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Density-Functional Theory of the Electronic Structure of Molecules
Abstract
Recent fundamental advances in the density-functional theory of electronic structure are summarized. Emphasis is given to four aspects of the subject: (a) tests of functionals, (b) new methods for determining accurate exchange-correlation functionals, (c) linear scaling methods, and (d) developments in the description of chemical reactivity.
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Citations
Cited by
A Chemist's Guide to Density Functional Theory
Koch, W., & Holthausen, M. C. (2001) · Wiley eBooks · doi:10.1002/3527600043 · Cited by 4,880
ELF: The Electron Localization Function
Savin, A., Nesper, R., Wengert, S., & Fässler, T. F. (1997) · Angewandte Chemie International Edition in English · doi:10.1002/anie.199718081 · Cited by 2,706
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
Cramer, C. J., & Truhlar, D. G. (1999) · Chemical Reviews · doi:10.1021/cr960149m · Cited by 2,308
Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity
Domingo, L., Ríos-Gutiérrez, M., & Pérez, P. (2016) · Molecules · doi:10.3390/molecules21060748 · Cited by 1,304
From DFT to machine learning: recent approaches to materials science–a review
Schleder, G. R., Padilha, A. C. M., Acosta, C. M., Costa, M., & Fazzio, A. (2019) · Journal of Physics: Materials · doi:10.1088/2515-7639/ab084b · Cited by 852
Metadata
- Authors
- Parr, R. G., & Yang, W.
- Venue
- Annual Review of Physical Chemistry
- Publisher
- Annual Reviews
- Published
- 1995-10
- Volume
- 46
- Issue
- 1
- Pages
- 701-728
- ISSN
- 0066-426X (ISSN-L)
- 1545-1593
- OpenAlex
- W2123969193
- Cited by
- 1,142
- References
- 0
- FWCI
- 10.25
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Density-Functional Theory of the Electronic Structure of Molecules. https://app.cochat.ai/papers/10.1146/annurev.pc.46.100195.003413
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- Parr, R. G., & Yang, W. (1995). Density-Functional Theory of the Electronic Structure of Molecules. Annual Review of Physical Chemistry. https://doi.org/10.1146/annurev.pc.46.100195.003413
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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.
