The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Seemingly Simple Stereoelectronic Effects in Alkane Isomers and the Implications for Kohn–Sham Density Functional Theory
Abstract
A theoretical disaster: In contrast to general opinion, modern density functional methods are not able to even qualitatively describe the overall energetics of simple alkylation reactions (see scheme). The main reason is that the currently used hybrid functionals almost completely neglect the generally relevant electron correlation effects for medium-range electron–electron distances.
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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
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
Cited by
Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3382344 · Cited by 59,686
Self-citationDensity functional theory with London dispersion corrections
Grimme, S. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.30 · Cited by 2,829
Self-citationNajibi, A., & Goerigk, L. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00842 · Cited by 320
Metadata
- Authors
- Grimme, S.
- Venue
- Angewandte Chemie International Edition
- Publisher
- Wiley
- Published
- 2006-06-28
- Volume
- 45
- Issue
- 27
- Pages
- 4460-4464
- ISSN
- 1433-7851 (ISSN-L)
- 1521-3773
- OpenAlex
- W2098985212
- Cited by
- 379
- References
- 3
- FWCI
- 25.13
- Type
- journal article
- Language
- en
- Open access
- closed
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