Journal
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
Volume 22, Issue 12, Pages 1127-1135Publisher
WILEY
DOI: 10.1002/poc.1606
Keywords
density-functional theory; dispersion interactions
Categories
Funding
- Program for Energy Research and Development (PERD)
- National Science and Engineering Research Council
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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 (C) 2009 John Wiley & Sons, Ltd.
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