Search for dissertations about: "theoretical treatment"

Showing result 1 - 5 of 362 swedish dissertations containing the words theoretical treatment.

  2. 1. Beyond treatment? : widening the approach to alcohol problems and solutions

    Author : Jan Blomqvist; Douglas Cameron; Stockholms universitet; []
    Keywords : SAMHÄLLSVETENSKAP; SOCIAL SCIENCES; Social work; Socialt arbete; Social Work; socialt arbete;

    Abstract : The dissertation includes four different studies which, from different points of departure, aim to illuminate problems and prospects of social work with alcohol problems in contemporary Sweden.Paper 1 analyses the historical succession of predominant public images of, and societal responses to, alcohol problems in Sweden during the past century. READ MORE

  4. 2. Theoretical calculations of heavy atom effects in magnetic resonance spectroscopy

    Author : Corneliu I. Oprea; Hans Ågren; Patrik Norman; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; nuclear spin-spin coupling tensor; nuclear shielding tensor; heavy atom effect; hyperfine coupling tensor; restricted-unrestricted approach; Theoretical chemistry; Teoretisk kemi;

    Abstract : This thesis presents quantum chemical calculations, applications of the response function formalism recently implemented within the framework of density functional theory (DFT) by our research group. The purpose of the calculations is to assess the performance of this perturbative approach to determining heavy atom effects on magnetic resonance parameters. READ MORE

  5. 3. Challenges in Enzyme Catalysis - Photosystem II and Orotidine Decarboxylase : A Density Functional Theory Treatment

    Author : Marcus Lundberg; Margareta Blomberg; Per Siegbahn; Jeremy Harvey; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; photosystem II; oxyl radical; manganese systems; orotidine decarboxylase; reaction mechanism; density functional theory; Quantum chemistry; Kvantkemi;

    Abstract : Possibly the most fascinating biochemical mechanism remaining to be solved is the formation of oxygen from water in photosystem II. This is a critical part of the photosynthetic reaction that makes solar energy accessible to living organisms. READ MORE

  6. 4. From Molecular Catalysts to Hybrid Electrodes: A Theoretical Guide

    Author : de Gracia Triviño Juan Angel; Mårten S. G. Ahlquist; Aleksandra Vojvodic; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Abstract : The industrial revolution thrived our society to great technological advancement and a shift from an agrarian to an industrial society. Besides this fact, the side effect has been the development of a society highly dependent on energy, and the main sources of energy are based on non-renewable fossil fuels. READ MORE

  7. 5. Theoretical prediction of properties of atomistic systems : Density functional theory and machine learning

    Author : Alexander Lindmaa; Rickard Armiento; Igor Abrikosov; Torbjörn Björkman; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY;

    Abstract : The prediction of ground state properties of atomistic systems is of vital importance in technological advances as well as in the physical sciences. Fundamentally, these predictions are based on a quantum-mechanical description of many-electron systems. READ MORE