Visar resultat 1 - 5 av 399 avhandlingar innehållade ordet DFT.
Sammanfattning : The most important criterion when designing new drugs or improving old ones in order to prevent side effects or at least diminish them is drug safety. Treatment of all diseases generally needs use of either topical application or systemic medications (transported in the blood) during a certain period of time. LÄS MER
2. Photocatalysis for Indoor Air Cleaning : In situ FTIR and DFT Study of Acetaldehyde Photo-Oxidation on TiO2 and Sulfate-Modified TiO2
Sammanfattning : Acetaldehyde is among the group of VOC’s causing the so-called "sick building" syndrome. WHO has estimated that this problem, related to the indoor air-quality, affects one third of all buildings worldwide. TiO2 is an attractive material for the photocatalytic removal of VOC’s in the indoor environment. LÄS MER
3. Chiral Lithium N,P-amide Complexes. Synthesis, Applications and Structural Studies by NMR and DFT
Sammanfattning : Enantiospecific synthesis reactions are of intense interest, owing to the increasing request for enantiopure compounds in both research and industry. Lithium amides containing a secondary chelating group are a class of powerful ligands for asymmetric addition reactions. LÄS MER
Sammanfattning : In this thesis, we have envisaged systematic investigation to predict the water splitting mechanism on ultra-thin two-dimensional (2D) materials using cutting edge computation. Three different families of materials are considered as the case studies - i.MX2 (where M= W and Pt) based transition metal dichalcogenides, ii. LÄS MER
Sammanfattning : Highly correlated quantum chemical methods have been appliedto study the photophysical properties of substituted benzenes.With the inclusion of spin-orbit coupling, the phosphorescencesof these molecules have been calculated usingMulti-CongurationalSelf- Consistent Field (MCSCF) quadraticresponse theory. LÄS MER