2008 awardee of the Journal of Physical Organic Chemistry Award for Early Excellence in Physical Organic Chemistry. The award was presented at the 32nd Reaction Mechanisms Conference in Chapel Hill, North Carolina in June 2008.
Dispersion interactions in density-functional theory
Article first published online: 9 SEP 2009
Copyright © 2009 John Wiley & Sons, Ltd.
Journal of Physical Organic Chemistry
Volume 22, Issue 12, pages 1127–1135, December 2009
How to Cite
Johnson, E. R., Mackie, I. D. and DiLabio, G. A. (2009), Dispersion interactions in density-functional theory. J. Phys. Org. Chem., 22: 1127–1135. doi: 10.1002/poc.1606
- Issue published online: 18 NOV 2009
- Article first published online: 9 SEP 2009
- Manuscript Accepted: 1 JUL 2009
- Manuscript Revised: 29 JUN 2009
- Manuscript Received: 31 MAR 2009
- Energy Research and Development (PERD)
- National Science and Engineering Research Council
- density-functional theory;
- dispersion interactions
Density-functional theory (DFT) allows for the calculation of many chemical properties with relative ease, thus making it extremely useful for the physical organic chemistry community to understand and focus on various experiments. However, density-functional techniques have their limitations, including the ability to satisfactorily describe dispersion interactions. Given the ubiquitous nature of dispersion in chemical and biological systems, this is not a trivial matter. Recent advances in the development of DFT methods can treat dispersion. These include dispersion-corrected DFT (using explicit, attractive dispersion terms), parameterized functionals, and dispersion-correcting potentials, all of which can dramatically improve performance for dispersion-bound species. In this perspective, we highlight the achievements made in modeling dispersion using DFT. We hope that this will provide valuable insight to both computational chemists and experimentalists, who aim to study physical processes driven by dispersion interactions. Copyright © 2009 John Wiley & Sons, Ltd.