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Treatment of the outlying charge in continuum solvation models
Abstract
Continuum solvation models have proven to yield very valuable information about solvation effects, if cavities close to the van der Waals surface of the solutes are used for the calculation of the screening charges. Unfortunately, such cavity size implies that a small but significant portion of the solute electron density reaches out of the cavity. This outlying charge causes serious problems in the context of the dielectric continuum treatment of the solvent. The present paper presents a critical consideration of the origin, the magnitude, and the different strategies for treatment of this problem. Finally, a novel ansatz using an additional, outer cavity is presented which provides rather accurate correction of the corresponding error.
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Citations
Cited by
Quantum Mechanical Continuum Solvation Models
Tomasi, J., Mennucci, B., & Cammi, R. (2005) · Chemical Reviews · doi:10.1021/cr9904009 · Cited by 16,868
Barone, V., & Cossi, M. (1998) · The Journal of Physical Chemistry A · doi:10.1021/jp9716997 · Cited by 10,121
Cossi, M., Rega, N., Scalmani, G., & Barone, V. (2003) · Journal of Computational Chemistry · doi:10.1002/jcc.10189 · Cited by 8,056
Duan, Y., Wu, C., Chowdhury, S., Lee, M. C., Xiong, G., Zhang, W., Yang, R., Cieplak, P., Luo, R., Lee, T., et al. (2003) · Journal of Computational Chemistry · doi:10.1002/jcc.10349 · Cited by 4,441
Mennucci, B., & Tomasi, J. (1997) · The Journal of Chemical Physics · doi:10.1063/1.473558 · Cited by 2,768
Metadata
- Authors
- Klamt, A., & Jonas, V.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1996-12-08
- Volume
- 105
- Issue
- 22
- Pages
- 9972-9981
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2067769676
- Cited by
- 863
- References
- 0
- FWCI
- 6.96
- Type
- journal article
- Language
- en
- Open access
- closed
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- Klamt, A., & Jonas, V. (1996). Treatment of the outlying charge in continuum solvation models. The Journal of Chemical Physics. https://doi.org/10.1063/1.472829
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