Ab initio effective pair potentials for simulations of the liquid state, based on the polarizable continuum model of the solvent
- 1 November 1992
- journal article
- Published by Elsevier in Chemical Physics Letters
- Vol. 199 (6) , 518-524
- https://doi.org/10.1016/0009-2614(92)85003-s
Abstract
No abstract availableThis publication has 21 references indexed in Scilit:
- A Molecular Dynamics Simulation of an Aqueous Beryllium Chloride SolutionMolecular Simulation, 1991
- Charge transfer and curve crossings in the [BeH2O]2+ systemTheoretical Chemistry Accounts, 1991
- A study of the additivity of interactions in cation-water systemsChemical Physics Letters, 1987
- Theoretical study of several Fe(H2o)n2+ clusters at different temperaturesInternational Journal of Quantum Chemistry, 1986
- A molecular dynamics study of the structure of water around the ions Li+, Na+, K+, Ca++, Ni++and Cl-Molecular Physics, 1985
- Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitalsThe Journal of Chemical Physics, 1985
- Molecular dynamics of rigid systems in cartesian coordinates A general formulationMolecular Physics, 1982
- The role of inner-sphere configuration changes in electron-exchange reactions of metal complexesFaraday Discussions of the Chemical Society, 1982
- Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effectsChemical Physics, 1981
- X-ray diffraction study of ferric chloride solutions and hydrated melt. Analysis of the iron (III)–chloride complexes formationThe Journal of Chemical Physics, 1979