Sökning: "density functional theory"
Visar resultat 1 - 5 av 75 uppsatser innehållade orden density functional theory.
1. First Principle Calculations & Inelastic Neutron Scattering on the Single-Crystalline Superconductor LaPt2Si2Master-uppsats, KTH/Materialvetenskap
Sammanfattning : This work presents a comprehensive study on single crystalline LaPt2Si2, in which superconductivity and a charge density wave (CDW) coexist. The usage of density functional theory (DFT) modeling and Inelastic Neutron Scattering has been the primary form of investigation, in order to determine all the characteristic features of the sample taken under consideration. LÄS MER
2. Spectroelectrochemical analysis of the Li-ion battery solid electrolyte interphase using simulated Raman spectraUppsats för yrkesexamina på avancerad nivå, Uppsala universitet/Fasta tillståndets fysik
Sammanfattning : Lithium Ion Batteries (LIBs) are important in today's society, powering cars and mobile devices. LIBs consist of a negative anode commonly made of graphite, and a positive cathode commonly made from transition metal oxides. Between these electrodes are separators and organic solvent based electrolyte. LÄS MER
- Master-uppsats, Linköpings universitet/Institutionen för fysik, kemi och biologi
Sammanfattning : Predicting formation energies of crystals is a common but computationally expensive task. In this work, it is therefore investigated how a neural network can be used as a tool for predicting formation energies with less computational cost compared to conventional methods. LÄS MER
- Master-uppsats, Uppsala universitet/Materialteori
Sammanfattning : Identifying the protein content in a cell in a fast and reliable manner has become a relevant goal in the field of proteomics. This thesis computationally explores the potential for silicon nitride nanopores to sense and distinguish single miniproteins, which are small domains that promise to facilitate the systematic study of larger proteins. LÄS MER
- Kandidat-uppsats, Linköpings universitet/Institutionen för fysik, kemi och biologi
Sammanfattning : Since our society became industrialised, the levels of carbon dioxide in our atmosphere have been steadily rising, to the point where it in early 2020 at is 413 ppm. The high concentration is causing several troubling effects worldwide because of the increase in mean temperature that it creates, which causes longer draughts, more severe floods, and rising seawater levels to name a few. LÄS MER