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Visar resultat 6 - 10 av 251 avhandlingar som matchar ovanstående sökkriterier.
6. Thermodynamic modeling of materials systems for nanowires: CALPHAD, DFT and experiments
Sammanfattning : .... LÄS MER
7. Density Functional Theory Calculations of Graphene based Humidity and Carbon Dioxide Sensors
Sammanfattning : Graphene has many interesting physical properties which makes it useful for plenty of applications. In this work we investigate the possibility of using graphene as a carbon dioxide and humidity sensor. LÄS MER
8. Nitrogen and Water in High Temperature Corrosion - Insights from First Principle Calculations
Sammanfattning : Service life-time of alloys used in high temperature applications is often limited by corrosion. FeCrAl(Re) alloys are partially designed to form a protective α-alumina oxide scale at elevated temperatures in order to mitigate further oxidation. LÄS MER
9. Infrared and Photoelectron Spectroscopic Studies of Adsorbates on Solid Surfaces: Experiments and DFT Calculations
Sammanfattning : In general, the more complex and real a system is, with all its interactions with solvents and contaminations etc., the harder it is to accurately model it and reproduce the experimental results by calculations. LÄS MER
10. Quantum and quantum-classical calculations of core-ionized molecules in varied environments
Sammanfattning : Computational quantum chemistry methods have been applied in two particular cases: to provide insight to photoionization induced fragmentation of HgBr2 and HgCl2 molecules, and to study core-electron binding energies and chemical shifts of molecules in liquid, surface adsorbed and polymeric environments in the framework of quantum mechanics/molecular mechanics (QM/MM). In the photodissociation studies the computational work is based on the relativistic Dirac equation as the systems present strong spin-orbit interaction affecting the fragmentation processes. LÄS MER
