh and S. Shankear, J. Am. Chem. Soc., 1986, 108, 4315). The use of this charge the calculation means that polarization effects can be reproduced. charge–Charge interactions are used between all the atoms in the molecules.Results show that by using this method a good hydrocarbon force field can be constructed. Heats of formation for a hundred compounds are calculated with an average absolute difference from experimental values of 1.02 kJ mol–1. Geometries, IR Frequencies and conformational energies are also well reproduced.
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Citations
Cited by
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
Chenoweth, K., van Duin, A. C. T., & Goddard, W. A. (2008) · The Journal of Physical Chemistry A · doi:10.1021/jp709896w · Cited by 2,697
Self-citationThe ReaxFF reactive force-field: development, applications and future directions
Senftle, T. P., Hong, S., Islam, M. M., Kylasa, S. B., Zheng, Y., Shin, Y. K., Junkermeier, C., Engel-Herbert, R., Janik, M. J., Aktulga, H. M., et al. (2016) · npj Computational Materials · doi:10.1038/npjcompumats.2015.11 · Cited by 2,363
Self-citationWeismiller, M. R., van Duin, A. C. T., Lee, J., & Yetter, R. A. (2010) · The Journal of Physical Chemistry A · doi:10.1021/jp100136c · Cited by 263
Self-citationClassical Electrostatics for Biomolecular Simulations
Cisneros, G. A., Karttunen, M., Ren, P., & Sagui, C. (2014) · Chemical Reviews · doi:10.1021/cr300461d · Cited by 259
ReaxFF Parameter Optimization with Monte-Carlo and Evolutionary Algorithms: Guidelines and Insights
Shchygol, G., Yakovlev, A., Trnka, T., van Duin, A. C. T., & Verstraelen, T. (2019) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.9b00769 · Cited by 85
Metadata
- Authors
- van Duin, A. C. T., Baas, J. M. A., & van de Graaf, B.
- Venue
- Journal of the Chemical Society, Faraday Transactions
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 1994
- Volume
- 90
- Issue
- 19
- Pages
- 2881
- ISSN
- 0956-5000 (ISSN-L)
- 1364-5455
- OpenAlex
- W1978420893
- Cited by
- 243
- References
- 0
- FWCI
- 3.42
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Delft molecular mechanics: a new approach to hydrocarbon force fields. Inclusion of a geometry-dependent charge calculation. https://app.cochat.ai/papers/10.1039/ft9949002881
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- van Duin, A. C. T., Baas, J. M. A., & van de Graaf, B. (1994). Delft molecular mechanics: a new approach to hydrocarbon force fields. Inclusion of a geometry-dependent charge calculation. Journal of the Chemical Society, Faraday Transactions. https://doi.org/10.1039/ft9949002881
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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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