Calculation of solvation free energies using a density functional/molecular dynamics coupled potential

Calculation of solvation free energies using a density functional/molecular dynamics coupled potential

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Bibliographic Details
Published in:Journal of physical chemistry (1952) Vol. 97; no. 46; pp. 11868 - 11870
Main Authors: Stanton, Robert V, Hartsough, David S, Merz, Kenneth M
Format: Journal Article
Language:English
Published: Washington, DC American Chemical Society 01-11-1993
Subjects:
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Chemistry
Density-functional theory
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
General and physical chemistry
Physics
Solutions
Solvation. Solvent properties
Density functional
Solvation
Computer simulation
Coupled method
Radial distribution function
Molecular dynamics method
Theoretical study
Potential method
Thermodynamic properties
Hamiltonian
Free energy
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Description
Bibliography:istex:9D73254BEF89133EC8ADE0B71212DF6C60B3ED0D
ark:/67375/TPS-4HD8KQRS-R
ISSN:0022-3654
1541-5740
DOI:10.1021/j100148a005