DOI: 10.1139/v95-095. The 1994 Alcan Award Lecture Density functional theory as a practical tool in studies of organometallic energetics and kinetics. Beating the heavy metal blues with DFT

The 1994 Alcan Award Lecture Density functional theory as a practical tool in studies of organometallic energetics and kinetics. Beating the heavy metal blues with DFT

10.1139/v95-095

Crossref journal-article

Canadian Science Publishing

Canadian Journal of Chemistry (155)

Abstract

An evaluation is given of approximate density functional theory as a practical tool in studies on organometallic energetics and kinetics. The evaluation covers electronic excitations and ionizations, electron capture, conformational changes, molecular vibrations, and bond energies, as well as reaction profiles. Keywords: density functional theory, energetics, kinetics, organometallic, catalysis.

Bibliography

Ziegler, T. (1995). The 1994 Alcan Award Lecture Density functional theory as a practical tool in studies of organometallic energetics and kinetics. Beating the heavy metal blues with DFT. Canadian Journal of Chemistry, 73(6), 743â761.

Authors 1

Tom Ziegler (first)

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Dates

Type	When
Created	19 years, 3 months ago (May 8, 2006, 8:02 p.m.)
Deposited	2 months ago (July 2, 2025, 1 p.m.)
Indexed	1 month, 2 weeks ago (July 20, 2025, 6:50 p.m.)
Issued	30 years, 3 months ago (June 1, 1995)
Published	30 years, 3 months ago (June 1, 1995)
Published Print	30 years, 3 months ago (June 1, 1995)

Funders 0

None

BibTeX

@article{Ziegler_1995, title={The 1994 Alcan Award Lecture Density functional theory as a practical tool in studies of organometallic energetics and kinetics. Beating the heavy metal blues with DFT}, volume={73}, ISSN={1480-3291}, url={http://dx.doi.org/10.1139/v95-095}, DOI={10.1139/v95-095}, number={6}, journal={Canadian Journal of Chemistry}, publisher={Canadian Science Publishing}, author={Ziegler, Tom}, year={1995}, month=jun, pages={743–761} }

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