Search for dissertations about: "density functional analysis"

Showing result 16 - 20 of 150 swedish dissertations containing the words density functional analysis.

  2. 16. Electronic and optical properties of conducting polymers from quantum mechanical computations

    Author : Amina Mirsakiyeva; Anna Delin; Igor Zozoulenko; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; density functional theory; DFT; Car-Parrinello molecular dynamics; CPMD; tigh-binding; poly 3; 4-ethylenedioxythiophene ; PEDOT; selenium; PEDOS; tellurium; PEDOTe; poly p-phenylene ; poly para-phenylene ; poly 1; 4-phenylene ; naphthobischalcogenadiazoles; Fysik; Physics;

    Abstract :     Conductive polymers are also known as "organic metals" due to their semiconducting properties. They are found in a wide range of applications in the field of organic electronics. However, the growing number of experimental works is not widely supported with theoretical calculations. READ MORE

  4. 17. Core Level Spectroscopy of Water and Ice

    Author : Dennis Nordlund; Anders Nilsson; Martin Wolf; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; x-ray adsorption spectroscopy; photoemission spectroscopy; x-ray photoelectron spectroscopy; platinum; x-ray emission spectroscopy; density functional theory; hydrogen-bonded; H-bond; water; ice; electronic structure; excited state dynamics; proton dynamics; water adsorption; liquid water; Physics; Fysik;

    Abstract : A core level spectroscopy study of ice and water is presented in this thesis. Combining a number of experiments and spectrum calculations based on density functional theory, changes in the local valence electronic structure are shown to be sensitive to the local H-bonding configurations. READ MORE

  5. 18. Exploring non-covalent interactions between drug-like molecules and the protein acetylcholinesterase

    Author : Lotta Berg; Anna Linusson; Fredrik Ekström; Joel L. Sussman; Umeå universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; acetylcholinesterase; drug discovery; density functional theory; hydrogen bond; nerve-agent antidote; non-covalent interaction; protein-ligand complex; structure-based design; thermodynamics; X-ray crystallography; datorlingvistik; computational linguistics;

    Abstract : The majority of drugs are small organic molecules, so-called ligands, that influence biochemical processes by interacting with proteins. The understanding of how and why they interact and form complexes is therefore a key component for elucidating the mechanism of action of drugs. READ MORE

  6. 19. Atomistic Modelling of Materials for Clean Energy Applications : hydrogen generation, hydrogen storage, and Li-ion battery

    Author : Zhao Qian; Rajeev Ahuja; Börje Johansson; Antonio Ferreira da Silva; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Renewable energy; Materials science; Hydrogen production; Hydrogen storage; Li-ion battery; Density functional theory; SRA - Energy; SRA - Energi; SRA - E-Science SeRC ; SRA - E-vetenskap SeRC ;

    Abstract : In this thesis, a number of clean-energy materials for hydrogen generation, hydrogen storage, and Li-ion battery energy storage applications have been investigated through state-of-the-art density functional theory.As an alternative fuel, hydrogen has been regarded as one of the promising clean energies with the advantage of abundance (generated through water splitting) and pollution-free emission if used in fuel cell systems. READ MORE

  7. 20. Low dimensional Zinc- and Copper Oxides and their Electronic, Vibrational and Photocatalytic Properties

    Author : Jakob Thyr; Tomas Edvinsson; Thomas Wågberg; Uppsala universitet; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; ZnO; Cu2O; CuO; Cu4O3; Photocatalysis; Raman spectroscopy; Nano materials; Quantum confinement; Quantum dots; Size dependent properties; Crystal orientation; Density functional theory; Engineering Science with specialization in Solid State Physics; Teknisk fysik med inriktning mot fasta tillståndets fysik;

    Abstract : Pollution of water resources is a growing problem in the world and this has drawn the attention to photocatalysis, which is an emerging technology for water purification. In this thesis, low dimensional zinc oxide and copper oxides, which are promising photocatalytic materials, have been studied. READ MORE