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Calculation of solvent free energies for heterogeneous electron transfer at the water–metal interface: Classical versus quantum behavior

✍ Scribed by Straus, Jay B.; Calhoun, August; Voth, Gregory A.

Book ID
111980290
Publisher
American Institute of Physics
Year
1995
Tongue
English
Weight
448 KB
Volume
102
Category
Article
ISSN
0021-9606

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Solvent free energies for electron trans
Solvent free energies for electron transfer at a solution/metal interface. Effect of ion charge and external electric field
✍ Daniel A. Rose; Ilan Benjamin 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 468 KB

Solvent free energies for electron transfer reactions at the water/Pt interface are calculated using molecular dynamics umbrella sampling for different ion charges and external electric fields. In all cases, the free energy curves as a function of solvent coordinate are in reasonable agreement with