The DOI matches its Crossref record; 36 of the 36 references it cites were found in a registry or an index.
Charge distribution in the water molecule—A comparison of methods
Abstract
The charge distribution in the water molecule has been analyzed using a broad variety of basis sets, four different quantum mechanical methods (Hartree–Fock, Becke3LYP, MP2, and QCISD), and six population analysis methods (Mulliken, NPA, AIM, CHELPG, Merz–Kollman, and Resp). The influence of the molecular structure on the calculated atomic charges has been studied using small perturbations of the experimentally determined structure. © 2004 Wiley Periodicals, Inc. J Comput Chem 26: 97–105, 2005
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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
Dunning, T. H. (1989) · The Journal of Chemical Physics · doi:10.1063/1.456153 · Cited by 31,648
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
Krishnan, R., Binkley, J. S., Seeger, R., & Pople, J. A. (1980) · The Journal of Chemical Physics · doi:10.1063/1.438955 · Cited by 17,772
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
Reed, A. E., Curtiss, L. A., & Weinhold, F. (1988) · Chemical Reviews · doi:10.1021/cr00088a005 · Cited by 17,359
Hehre, W. J., Ditchfield, R., & Pople, J. A. (1972) · The Journal of Chemical Physics · doi:10.1063/1.1677527 · Cited by 15,855
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
Kendall, R. A., Dunning, T. H., & Harrison, R. J. (1992) · The Journal of Chemical Physics · doi:10.1063/1.462569 · Cited by 15,496
Note on an Approximation Treatment for Many-Electron Systems
Møller, C., & Plesset, M. S. (1934) · Physical Review · doi:10.1103/physrev.46.618 · Cited by 14,614
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
Cornell, W. D., Cieplak, P., Bayly, C. I., Gould, I. R., Merz, K. M., Ferguson, D. M., Spellmeyer, D. C., Fox, T., Caldwell, J. W., & Kollman, P. A. (1995) · Journal of the American Chemical Society · doi:10.1021/ja00124a002 · Cited by 13,103
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Metadata
- Authors
- Martin, F., & Zipse, H.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 2004-11-16
- Volume
- 26
- Issue
- 1
- Pages
- 97-105
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2040210009
- Cited by
- 342
- References
- 36
- FWCI
- 4.10
- Type
- journal article
- Language
- en
- Open access
- closed
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