Constraining the Electron Densities in DFT Method as an Effective Way for Ab Initio Studies of Metal-Catalyzed reactions
ContributorsHong, Gongyi; Strajbl, Marek; Wesolowski, Tomasz Adam; Warshel, Arieh
Published inJournal of computational chemistry, vol. 21, no. 16, p. 1554-1561
Publication date2000
Abstract
Keywords
- Frozen density functional theory (FDFT)
- Metalloenzyme catalyzed reaction
- Hybrid quantum mechanical/molecular mechanics (QM/MM) approaches
- Ab initio free energies
Research group
Citation (ISO format)
HONG, Gongyi et al. Constraining the Electron Densities in DFT Method as an Effective Way for Ab Initio Studies of Metal-Catalyzed reactions. In: Journal of computational chemistry, 2000, vol. 21, n° 16, p. 1554–1561. doi: 10.1002/1096-987X(200012)21:16<1554::AID-JCC12>3.0.CO;2-I
Identifiers
- PID : unige:3208
- DOI : 10.1002/1096-987X(200012)21:16<1554::AID-JCC12>3.0.CO;2-I
ISSN of the journal0192-8651