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Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM
Open accessAbstract
The purpose of this paper is 2-fold. First, we present several extensions to the ONIOM(QM:MM) scheme. In its original formulation, the electrostatic interaction between the regions is included at the classical level. Here we present the extension to electronic embedding. We show how the behavior of ONIOM with electronic embedding can be more stable than QM/MM with electronic embedding. We also investigate the link atom correction, which is implicit in ONIOM but not in QM/MM. Second, we demonstrate some of the practical aspects of ONIOM(QM:MM) calculations. Specifically, we show that the potential surface can be discontinuous when there is bond breaking and forming closer than three bonds from the MM region.
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Citations
Cited by
Polarization Energies in Oligoacene Semiconductor Crystals
Norton, J. E., & Brédas, J.-L. (2008) · Journal of the American Chemical Society · doi:10.1021/ja8017797 · Cited by 344
Huggins, D. J., Biggin, P. C., Dämgen, M. A., Essex, J. W., Harris, S. A., Henchman, R. H., Khalid, S., Kuzmanic, A., Laughton, C. A., Michel, J., et al. (2019) · WIREs Computational Molecular Science · doi:10.1002/wcms.1393 · Cited by 169
Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect
Ishimoto, T., Tachikawa, M., & Nagashima, U. (2009) · International Journal of Quantum Chemistry · doi:10.1002/qua.22069 · Cited by 110
Metadata
- Authors
- Vreven, T., Byun, K. S., Komáromi, I., Dapprich, S., Montgomery, J. A., Morokuma, K., & Frisch, M. J.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2006-04-14
- Volume
- 2
- Issue
- 3
- Pages
- 815-826
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2047280630
- Cited by
- 966
- References
- 0
- FWCI
- 21.48
- Type
- journal article
- Language
- en
- Open access
- green
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- CoChat. (2026). Citation check: Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM. https://app.cochat.ai/papers/10.1021/ct050289g
- The paper
- Vreven, T., Byun, K. S., Komáromi, I., Dapprich, S., Montgomery, J. A., Morokuma, K., & Frisch, M. J. (2006). Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct050289g
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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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