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Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials
Abstract
This chapter contains sections titled: Introduction Incorporation of Explicit Solvent Effects in Quantum Mechanical Calculations A Critical Evaluation of the Combined Semiempirical AM1/MM Model Solvent Effects on Chemical Reactions Conclusions
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Cites
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Cited by
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Vreven, T., Morokuma, K., Farkas, Ö., Schlegel, H. B., & Frisch, M. J. (2003) · Journal of Computational Chemistry · doi:10.1002/jcc.10156 · Cited by 608
Computational electrochemistry: prediction of liquid-phase reduction potentials
Marenich, A. V., Ho, J., Coote, M. L., Cramer, C. J., & Truhlar, D. G. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c4cp01572j · Cited by 508
QM/MM Methods for Biological Systems
Senn, H. M., & Thiel, W. (2006) · Topics in Current Chemistry · doi:10.1007/128_2006_084 · Cited by 428
Frontier Bonds in QM/MM Methods: A Comparison of Different Approaches
Reuter, N., Dejaegere, A., Maigret, B., & Karplus, M. (2000) · The Journal of Physical Chemistry A · doi:10.1021/jp9924124 · Cited by 398
Metadata
- Authors
- Gao, J.
- Venue
- Reviews in Computational Chemistry
- Publisher
- Wiley
- Published
- 1996-01
- Pages
- 119-185
- ISSN
- 1069-3599 (ISSN-L)
- 1934-5372
- OpenAlex
- W1515907215
- Cited by
- 424
- References
- 1
- Type
- other
- Language
- en
- Open access
- closed
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- Gao, J. (1996). Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials. Reviews in Computational Chemistry. https://doi.org/10.1002/9780470125847.ch3
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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.
