Sökning: "transition-state force field"

Hittade 4 avhandlingar innehållade orden transition-state force field.

  1. 1. Theoretical Studies of Cytochrome P450

    Författare :Patrik Rydberg; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; Proteins; enzymology; Proteiner; enzymologi; Theoretical chemistry; transition-state force field; peroxidase; theoretical chemistry; molecular dynamics; density functional theory; cytochrome P450; porphyrin; haem; heme; kvantkemi; Teoretisk kemi;

    Sammanfattning : The cytochromes P450 are a large enzyme family that is found in all living organisms and takes part in both endogenous and exogenous metabolism. They are primarily mono-oxygenases and perform a wide range of reactions. LÄS MER

  3. 2. Theoretical Investigations of C–O Activation in Biomass

    Författare :Pemikar Srifa; Joseph Samec; Supa Hannongbua; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; DFT calculations; global minima hopping; reactive force field; lignin; palladium; nucleophilic substitution; organisk kemi; Organic Chemistry;

    Sammanfattning : This thesis focuses on using computational chemistry approaches to study how biobased molecules interact with both homo- and heterogeneous catalysts. The reaction mechanisms of such transformations have also been studied. LÄS MER

  4. 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

  5. 4. Palladium-catalyzed aromatic coupling and allylic substitution

    Författare :Helena Hagelin; KTH; []
    Nyckelord :;

    Sammanfattning : Different types of palladium(II)-catalyzed aromatic couplingreactions have been investigated.The cyclization of diphenyl ether was found to be moresensitive to reaction conditions than was the cyclization ofthe diphenylamine derivatives. LÄS MER