Sökning: "atomistic approaches"
Visar resultat 1 - 5 av 15 avhandlingar innehållade orden atomistic approaches.
1. Interatomic total-energy potentials for atomistic simulations of metallic systems
Sammanfattning : .... LÄS MER
2. A Study of Group 13-Nitride Atomic Layer Deposition : Computational Chemistry Modelling of Atomistic Deposition Processes
Sammanfattning : The crystalline solids aluminium nitride (AlN), gallium nitride (GaN) and indium nitride (InN), together with their alloys, are of huge interest in the semiconductor industry. Their bandgaps span an extensive range from 6.0 eV for AlN to 0.7 eV for InN, with GaN in between at a bandgap of 3. LÄS MER
3. Interactions in aqueous salt solutions : Atomistic modelling versus experiment
Sammanfattning : The research in this thesis investigates how atoms and molecules constituting aqueous salt solutions interact using computational approaches, namely Monte Carlo simulations and molecular dynamics simulations. In the first paper, an atomistic model was developed for aqueous solutions of sodium thiocyanate and potassium thiocyanate (NaSCN and KSCN). LÄS MER
4. Modeling and simulation of intrinsically disordered proteins
Sammanfattning : This work is primarily about the development, validation and application of computer simulation models for intrinsically disordered proteins, both in solution and in the presence of uniformly charged, ideal surfaces. The models in question are either coarse-grained or atomistic in nature, and their applications are dependent on the specific purpose of each study. LÄS MER
5. Linear models for multiscale materials simulations : Towards a seamless linking of electronic and atomistic models for complex metal oxides
Sammanfattning : Multiscale modelling approaches, connecting data from electronic structure calculations all the way towards engineering continuum models, have become an important ingredient in modern materials science. Materials modelling in a broader sense is already amply used to address complex chemical problems in academic science, but also in many industrial sectors. LÄS MER
