Sökning: "DFT"

Visar resultat 1 - 5 av 283 avhandlingar innehållade ordet DFT.

  1. 1. Computational studies of photodynamic drugs, phototoxic reactions and drug design

    Detta är en avhandling från Örebro : Örebro universitet

    Författare :Klefah Abrahem Klefah Musa; Örebro universitet.; [2009]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NSAIDs; fluoroquinolone; photodegradation; phototoxicity; drug design; DFT; TD-DFT; NATURAL SCIENCES Chemistry Physical chemistry Biophysical chemistry; NATURVETENSKAP Kemi Fysikalisk kemi Biofysikalisk kemi; Kemi; Chemistry;

    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. 2. Photocatalysis for Indoor Air Cleaning : In situ FTIR and DFT Study of Acetaldehyde Photo-Oxidation on TiO2 and Sulfate-Modified TiO2

    Detta är en avhandling från Uppsala : Uppsala universitet

    Författare :Bozhidar Stefanov; Uppsala universitet.; [2013]
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TiO2; acetaldehyde; crotonaldehyde; dimer; adsorption; DFT; FTIR; photocatalysis; micro-kinetic modeling; acid–base properties; surface functionalization; Solid State Physics; Fasta tillståndets fysik; Materialvetenskap; Materials Science;

    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. 3. Chiral Lithium N,P-amide Complexes. Synthesis, Applications and Structural Studies by NMR and DFT

    Detta är en avhandling från Uppsala : Uppsala universitet

    Författare :Petra Rönnholm; Göteborgs universitet.; Gothenburg University.; [2011]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; 6Li NMR; Asymmetric synthesis; N; P-ligands; DFT; Molecular mechanics;

    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

  4. 4. Photophysical Properties of Organic and Organometallic molecules

    Detta är en avhandling från Stockholm : Bioteknologi

    Författare :Oscar Rubio Pons; KTH.; [2004]
    Nyckelord :molecule; two-photon absorption; singlet-triplet. spin-orbit; CASSCF; emission; phosphorescence; DFT; B3LYP;

    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

  5. 5. First-principles calculations of polymer interactions

    Detta är en avhandling från Stockholm : Bioteknologi

    Författare :Jesper Kleis; [2005]
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; polymer structure; polyvinylchloride.; polypropylene; polyethylene; sparse material systems; Density functional theory; polymer interactions; van der Waals interaction; polymer crystal; soft matter; DFT;

    Sammanfattning : This thesis reports on studies of interactions in sparse matter by first-principles calculations, in particular polymeric systems. The focus is on the three unbranched simple polymers: polyethylene (PE), isotactic polypropylene (PP) and isotactic polyvinylchloride (PVC), which together represent an important class of materials that form complexes stabilized by weak but long-range dispersive interactions. LÄS MER