Search for dissertations about: "theoretical dissertation"

Showing result 1 - 5 of 860 swedish dissertations containing the words theoretical dissertation.

  2. 1. Theoretical Description of Electronic Transitions in Large Molecular Systems in the Optical and X-Ray Regions

    Author : Nanna Holmgaard List; Jacob Kongsted; Hans Jørgen Aagaard Jensen; Roberto Cammi; Jeppe Olsen; Jens Oddershede; Denmark University of Southern Denmark Chemistry and Biology Department of Physics; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Polarizable embedding; multiscale modeling; localized electronic transitions; response theory; QM MM; damped linear response; non-dipolar effects; light-matter interactions; multipole expansion; embedding potentials; local field effects; fluorescent proteins; computational chemistry; MCSCF; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Abstract : The size and conformational complexity of proteins and other large systems represent major challenges for today's methods of quantum chemistry.This thesis is centered around the development of new computational tools to gain molecular-level insight into electronic transitions in such systems. READ MORE

  4. 2. Electronic Structure and Transport in Nanofabricated Low-Dimensional Semiconductor Systems : A theoretical study

    Author : Chuan-Kui Wang; Hongqi Xu; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : Systematic studies of the transport properties in one type of low-dimensional semiconductor nanostructures, in which the motion of carriers is governed by quantum mechanics, are presented in this thesis. In addition, the electronic states in lowdimensional systems fabricated from GaAs / Al?Ga1-?As heterostructures have been investigated by using both transport methods and the static calculations. READ MORE

  5. 3. The Construction of the Professional Identity of the TV News Presenter in Two Chinese News Programmes : A Discourse-Theoretical Analysis

    Author : Yiming Chen; Nico Carpentier; Göran Svensson; Benjamin De Cleen; Ike Picone; Uppsala universitet; []
    Keywords : SAMHÄLLSVETENSKAP; SOCIAL SCIENCES; Discourse theory; Discourse-theoretical analysis; the TV news presenter; professional identity construction; articulation; nodal points; Chinese journalistic practice; Medie- och kommunikationsvetenskap; Media and Communication Studies;

    Abstract : This PhD research project investigates how the professional identity of the Chinese TV news presenter is constructed in two news programmes, Guangdong News and TVS News, both based at Guangdong TV. The overarching theoretical framework of the project takes its inspiration from Laclau and Mouffe's (1985) post-structuralist discourse theory (DT). READ MORE

  6. 4. Computational Studies of Structures and Binding Properties of Protein-Ligand Complexes

    Author : Xu Wang; Yaoquan Tu; Lennart Nilsson; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Abstract : Proteins are dynamic structural entities that are involved in many biophysical processes through molecular interactions with their ligands. Protein-ligand interactions are of fundamental importance for computer-aided drug discovery. READ MORE

  7. 5. Accurate Force Fields for Spectroscopic Studies of Protein–Ligand Interactions and Self-Assembly Structures

    Author : Yogesh Todarwal; Patrick Norman; Daniel Escudero; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Molecular Dynamics Simulations; Force Field Parametrization; Density Functional Theory; Host-Guest Chemistry; Self-Assembly Systems; Neurodegenerative Diseases; Supramolecular Chemistry; Fluorescent Ligands; Oligothiophenes; Cyclonaphthodithiophene Diimides; Sulfonimidamide Organogelators; Helicenes.; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Abstract : The computational prediction of complex molecular behaviors is an essen- tial component of modern chemistry, as it provides a faster and more cost- effective way to explore molecular interactions that may be difficult or even impossible to study experimentally. Molecular dynamics (MD) simulations of- ten serve as a valuable tool for such predictions; however, their accuracy is inherently dependent on the force field (FF) parameters employed. READ MORE