Sökning: "DENSITY-FUNCTIONAL THEORY"

Visar resultat 16 - 20 av 587 avhandlingar innehållade orden DENSITY-FUNCTIONAL THEORY.

1. 16. Subsystem functionals in density functional theory

   Författare :Richard Armiento; KTH; []
   Nyckelord :;

   Sammanfattning : .... LÄS MER

3. 17. Density functional theory for molecular properties

   Författare :Branislav Jansik; KTH; []
   Nyckelord :;

   Sammanfattning : .... LÄS MER

4. 18. Density functional theory applied to phosphorescence

   Författare :Ingvar Tunell; KTH; []
   Nyckelord :;

   Sammanfattning : .... LÄS MER

5. 19. Density functional for van der Waals forces at surfaces

   Författare :Erika Hult; Chalmers tekniska högskola; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; physisorption; surfaces; exchange-correlation energy; van der Waals forces; adhesion; density-functional theory;

   Sammanfattning : .... LÄS MER

7. 20. Interfacial properties of calcium montmorillonite in aqueous solutions : Density functional theory and classical molecular dynamics studies on the electric double layer

   Författare :Guomin Yang; Göran Lindbergh; Ivars Neretnieks; Michael Holmboe; Jan Forsman; KTH; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Clay minerals; Bentonite; density functional theory; molecular dynamics; GROMACS; electric double layer; electrolytes; ionic liquids; primitive model; CLAYFF forcefield.; Chemical Engineering; Kemiteknik;

   Sammanfattning : The swelling properties of Bentonite are highly affected by clay content and the clay-water interactions that arise from the ion distribution in the diffuse double layer formed near the charged montmorillonite (or smectite) surfaces. Existing continuum models describing the electric double layers, such as classical Poisson-Boltzmann and DLVO theory, ignore the ion-ion correlations, which are especially important for multivalent ions at high surface charge and ionic strength. LÄS MER