Search for dissertations about: "first-principles calculation"

Showing result 1 - 5 of 30 swedish dissertations containing the words first-principles calculation.

2. 1. First principles simulations of electron transport at the molecule-solid interface

   Author : Hao Ren; Yi Luo; Nicolás Lorente; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; first principles; electron transport; solid surface; inelastic electron tunneling; Quantum chemistry; Kvantkemi;

   Abstract : In this thesis I concentrate on the description of electron transport properties of microscopic objects, including molecular junctions and nano junctions, in particular, inelastic electron tunneling in surface-adsorbate systems are examined with more contemplations. Boosted by the rapid advance in experimental techniques at the microscopic scale, various electric experiments and measurements sprung up in the last decade. READ MORE

4. 2. First-principles study of defects instructural materials

   Author : Li Ruihuan; Levente Vitos; Wei Luo; KTH; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Teknisk materialvetenskap; Materials Science and Engineering;

   Abstract : In this thesis, first we focus on the Helium (He) and He bubbles behavior in three kinds of the most promising candidate structural materials for future fusion reactor. These materials are vanadium, silicon carbide (SiC) composites, and reduced activation ferritic-martensitic (RAFM) steels. READ MORE

5. 3. A first-principles approach to protein–ligand interaction

   Author : Pär Söderhjelm; Beräkningskemi; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; solvation; exchange repulsion; polarizable force fields; polarization; molecular mechanics; quantum chemistry; intermolecular interactions; protein–ligand interaction;

   Abstract : It is still impossible to make an accurate, purely theoretical prediction of the free energy of a ligand binding to a protein in aqueous environment. The two main problems are the immense number of nuclear configurations contributing to the binding free energy and the impossibility to apply accurate quantum-chemical methods to such a large system, even for a single configuration. READ MORE

6. 4. First principles study of oxide semiconductors for solar energy applications

   Author : Maofeng Dou; Clas Persson; Huda Muhammad N.; Sergey Simak; Anna Delin; Peter Johansson; KTH; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; photocatalysis; water splitting; oxynitrides; dielectric function; first-principles calculation; density functional theory; electronic structures; Casimir interaction; Teknisk materialvetenskap; Materials Science and Engineering;

   Abstract : The objectives of this thesis are to understand the electronic structures of oxides and oxynitrides for photocatalytic water splitting, examine the Casimir interaction between oxides, and explore possible approach to bridge the Casimir force and material properties for advanced material research. The studies were performed in the framework of the density functional theory, many-body perturbation theory, i. READ MORE

7. 5. Describing Interstitials in Close-packed Lattices: First-principles Study

   Author : Noura Al-Zoubi; Levente Vitos; Se Kyun Kwon; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES;

   Abstract : Describing interstitial atoms in intermetallics or simple mono-atomic close-packed metals is a straightforward procedure in common full-potential calculations. One establishes a sufficiently large supercell, introduces the interstitial impurity and performs the electronic structure and total energy calculation. READ MORE