Sökning: "DFT calculations"

Visar resultat 11 - 15 av 251 avhandlingar innehållade orden DFT calculations.

1. 11. Quantum aspects of hydrogen in metals and oxides from density-functional calculations

   Författare :Per G. Sundell; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; diffusion; density functional theory; hydrogen; quantum tunneling; electronic structure; perovskite oxide; metal; first-principles; DFT.; ab-initio;

   Sammanfattning : Atomic hydrogen dissolved in a solid or adsorbed on a solid surfacedisplays many remarkable features, and is a subject ofgreat technological interest.An increased understanding of hydrogen/solid systems can supportthe development of areas as diverse asproton exchange membranes for fuel cells,heterogeneous catalysis, and growth of semiconductor devices. LÄS MER

3. 12. Photocatalysis for Indoor Air Cleaning : In situ FTIR and DFT Study of Acetaldehyde Photo-Oxidation on TiO2 and Sulfate-Modified TiO2

   Författare :Bozhidar Stefanov; Lars Österlund; Uppsala universitet; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TiO2; acetaldehyde; crotonaldehyde; dimer; adsorption; DFT; FTIR; photocatalysis; micro-kinetic modeling; acid–base properties; surface functionalization; Solid State Physics; Fasta tillståndets fysik; Materialvetenskap; Materials Science;

   Sammanfattning : Acetaldehyde is among the group of VOC’s causing the so-called "sick building" syndrome. WHO has estimated that this problem, related to the indoor air-quality, affects one third of all buildings worldwide. TiO2 is an attractive material for the photocatalytic removal of VOC’s in the indoor environment. LÄS MER

4. 13. Atomic layer epitaxy of copper

   Författare :Per Mårtensson; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Chemistry; Atomic Layer Epitaxy; ALE; copper; ab initio calculations; DFT; CuCl; Cu thd 2; selectivity; Kemi; Chemistry; Kemi; Inorganic Chemistry; oorganisk kemi;

   Sammanfattning : The high electric and thermal conductivity of copper has made it to a prime candidate as interconnect material in future integrated circuits. In this thesis, Atomic Layer Epitaxy has been used to deposit thin copper films on a variety of substrates, using both CuCl and Cu(II)2,2,6,6-tetramethyl-3,5-heptanedionate, Cu(thd)2, as precursors and hydrogen as reducing agent. LÄS MER

5. 14. Chiral Lithium N,P-amide Complexes. Synthesis, Applications and Structural Studies by NMR and DFT

   Författare :Petra Rönnholm; Göteborgs universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; 6Li NMR; Asymmetric synthesis; N; P-ligands; DFT; Molecular mechanics;

   Sammanfattning : Enantiospecific synthesis reactions are of intense interest, owing to the increasing request for enantiopure compounds in both research and industry. Lithium amides containing a secondary chelating group are a class of powerful ligands for asymmetric addition reactions. LÄS MER

7. 15. Protein unfolding by interfaces and interactions between polycyclic aromatic hydrocarbons

   Författare :Svetla Chakarova Käck; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; first-principles calculations; PAH; denaturation; protein-interface interactions; van der Waals interactions; lattice models; polycyclic aromatic hydrocarbons; DFT; density functional theory;

   Sammanfattning : In order to theoretically study large and complex systems, a variety of approaches that can be categorized loosely as top-down or bottom-up are followed. While our vision is to bridge the gap between these approaches and use them together in multiscale materials modeling, the present thesis is limited to give examples of each type of approach in the study of soft-matter systems. LÄS MER