Sökning: "DFT calculations"
Visar resultat 16 - 20 av 251 avhandlingar innehållade orden DFT calculations.
16. Theoretical Investigations of Selected Heavy Elements and Metal-hydrogen Systems by Means of Electronic Structure Calculations
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
17. DFT calculations of initial localized corrosion of aluminum : Influence of aqueous ad-layer, chloride ions, and intermetallic particles
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
18. Water Splitting Mechanism on 2D Catalytic Materials : DFT based Theoretical Investigations
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
19. Lewis Acid Mediated Alkylation and Diels-Alder Reactions of 2H-Azirines
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
20. Modelling of alkali-ion battery electrolytes
Sammanfattning : Lithium-ion batteries are omnipresent in modern electronics. They can be found in laptops, mobile phones and electric vehicles. LÄS MER