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Dynamical density functional theory for colloidal particles with arbitrary shape

✍ Scribed by Wittkowski, Raphael; Löwen, Hartmut

Book ID
115467958
Publisher
Taylor and Francis Group
Year
2011
Tongue
English
Weight
546 KB
Volume
109
Category
Article
ISSN
0026-8976

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A new method for incorporating solvent e
A new method for incorporating solvent effect into the classical, ab initio molecular orbital and density functional theory frameworks for arbitrary shape cavity
✍ Thanh N. Truong; Eugene V. Stefanovich 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 489 KB

A new method for calculating the solvation energy of an arbitrary shape solute is presented. In this method, the solvent is treated as a homogeneous dielectric medium with a cavity. The solvation energy is presented in the Hartree-Fock-Roothaan form, which can be incorporated into both molecular orb