The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Wavefunction methods for noncovalent interactions
Abstract
Noncovalent interactions remain poorly understood despite their importance to supramolecular chemistry, biochemistry, and materials science. They are an ideal target for theoretical study, where interactions of interest can be probed directly, free from competing secondary interactions. However, the most popular tools of computational chemistry are not particularly reliable for noncovalent interactions. Here we review recent works in wavefunction‐based quantum chemistry techniques aimed at greater accuracy and faster computations for these systems. We describe recent developments in high‐accuracy benchmarks, a variety of recent wavefunction methods with promise for noncovalent interactions, various approximations to speed up these methods, and recent advances in wavefunction‐based symmetry‐adapted perturbation theory, which provides not only interaction energies but also their decomposition into physically meaningful components. Together, these advances are currently extending robust, accurate computations of noncovalent interactions from systems with around one dozen heavy atoms up to systems with several dozens of heavy atoms. © 2011 John Wiley & Sons, Ltd. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods
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Molnar, L. F., He, X., Wang, B., & Merz, K. M. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3173809 · Cited by 123
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Grimme, S., Hansen, A., Brandenburg, J. G., & Bannwarth, C. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00533 · Cited by 1,621
Parrish, R. M., Burns, L. A., Smith, D. G. A., Simmonett, A. C., DePrince, A. E., Hohenstein, E. G., Bozkaya, U., Sokolov, A. Y., Di Remigio, R., Richard, R. M., et al. (2017) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b00174 · Cited by 1,249
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Self-citationTurner, M. J., Grabowsky, S., Jayatilaka, D., & Spackman, M. A. (2014) · The Journal of Physical Chemistry Letters · doi:10.1021/jz502271c · Cited by 549
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Smith, D. G. A., Burns, L. A., Patkowski, K., & Sherrill, C. D. (2016) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6b00780 · Cited by 532
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Řezáč, J., & Hobza, P. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00526 · Cited by 455
Christensen, A. S., Kubař, T., Cui, Q., & Elstner, M. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00584 · Cited by 446
Marshall, M. S., Burns, L. A., & Sherrill, C. D. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3659142 · Cited by 351
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Metadata
- Authors
- Hohenstein, E. G., & Sherrill, C. D.
- Venue
- WIREs Computational Molecular Science
- Publisher
- Wiley
- Published
- 2011-07-15
- Volume
- 2
- Issue
- 2
- Pages
- 304-326
- ISSN
- 1759-0876 (ISSN-L)
- 1759-0884
- OpenAlex
- W1976267990
- Cited by
- 475
- References
- 2
- FWCI
- 11.47
- Type
- journal article
- Language
- en
- Open access
- closed
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