Sökning: "DFT"

Visar resultat 1 - 5 av 399 avhandlingar innehållade ordet DFT.

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

    Författare :Klefah Abrahem Klefah Musa; Leif Eriksson; Nino Russo; Örebro universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NSAIDs; fluoroquinolone; photodegradation; phototoxicity; drug design; DFT; TD-DFT; Biophysical chemistry; Biofysikalisk kemi; Chemistry; Kemi;

    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

    Författare :Bozhidar Stefanov; Lars Österlund; Uppsala universitet; []
    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

    Författare :Petra Rönnholm; Göteborgs universitet; []
    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. Water Splitting Mechanism on 2D Catalytic Materials : DFT based Theoretical Investigations

    Författare :John Wärnå; Rajeev Ahuja; Sudip Chakraborty; Anton Grigoriev; Henrik Ottosson; Naurang Saini; Uppsala universitet; []
    Nyckelord :Physics and Astronomy specializing in Theoretical Physics; Fysik och astronomi med inriktning mot teoretisk fysik; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    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

  5. 5. Photophysical Properties of Organic and Organometallic molecules

    Författare :Oscar Rubio Pons; KTH; []
    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