The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
A post-Hartree–Fock model of intermolecular interactions
Abstract
Intermolecular interactions are of great importance in chemistry but are difficult to model accurately with computational methods. In particular, Hartree–Fock and standard density-functional approximations do not include the physics necessary to properly describe dispersion. These methods are sometimes corrected to account for dispersion by adding a pairwise C6∕R6 term, with C6 dispersion coefficients dependent on the atoms involved. We present a post-Hartree–Fock model in which C6 coefficients are generated by the instantaneous dipole moment of the exchange hole. This model relies on occupied orbitals only, and involves only one, universal, empirical parameter to limit the dispersion energy at small interatomic separations. The model is extensively tested on isotropic C6 coefficients of 178 intermolecular pairs. It is also applied to the calculation of the geometries and binding energies of 20 intermolecular complexes involving dispersion, dipole-induced dipole, dipole–dipole, and hydrogen-bonding interactions, with remarkably good results.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
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
Effect of the damping function in dispersion corrected density functional theory
Grimme, S., Ehrlich, S., & Goerigk, L. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21759 · Cited by 28,221
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648
Tkatchenko, A., & Scheffler, M. (2009) · Physical Review Letters · doi:10.1103/physrevlett.102.073005 · Cited by 6,286
Mardirossian, N., & Head-Gordon, M. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54374a · Cited by 986
Najibi, A., & Goerigk, L. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00842 · Cited by 320
Nandy, A., Zhu, J., Janet, J. P., Duan, C., Getman, R. B., & Kulik, H. J. (2019) · ACS Catalysis · doi:10.1021/acscatal.9b02165 · Cited by 91
Is coronene better described by Clar's aromatic π‐sextet model or by the AdNDP representation?
Kumar, A., Duran, M., & Solà, M. (2017) · Journal of Computational Chemistry · doi:10.1002/jcc.24801 · Cited by 46
Active site manipulation in MoS 2 cluster electrocatalysts by transition metal doping
Humphrey, J. J. L., Kronberg, R., Cai, R., Laasonen, K., Palmer, R. E., & Wain, A. J. (2020) · Nanoscale · doi:10.1039/c9nr10702a · Cited by 36
Interpretable Deep-Learning Unveils Structure–Property Relationships in Polybenzenoid Hydrocarbons
Weiss, T., Wahab, A., Bronstein, A. M., & Gershoni-Poranne, R. (2023) · The Journal of Organic Chemistry · doi:10.1021/acs.joc.2c02381 · Cited by 24
Vogt-Geisse, S., Mata, R. A., & Toro-Labbé, A. (2017) · Physical Chemistry Chemical Physics · doi:10.1039/c7cp00809k · Cited by 5
Baranac-Stojanović, M., Stojanović, M., & Aleksić, J. (2024) · New Journal of Chemistry · doi:10.1039/d4nj01526f · Cited by 5
Metadata
- Authors
- Johnson, E. R., & Becke, A. D.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2005-07-08
- Volume
- 123
- Issue
- 2
- Pages
- 24101-24101
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2034465848
- Cited by
- 1,004
- References
- 1
- FWCI
- 10.66
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
