Sökning: "DFT"
Visar resultat 11 - 15 av 404 avhandlingar innehållade ordet DFT.
11. 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
12. Nonlocal Correlations in Density Functional Theory
Sammanfattning : In Density Functional Theory, the widely used local and semilocal approximations to the exchange-correlation energy, the local density approximation (LDA) and the generalized gradient approximations (GGAs), lack a physical description of truly nonlocal correlation effects, which are absolutely essential for a proper description of soft matter. A scheme is proposed that provides a basis for systematic improvements beyond LDA and GGA, including correlations at intermediate and long range, giving rise to bonds of pure van der Waals type as well as more intricate, intermediate-range correlation bonds. LÄS MER
13. Dynamics and Reactivity of Cu-species in Cu-CHA for NH3-SCR
Sammanfattning : Copper exchanged chabazite (Cu-CHA) is a state-of-the-art catalyst for deNOx via ammonia assisted selective catalytic reduction (NH3-SCR) in lean burn engines, owing to its good low-temperature activity, and high hydrothermal stability. One challenge for Cu-CHA is, however, the sensitivity to sulfur species, which are present in the exhaust gas. LÄS MER
14. 5-Aminolevulinic acid and derivatives thereof : properties, lipid permeability and enzymatic reactions
Sammanfattning : 5-aminolevulinic acid (5-ALA) and derivatives thereof are widely usedprodrugs in treatment of pre-malignant skin diseases of the cancer treatmentmethod photodynamic therapy (PDT). The target molecule in 5-ALAPDTis protoporphyrin IX (PpIX), which is synthesized endogenously from5-ALA via the heme pathway in the cell. LÄS MER
15. Theoretical modelling of thin film growth in the B-N system
Sammanfattning : In vapour phase deposition, the knowledge and control of homogeneous and heterogeneous reactions in connection to precursor design may lead to the deposition of the desired material; structure or phase. This thesis is a document attempting to increase the knowledge of film growth in the B-N system. LÄS MER