Quantum-mechanical calculations of solvation free energies. A combined ab initio pseudopotential free-energy perturbation approach
ContributorsVaidehi, N.; Wesolowski, Tomasz Adam; Warshel, Arieh
Published inThe Journal of chemical physics, vol. 97, no. 6, p. 4264-4271
Publication date1992
Abstract
Keywords
- Quantum mechanics
- Solvation
- Free energy
- Ab initio calculations
- Pseudopotential
- Perturbation theory
- Molecules
- Solutions
- Scf calculations
- Lithium ions
- Cations
Affiliation entities
Research groups
Citation (ISO format)
VAIDEHI, N., WESOLOWSKI, Tomasz Adam, WARSHEL, Arieh. Quantum-mechanical calculations of solvation free energies. A combined ab initio pseudopotential free-energy perturbation approach. In: The Journal of chemical physics, 1992, vol. 97, n° 6, p. 4264–4271. doi: 10.1063/1.463928