Search for dissertations about: "theoretical calculations"

Showing result 1 - 5 of 723 swedish dissertations containing the words theoretical calculations.

2. 1. Theoretical Photochemistry : Halogenated Arenes, Phytochromobilin, Ru(II)polypyridyl complexes and 6-4 photoadducts

   Author : Anders Borg; Sten Lunell; Hans Karlsson; Luis Serrano-Andrés; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; Quantum Chemistry; Halogenated Arenes; Phytochromobilin; Phytochrome; Ruthenium; 6-4 photoadducts; Photochemistry; Kvantkemi; Quantum chemistry; Kvantkemi;

   Abstract : This thesis presents Quantum Chemical calculations on the Photochemistry of Halogenated benzenes, Phytochromobilin, Ruthenium Polypyridyl complexes and 6-4 photoadducts in DNA. The work is focused on improving the understanding of a number of experimentally observed photochemical processes in these systems. READ MORE

4. 2. Theoretical studies of porphyrin proteins

   Author : Emma Sigfridsson; Beräkningskemi; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; molecular mechanics; quantum chemical calculations; electrostatic potential charges; atomic charges; ferrochelatase; cytochrome; myoglobin; Porphyrin; haem; QM MM; reorganisation energy; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi;

   Abstract : Different aspects of porphyrin proteins have been studied with theoretical methods. For example, we have studied: - The importance of hydrogen bonds for the discrimination between carbon monoxide and molecular oxygen by myoglobin, the oxygen carrier in muscles, modelling the active site both in vacuum and in the protein matrix - The inner-sphere reorganisation energy during electron transfer for cytochromes compared to other electron-transfer proteins, such as blue copper proteins and Fe-S clusters - The role of porphyrin distortions in the reaction mechanism of ferrochelatase, the enzyme that inserts an iron ion into protoporphyrin IX to make haem - The interaction between different metal sites in ferrochelatase In these studies we have used density functional theory, classical force field methods, and a combination of quantum chemistry and molecular mechanics. READ MORE

5. 3. 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

6. 4. Biomolecule Functionalization of Diamond Surfaces for Implant Applications - A Theoretical Study

   Author : Yuan Tian; Karin Larsson; Lars Ojamäe; Uppsala universitet; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; Diamond; Biomolecules; Functionalization; VEGF; BMP2; Fibronectin; Chitosan; Heparin; RGD peptide; Angiopoietin; Theoretical; Kemi med inriktning mot materialkemi; Chemistry with specialization in Materials Chemistry;

   Abstract : Diamond is a promising material with unique chemical properties. In this thesis, nano-scale diamond quantum size effects were investigated using several chemical property indicators. READ MORE

7. 5. Theoretical Design of Molecular Photonic Materials

   Author : Yanhua Wang; Yi Luo; David Beljonne; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Optical property; Molecular material; Solvent environment; Nuclear vibrations; Aggregation effect; Theoretical chemistry; Teoretisk kemi;

   Abstract : This thesis presents a theoretical study on optical properties of molecular materials. Special emphasis has been put on the influence of solvent environment, nuclear vibrations, and aggregation effects on molecular properties like linear and nonlinear polarizabilities, one- and two-photon absorption probabilities. READ MORE