Sökning: "quantum chemical calculation"

Hittade 5 uppsatser innehållade orden quantum chemical calculation.

  1. 1. Kvantkemisk förutsägelse av regioselektivitet och reaktivitet hos SNAr-reaktioner

    Kandidat-uppsats, KTH/Kemiteknik

    Författare :Elias Norstedt; Gunnar Åkerlind; Fredrik Robin; Olof De Verdier; [2023]
    Nyckelord :Kvantkemi; teoretisk kemi; SNAr reaktioner; aromatisk substitution; nukleofil; reaktivitet; regioselektivitet; modell; förutsägelse; lämnande grupp; klorid; bromid; fluorid;

    Sammanfattning : Multivariate regression of several different quantum chemical descriptors was used to build a model for the reactivity of nucleophilic aromatic substitution reactions, i.e. SNAr reactions, through predictingthe molecular reaction site’s Gibb’s free activation energy (ΔG‡). LÄS MER

  3. 2. 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

  4. 3. Multi-energy well kinetic modeling of novel PAH formation pathways in flames

    Master-uppsats, KTH/Kraft- och värmeteknologi

    Författare :Nicola Giramondi; [2016]
    Nyckelord :Polycyclic Aromatic Hydrocarbons; soot; laminar flame; flame calculation; quantum chemical calculation; non-equilibrium kinetic modeling.;

    Sammanfattning : Polycyclic Aromatic Hydrocarbons (PAHs) are harmful by-products formed during combustion of hydrocarbons under locally fuel-rich conditions followed by incomplete combustion. PAHs act as precursors during the formation of soot. PAHs and soot are harmful for human health and legislation limits the emission of unburned hydrocarbons and soot. LÄS MER

  5. 4. Datorbaserad analys av enzymdesign för Diels-Alder  reaktioner

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

    Författare :Philip Olsson; [2011]
    Nyckelord :Diels-Alder; Enzyme Design; Quantum Chemistry; Density Functional Theory DFT ; Protein Docking;

    Sammanfattning : This thesis has been focused around the Diels Alder reaction with the goal to design an enzyme catalyzed reaction pathway. To achieve this goal computer aided enzyme design was utilized. LÄS MER

  7. 5. Quantum Chemical Investigations of Phenol and Larger Aromatic Molecules on TiO2 Surface

    Uppsats för yrkesexamina på grundnivå, Institutionen för fysik, kemi och biologi

    Författare :Maria Karlsson; [2004]
    Nyckelord :Physical chemistry; Adsorption geometries; Anatase; Band gap; Phenol; Solar cells; TiO2; Fysikalisk kemi;

    Sammanfattning : Adsorption of organic molecules at a surface of titanium dioxide (101) anatase is studied using quantum-chemical density functional theory. Anatase can be used in solar cells. For the clean anatase surface the band gap is so large that only UV-light can excite electrons. LÄS MER