Sökning: "B3LYP"

Visar resultat 1 - 5 av 10 uppsatser innehållade ordet B3LYP.

  1. 1. Computational Prediction Of Efficiency Parameters In Organic Solar Cells : From Polymer Donors And Non Fullerene Acceptors

    Kandidat-uppsats, Karlstads universitet/Institutionen för ingenjörs- och kemivetenskaper (from 2013)

    Författare :Martin Karlsson; [2022]
    Nyckelord :Organic solar cells; computational chemistry; DFT.;

    Sammanfattning : The field of organic solar cells is getting more and more attention as the need forrenewable energy sources rises. When developing new materials for organic solar cellssynthesizing the new materials, is a time consuming and costly process. LÄS MER

  3. 2. A model for heterogenic catalytic conversion of carbon dioxide to methanol

    Kandidat-uppsats, Linköpings universitet/Institutionen för fysik, kemi och biologi

    Författare :Elin Johannesson; [2020]
    Nyckelord :Carbon dioxide; methanol; heterogeneous catalysis; zinc oxide; computational chemistry; density functional theory;

    Sammanfattning : Since our society became industrialised, the levels of carbon dioxide in our atmosphere have been steadily rising, to the point where it in early 2020 at is 413 ppm. The high concentration is causing several troubling effects worldwide because of the increase in mean temperature that it creates, which causes longer draughts, more severe floods, and rising seawater levels to name a few. LÄS MER

  4. 3. A quantum chemical study of electronic circular dichroism in alanine oligopeptides

    Kandidat-uppsats, KTH/Skolan för teknikvetenskap (SCI)

    Författare :Thomas Agrenius Gustafsson; [2018]
    Nyckelord :;

    Sammanfattning : Circular dichroism (CD) spectroscopy, exploiting the wavelength-dependentdifferential absorption of left- and right-handed circularly polarized light, isa popular method of protein characterization. Theoretically computed CDspectra from quantum mechanical computer models of peptides can widen theapplicability of the method. LÄS MER

  5. 4. Quantum Chemical Feasibility Study of Methylamines as Nitrogen Precursors in Chemical Vapor Deposition

    Kandidat-uppsats, Linköpings universitet/Kemi

    Författare :Karl Rönnby; [2015]
    Nyckelord :Quantum Chemistry; Computational Chemistry; Density Functional Theory DFT ; B3LYP; Gaussian 4 G4 ; Chemical Vapor Deposition CVD ; Gallium Nitride GaN ; Aluminum Nitride AlN ; Ammonia NH3 ; Methylamine NH2CH3 ; Dimethylamine NH CH3 2 ; Trimethylamine NH CH3 3 ; Trimethylaluminum TMA ; Trimethylgallium TMG ; Decomposition; Adsorption;

    Sammanfattning : The possibility of using methylamines instead of ammonia as a nitrogen precursor for the CVD of nitrides is studied using quantum chemical computations of reaction energies: reaction electronic energy (Δ𝑟𝐸𝑒𝑙𝑒𝑐) reaction enthalpy (Δ𝑟𝐻) and reaction free energy (Δ𝑟𝐺). The reaction energies were calculated for three types of reactions: Uni- and bimolecular decomposition to more reactive nitrogen species, adduct forming with trimethylgallium (TMG) and trimethylaluminum (TMA) followed by a release of methane or ethane and surface adsorption to gallium nitride for both the unreacted ammonia or methylamines or the decomposition products. LÄS MER

  7. 5. Computational chemical investigation of factors affecting the reactivity of the hetero Diels-Alder reaction

    Master-uppsats, KTH/Skolan för kemivetenskap (CHE)

    Författare :Jonas Ståhle; [2012]
    Nyckelord :computational chemistry; hetero Diels-Alder; functional groups; hydrogen bonding catalyst; density functional theory;

    Sammanfattning : Recent research has shown that small hydrogen bonding catalysts can catalyze the hetero Diels-Alder reaction. In this thesis such hydrogen bonding catalysts in conjunction with varying functional groups and their effect on the hetero Diels-Alder reaction have been investigated. The influence of the different solvents has been investigated as well. LÄS MER