Search for dissertations about: "molecular dynamics calculation"

Showing result 1 - 5 of 38 swedish dissertations containing the words molecular dynamics calculation.

2. 1. Dissociation dynamics of highly excited molecules: Theory and Experiment

   Author : Shabnam Oghbaie; Synkrotronljusfysik; []
   Keywords : Molecular dissociation; core-electron excitation; double ionization; femtoseconds molecular dynamics; Isomerization; symmetry breaking; momentum imaging; site-selective dissociation; butadiene; cyclopropane; nuclear dynamics; Auger decay;

   Abstract : This thesis presents studies on dissociation of two model molecules: Butadiene and Cyclopropane. Tunable synchrotron radiation was used to ionize or excite the molecules in the gas phase, and the momentum correlation of the resulting fragment ions were measured using a 3D momenta coincident ion spectroscopy. READ MORE

4. 2. Combined Quantum Mechanical and Molecular Dynamics study of paramagnetic complexes : Towards an understanding of electronic spin relaxation

   Author : Shehryar Khan; Michael Odelius; Jozef Kowalewski; Juha Vaara; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; quantum chemistry; zero-field splitting; kemisk fysik; Chemical Physics;

   Abstract : The prime objectives of contrast agents in Magnetic Resonance Imaging (MRI) is to accelerate the relaxation rate of the solvent water protons in the surrounding tissue. Paramagnetic relaxation originates from dipole-dipole interactions between the nuclear spins and the fluctuating magnetic field induced by unpaired electrons. READ MORE

5. 3. A Detailed Kinetic Model for Calculation of the Soot Particle Size Distribution Function

   Author : Fikret Saric; Förbränningsfysik; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Gaser; fluiddynamik; plasma; Motors and propulsion systems; Motorer; framdrivningssystem; plasmas; fluid dynamics; Gases; Fysik; Physics; Computational Fluid Dynamics; Sectional Method; Method of Moments; Diesel Like Engine Condition; Distribution Function; Detailed Kinetic Soot Model; Soot Particle Size;

   Abstract : The soot particle size distribution was studied via numerical simulation under diesel like engine conditions using a detailed kinetic soot model. Two different mathematical methods of the soot model description have been used in this work. In the first part of the work, the method of moments is presented. READ MORE

6. 4. Molecular Simulation of Enzyme Catalysis and Inhibition

   Author : Sinisa Bjelic; Johan Åqvist; Adrian J. Mulholland; Uppsala universitet; []
   Keywords : Theoretical chemistry; enzyme catalysis; enzyme inhibition; computer simulations; molecular dynamics; empirical valence bond method; structure-based inhibitor design; Teoretisk kemi;

   Abstract : The reaction mechanisms for the hemoglobin degrading enzymes in the Plasmodium falciparum malaria parasite, plasmepsin II (Plm II) and histo-aspartic protease (HAP), have been analyzed by molecular simulations. The reaction free energy profiles, calculated by the empirical valence bond (EVB) method in combination with molecular dynamics (MD) and free energy perturbation (FEP) simulations are in good agreement with experimental data. READ MORE

7. 5. Luminescence properties of flexible conjugated dyes

   Author : Jonas Sjöqvist; Patrick Norman; Mikael Lindgren; Jacob Kongsted; Linköpings universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; force field; molecular dynamics; linear absorption; QM MM; absorption spectrum; emission spectrum; water solvation; stokes shift;

   Abstract : In this licentiate thesis the luminescence properties of two flexible conjugated dyes have been studied. The first, Pt1, is a platinum(II) acetylide chromophore used in optical power limiting materials. READ MORE