Sökning: "DFT calculations"

Visar resultat 16 - 20 av 251 avhandlingar innehållade orden DFT calculations.

1. 16. Theoretical Investigations of Selected Heavy Elements and Metal-hydrogen Systems by Means of Electronic Structure Calculations

   Författare :Per Andersson; Manuel RichterI; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; actinides; metal-hydrogen systems; DFT; band structure; non-commensurate magnetism; Fysik; Physics; Fysik; fysik; Physics;

   Sammanfattning : Using ab initio electronic structure calculations based on density functional theory the crystal, electronic and magnetic structures of selected materials have been investigated. The materials which are the subjects of these investigations can be divided into two groups. LÄS MER

3. 17. DFT calculations of initial localized corrosion of aluminum : Influence of aqueous ad-layer, chloride ions, and intermetallic particles

   Författare :Min Liu; Jinshan Pan; Ying Chen; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; aluminum alloys; alumina; chloride; surface adsorption; aqueous ad-layer; localized corrosion; corrosion initiation; work function; micro-galvanic effect; density-functional theory; Volta potential; scanning kelvin probe force microscopy; Kemi; Chemistry;

   Sammanfattning : Localized corrosion of aluminum (Al, here including Al alloys) involves a series of physico-chemical processes at the interface between the metal and the aqueous ad-layer or the aqueous solution. The mechanisms that govern localized corrosion are quite complex and have been the subject of many experimental studies. LÄS MER

4. 18. Water Splitting Mechanism on 2D Catalytic Materials : DFT based Theoretical Investigations

   Författare :John Wärnå; Rajeev Ahuja; Sudip Chakraborty; Anton Grigoriev; Henrik Ottosson; Naurang Saini; Uppsala universitet; []
   Nyckelord :Physics and Astronomy specializing in Theoretical Physics; Fysik och astronomi med inriktning mot teoretisk fysik; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Sammanfattning : In this thesis, we have envisaged systematic investigation to predict the water splitting mechanism on ultra-thin two-dimensional (2D) materials using cutting edge computation. Three different families of materials are considered as the case studies - i.MX2 (where M= W and Pt) based transition metal dichalcogenides, ii. LÄS MER

5. 19. Lewis Acid Mediated Alkylation and Diels-Alder Reactions of 2H-Azirines

   Författare :Erik Risberg; KTH; []
   Nyckelord :2H-azirines; Lewis acid activation; chiral ligandsorganolithium reagentsDiels-Alder reactions; DFT-calculations;

   Sammanfattning : This thesis describes the use of 2H-azirines as reactivesubstrates in Lewis acid catalysed nucleophilic additions andin the Diels-Alder reaction.A number of carbon nucleophiles have been added to aseries of 2H-azirines in the presence and absence ofBF3·Et2O. LÄS MER

7. 20. Modelling of alkali-ion battery electrolytes

   Författare :Erlendur Jonsson; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; sodium salts; ab initio; DFT; Batteries; electrolytes; lithium salts; anions;

   Sammanfattning : Lithium-ion batteries are omnipresent in modern electronics. They can be found in laptops, mobile phones and electric vehicles. LÄS MER