The DOI matches its Crossref record; 32 of the 32 references it cites were found in a registry or an index.
On the Accuracy of DFT for Describing Hydrogen Bonds: Dependence on the Bond Directionality
Abstract
A set of representative hydrogen bonded dimers has been studied employing density functional theory (DFT) in the Perdew, Burke, and Ernzerhof (PBE) generalized gradient approximation. Our results for hydrogen bond (hb) strengths and geometry parameters show good agreement with those obtained by Møller−Plesset (MP2) or Coupled-Cluster (CC) methods. We observe that the reliability of DFT-PBE for the description of hbs is closely connected to the bond directionality (i.e. the angle between D−H and H···A where D and A are the donor and the acceptor atoms or regions, respectively, in the hb interaction): with increasing deviation from a linear D−H···A arrangement the accuracy of the DFT-PBE decreases.
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Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Density-functional thermochemistry. III. The role of exact exchange
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Density-functional exchange-energy approximation with correct asymptotic behavior
Becke, A. D. (1988) · Physical Review A · doi:10.1103/physreva.38.3098 · Cited by 53,711
Accurate and simple analytic representation of the electron-gas correlation energy
Perdew, J. P., & Wang, Y. (1992) · Physical Review B · doi:10.1103/physrevb.45.13244 · Cited by 25,089
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Density-functional approximation for the correlation energy of the inhomogeneous electron gas
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An all-electron numerical method for solving the local density functional for polyatomic molecules
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Gaus, M., Cui, Q., & Elstner, M. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct100684s · Cited by 1,118
Perspective: How good is DFT for water?
Gillan, M. J., Alfè, D., & Michaelides, A. (2016) · The Journal of Chemical Physics · doi:10.1063/1.4944633 · Cited by 743
A flexible rechargeable aqueous zinc manganese-dioxide battery working at −20 °C
Mo, F., Liang, G., Meng, Q., Liu, Z., Li, H., Fan, J., & Zhi, C. (2019) · Energy & Environmental Science · doi:10.1039/c8ee02892c · Cited by 687
Ice nanoclusters at hydrophobic metal surfaces
Michaelides, A., & Morgenstern, K. (2007) · Nature Materials · doi:10.1038/nmat1940 · Cited by 384
Tran, F., Laskowski, R., Blaha, P., & Schwarz, K. (2007) · Physical Review B · doi:10.1103/physrevb.75.115131 · Cited by 375
Metadata
- Authors
- Ireta, J., Neugebauer, J., & Scheffler, M.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2004-06-09
- Volume
- 108
- Issue
- 26
- Pages
- 5692-5698
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2082011590
- Cited by
- 400
- References
- 32
- FWCI
- 10.44
- Type
- journal article
- Language
- en
- Open access
- closed
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