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A Computer Simulation of the Electronic Structure of Leucine in Aqueous Solution

✍ Scribed by X. Wang; H. Zheng

Publisher
Springer US
Year
2011
Tongue
English
Weight
840 KB
Volume
40
Category
Article
ISSN
0095-9782

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πŸ“œ SIMILAR VOLUMES

Excited states of a hydrated electron an
Excited states of a hydrated electron and aqueous chloride by computer simulation
✍ Daniel Borgis; Arnulf Staib πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 860 KB

Results of adiabatic molecular dynamics simulations for a hydrated electron and the aqueous chloride anion are reported. A novel technical feature is the efficient representation of solute electronic wavefunctions in terms of floating spherical Gaussian orbitals. The simulations account for the coup