Blar i Institutt for kjemi på emneord "Chemistry, Anvendt teoretisk kjemi"
Viser treff 1-10 av 10
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A molecular dynamics study of prolate ellipsoidal nanoparticles adsorbed at liquid-vapour interfaces
(Master thesis, 2017)Nanoparticles may adsorb strongly at liquid-vapour interfaces and form layers, which may be a source for new and interesting materials. It is not fully understood how the nanoparticles adsorbed at the interface interact, ... -
A thermodynamic study of the hydrogen dissociation by the Small System Method and the reactive force field ReaxFF
(Master thesis, 2016)The aim of this thesis was to study the reaction 2H=H2 using the reactive interaction potential ReaxFF. This was done by performing a thermodynamic study, using the ReaxFF and the Small System Method (SSM). The results ... -
Coupled Transport of Heat, Mass and Charge in Ion Exchange Membranes - Aqueous Chloride Systems Relevant for Harvesting of Low-Grade Waste Heat
(Master thesis, 2018)In this thesis, the theory of classical non-equilibrium thermodynamics is used as a tool for the analysis of transport processes in ion exchange membranes, and for designing experiments for the determination of coupling ... -
Density-Based Formulation of Multi-Level Hartree-Fock Theory
(Master thesis, 2016)A scheme for multi-level (embedded) Hartree-Fock theory is developed. The goal is to reduce computational costs by treating different parts of an electronic system with different degrees of accuracy. In this thesis, a ... -
Molecular dynamics simulation of sodium diffusion in amorphous carbon using optimized reactive force field
(Master thesis, 2017)A reactive force fieldhas been optimized to study sodium intercalation and diffusion into graphitic carbon at high temperature. The resulting force field reproduces training data and calculates new data with moderate ... -
A NEXAFS study of thymine tautomers using coupled cluster methods
(Master thesis, 2018)The gas phase geometries of the thirteen different tautomers of thymine were optimized at the level of coupled cluster singles, doubles and perturbative triples, CCSD(T), using an aug-cc-pVDZ basis set. The total energy ... -
Path sampling study of proton transfer reactions using coupled cluster based molecular dynamics
(Master thesis, 2016)Path sampling techniques have been shown to be very efficient tools to study rare events in chemical reaction simulations. Sampling techniques are useful when looking at fairly simple reactions as the breaking of a bond ... -
Predicting the singlet-triplet energy gap of blue organic light emitting diodes
(Master thesis, 2018)Structural and experimental data for 60 different blue emitting dyes were collected from a recent review paper. Various 3D molecular descriptors based on energies, charges and geometry were calculated using KRAKENX and ... -
Thermoelectric Properties of Non-Aqueous Electrochemical Cells - Local Reversible Heat Effects Relevant for Lithium Ion Batteries
(Master thesis, 2018)The aim of this thesis was to investigate the thermoelectric properties and local reversible heat effects of cells relevant to lithium-ion batteries. The theory of non-equilibrium thermodynamics and experimental measurements ... -
Using Localized Molecular Orbitals in the Multi-level Coupled Cluster Approach
(Master thesis, 2016)In multi-level coupled cluster theory local orbitals have traditionally been generated us- ing Cholesky decomposition of the Hartree-Fock density matrix. Orbitals obtained through Cholesky decomposition are not very local ...