Calculation of Solvent Free Energies for Heterogeneous Electron Transfer at the Water–metal Interface: Classical Versus Quantum Behavior

TitleCalculation of Solvent Free Energies for Heterogeneous Electron Transfer at the Water–metal Interface: Classical Versus Quantum Behavior
Publication TypeJournal Article
Year of Publication1995
AuthorsStraus, JB, Calhoun, A, Voth, GA
JournalThe Journal of Chemical Physics
Volume102
Pagination529-539
KeywordsELECTRON TRANSFER WATER PLATINUM QUANTUM MECHANICS CLASSICAL MECHANICS COMPUTERIZED SIMULATION ADIABATIC PROCESSES IRON IONS SOLUTIONS ELECTRODES CHEMICAL REACTIONS FREE ENERGY SAMPLING MOLECULAR DYNAMICS CALCULATIONS REACTION RATES FEYNMAN PATH INTEGRAL
DOI10.1063/1.469431