A combined density functional and molecular dynamics simulation of a quantum water molecule in aqueous solution
- 15 July 1994
- journal article
- Published by Elsevier in Chemical Physics Letters
- Vol. 224 (3-4) , 291-296
- https://doi.org/10.1016/0009-2614(94)00540-0
Abstract
No abstract availableKeywords
This publication has 29 references indexed in Scilit:
- Comparison of local-density and Hartree–Fock calculations of molecular polarizabilities and hyperpolarizabilitiesThe Journal of Chemical Physics, 1993
- The accurate calculation of dipole moments and dipole polarizabilities using Gaussian‐based density functional methodsInternational Journal of Quantum Chemistry, 1992
- Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validationCanadian Journal of Chemistry, 1992
- Computer simulation of the dynamics of induced polarization fluctuations in waterThe Journal of Physical Chemistry, 1991
- Excess electron migration in liquid waterThe Journal of Physical Chemistry, 1989
- An electron–water pseudopotential for condensed phase simulationThe Journal of Chemical Physics, 1987
- Computer simulation of molecular liquid mixtures. I. A diatomic Lennard-Jones model mixture for CO2/C2H6The Journal of Chemical Physics, 1986
- Computer Simulation of the Static Dielectric Constant of Systems with Permanent Electric DipolesAnnual Review of Physical Chemistry, 1985
- Comparison of simple potential functions for simulating liquid waterThe Journal of Chemical Physics, 1983
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965