Search for dissertations about: "ab initio quantum chemical methods and calculations"

Showing result 1 - 5 of 18 swedish dissertations containing the words ab initio quantum chemical methods and calculations.

2. 1. Computational Analysis of Carbohydrates : Dynamical Properties and Interactions

   Author : Robert Eklund; Göran Widmalm; Sören B. Engelsen; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Carbohydrate; DFT; ab initio; docking calculations; Molecular dynamics; Langevin Dynaimcs; structure analysis; carbohydrate-protein interaction; Chemical shift calculations; Spin spin coupling constants.; Organic chemistry; Organisk kemi;

   Abstract : In this thesis a computational complement to experimental observables will be presented. Computational tools such as molecular dynamics and quantum chemical tools will be used to aid in the interpretation of experimentally (NMR) obtained structural data. READ MORE

4. 2. Theoretical Studies on Electronic Structure, Spectra and Conductivity of Pristine and Alkali Doped Polyacetylene

   Author : Lucía Mercedes Rodrigues Monge; Chalmers tekniska högskola; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; theoretical calculations; electron transfer; conductivity; polyacetylene; alkali metal; ab-initio methods; charge transport; semiempirical methods; doping;

   Abstract : The present thesis is a theoretical investigation of the electronic properties of linear polyenes to get an insight into conductive phenomena in pristine and doped polyacetylene. Conductivity in polyacetylene is a complex phenomena and cannot be treated within simple band models. READ MORE

5. 3. Quantum Mechanical Studies of Electron Transport Processes Including Superconductivity

   Author : Agris Klimkans; Chalmers tekniska högskola; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; quantum chemical calculations; ab initio; electronic;

   Abstract : Processes of electron transfer, charge and spin localization, and electron pair transfer have been studied on the basis of the Marcus model and with the help of accurate quantum chemical calculations. A vibrational model, based on the corrections to the Born-Oppenheimerapproximation, which applies in the case of a vanishing barrier in the Marcus model, has been proposed. READ MORE

6. 4. Reaction dynamics on highly excited states

   Author : Johanna Brinne Roos; Åsa Larson; Ioan F. Schneider; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; ab initio calculations; dissociative recombination; resonant ion-pair formation; mutual neutralization; molecular electronic states; molecule-electron collisions; quantum chemistry; molecular dynamics; Chemical physics; Kemisk fysik; Molecular physics; Molekylfysik; kemisk fysik; Chemical Physics;

   Abstract : In this thesis I have performed theoretical studies on the reaction dynamics in few-atom molecules. In particular, I have looked at reaction processes in which highly excited resonant states are involved. READ MORE

7. 5. Excitation and Ground-State Properties of Natural and Modified Nucleic Acid Bases

   Author : Anders Holmén; Chalmers tekniska högskola; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; ab initio; linear dichroism; DFT; transition moment; tautomerism; structure; IR; spectra; DNA bases;

   Abstract : The nucleic acid bases are the carriers of genetic information in DNA and RNA. They are also the main chromophores of nucleic acids and determine their optical properties and sensitivity to UV radiation. READ MORE