The DOI matches its Crossref record; 6 of the 6 references it cites were found in a registry or an index.
Development of density functionals for thermochemical kinetics
Open accessAbstract
A density functional theory exchange-correlation functional for the exploration of reaction mechanisms is proposed. This functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for transition state barriers but, unlike previous attempts at such a functional, this improved accuracy does not come at the expense of equilibrium properties. This makes it a general-purpose functional whose domain of applicability has been extended to transition states, rather than a specialized functional for kinetics. The improvement in BMK rests on the inclusion of the kinetic energy density together with a large value of the exact exchange mixing coefficient. For this functional, the kinetic energy density appears to correct “back” the excess exact exchange mixing for ground-state properties, possibly simulating variable exchange.
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Cites
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A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
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Merrick, J. P., Moran, D., & Radom, L. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp073974n · Cited by 2,735
Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Alecu, I. M., Zheng, J., Zhao, Y., & Truhlar, D. G. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100326h · Cited by 1,667
Mardirossian, N., & Head-Gordon, M. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54374a · Cited by 986
Decomposition kinetics of perfluorinated sulfonic acids
Khan, M. Y., So, S., & da Silva, G. (2020) · Chemosphere · doi:10.1016/j.chemosphere.2019.124615 · Cited by 101
Metadata
- Authors
- Boese, A. D., & Martin, J. M. L.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2004-08-22
- Volume
- 121
- Issue
- 8
- Pages
- 3405-3416
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2088902741
- Cited by
- 1,517
- References
- 6
- FWCI
- 23.55
- Type
- journal article
- Language
- en
- Open access
- green
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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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