The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Adiabatic Connection for Kinetics
Abstract
A new hybrid Hartree−Fock−density functional (HF-DF) model called the modified Perdew−Wang 1-parameter model for kinetics (MPW1K) is optimized against a database of 20 forward barrier heights, 20 reverse barrier heights, and 20 energies of reaction. The results are compared to other hybrid HF-DF methods with the 6-31+G(d,p) basis. The new method reduces the mean unsigned error in reaction barrier heights by a factor of 2.4 over MPW1PW91 and by a factor of 3 over B3LYP.
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Citations
Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
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
An Evaluation of Harmonic Vibrational Frequency Scale Factors
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
Self-citationA mechanistic model of fast pyrolysis of hemicellulose
Zhou, X., Li, W., Mabon, R., & Broadbelt, L. J. (2018) · Energy & Environmental Science · doi:10.1039/c7ee03208k · Cited by 240
Metadata
- Authors
- Lynch, B. J., Fast, P. L., Harris, M., & Truhlar, D. G.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2000-05-09
- Volume
- 104
- Issue
- 21
- Pages
- 4811-4815
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W1981451973
- Cited by
- 1,509
- References
- 3
- FWCI
- 30.82
- Type
- journal article
- Language
- en
- Open access
- closed
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Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
