Search for dissertations about: "first-principles simulation"

Showing result 1 - 5 of 42 swedish dissertations containing the words first-principles simulation.

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 investigations of planar defects

   Author : Lu Song; Levente Vitos; KTH; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY;

   Abstract : Two types of planar defects, phase interface and stacking fault, are addressed in this thesis. The investigation is mainly carried out for stainless steels which are fundamental materials in modern society. For the phase interface, we investigate the metallic bcc/bcc and fcc/bcc phase interfaces. READ MORE

5. 3. Structure and spectroscopy of bio- and nano-materials from first-principles simulations

   Author : Weijie Hua; Yi LUO; Mauro Stener; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; soft x-ray spectroscopy; bio- and nano-materials; first-principles simulation; host-guest interaction; generalized energy-based fragmentation; Quantum chemistry; Kvantkemi; Spectroscopy; Spektroskopi; SRA - Molecular Bioscience; SRA - Molekylär biovetenskap;

   Abstract : This thesis is devoted to first-principles simulations of bio- and nano-materials,focusing on various soft x-ray spectra, ground-state energies and structures of isolated largemolecules, bulk materials, and small molecules in ambient solutions. K-edge near-edge x-ray absorption fine structure (NEXAFS) spectra, x-ray emission spectra, andresonant inelastic x-ray scattering spectra of DNA duplexes have been studied by means oftheoretical calculations at the density functional theory level. READ MORE

6. 4. Towards First-Principles Understanding of Biomolecular Adsorption

   Author : Svetla Chakarova Käck; Chalmers tekniska högskola; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; DFT; phenol; adenine; graphite; biomolecules; van der Waals interactions; denaturation; protein; lattice models; PAH dimers; adsorption;

   Abstract : A fundamental understanding of the interactions of biomolecules, such as proteins and DNA, with surfaces is of immense importance in numerous applications and poses a true challenge for theory. Density functional theory (DFT) is a quantum-mechanical tool well established for its ability to balance large system size with good accuracy in first-principles studies. READ MORE

7. 5. 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