Search for dissertations about: "dft"
Showing result 1 - 5 of 404 swedish dissertations containing the word dft.
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1. Computational studies of photodynamic drugs, phototoxic reactions and drug design
Abstract : 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. READ MORE
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2. Photocatalysis for Indoor Air Cleaning : In situ FTIR and DFT Study of Acetaldehyde Photo-Oxidation on TiO2 and Sulfate-Modified TiO2
Abstract : 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. READ MORE
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3. Chiral Lithium N,P-amide Complexes. Synthesis, Applications and Structural Studies by NMR and DFT
Abstract : 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. READ MORE
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4. Water Splitting Mechanism on 2D Catalytic Materials : DFT based Theoretical Investigations
Abstract : 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. READ MORE
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5. Photophysical Properties of Organic and Organometallic molecules
Abstract : 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. READ MORE