Voronoi polyhedra and solvent structure for aqueous solutions (III)
- 15 December 1982
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 77 (12) , 6251-6254
- https://doi.org/10.1063/1.443827
Abstract
We enlarge the prescription for Voronoi polyhedra associated with water solvating a solute molecule, to include protons as well as oxide anions. As a result of this variant scheme, different, potentially interesting structural properties of the solute/solvent interface can be uncovered and explored.Keywords
This publication has 8 references indexed in Scilit:
- Unimolecular reaction paths of electronically excited species. IV. The C̃ 2Σ+g state of CO+2The Journal of Chemical Physics, 1982
- Voronoi polyhedra as a tool for studying solvation structureThe Journal of Chemical Physics, 1982
- A molecular dynamics study of water microclusters surrounding a phosphate ionThe Journal of Chemical Physics, 1981
- LIQUID STATE COMPUTER SIMULATIONS OF BIOMOLECULAR SOLVATION PROBLEMS*Annals of the New York Academy of Sciences, 1981
- Construction of Voronoi polyhedraJournal of Computational Physics, 1978
- Improved simulation of liquid water by molecular dynamicsThe Journal of Chemical Physics, 1974
- Free Energy in the Presence of Constraint SurfacesThe Journal of Chemical Physics, 1971
- Molecular Dynamics Study of Liquid WaterThe Journal of Chemical Physics, 1971