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Showing 1 to 4 of 4 for “"vdw df"”.
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Decorating Crystallites with Atoms and Small Molecules: A First-Principles Investigation
… der Waals corrected-density functional theory. DFT-D3, DFT-TS, vdW-DF and its variants were employed to carry out the calculations. Surface energies and atomic displacements were computed for the (100) plane of MgO as well as the (110) facet of rutile TiO2 and rutile-type SiO2, GeO2 and ZnF2. …
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An ab Initio Investigation of van der Waals-Rich Systems and a Machine Learning Approach to Finding Analytical Functions Describing Tabulated Data
… the non-local van der Waals density functional (vdW-DF) working within density functional theory (DFT), with accurate quantum chemistry calculations and experimental results to serve as a reference against which we compare our results. Properties calculated for (H<sub>2</sub>O)<sub>n</sub> with …
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A multiscale study of atomic interactions in the electrochemical double layer applied to electrocatalysis
… layer, a correction code applied to plane-wave DFT techniques is used to realistically simulate an electrochemical setup under potential control as an electrode with variable explicit charge screened by ions in solution. The scheme is first used to shed light on the nature of the stretching …
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A Theoretical and Experimental Investigation of the Physical and Chemical Properties of Solid Nanoscale Interfaces
… this effect, we use density functional theory (DFT) with the inclusion of van der Waals (vdW) interactions to study the effect of long-range interactions on the adsorption characteristics of various organic molecules (i.e. benzene, olympicene radical, and sexithiophene) on transition metal …