Sökning: "Jonas Nyhlén"

Hittade 2 avhandlingar innehållade orden Jonas Nyhlén.

  1. 1. Mechanistic Studies on Transition Metal and Biocatalytic Systems by Computer Modeling

    Detta är en avhandling från Stockholms universitet

    Författare :Jonas Nyhlén; Stockholms universitet.; [2008]
    Nyckelord :;

    Sammanfattning : .... LÄS MER

  2. 2. Theoretical modeling of metal- and enzyme catalyzed transformations

    Detta är en avhandling från Stockholm : Department of Organic Chemistry, Stockholm University

    Författare :Jonas Nyhlén; Stockholms universitet.; [2010]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; density functinal theory; computational chemistry; directed evolution; enzyme; mechanistic studies; catalysis; ruthenium; hydrogen transfer; racemization; artificial photosynthesis; frustrated lewis pairs; hydrogen storage; NATURAL SCIENCES Chemistry Organic chemistry; NATURVETENSKAP Kemi Organisk kemi; organisk kemi; Organic Chemistry;

    Sammanfattning : This thesis is focused on describing and predicting catalytic reactions. The major part of the work is based on density functional theory (DFT). In some cases where the size of the investigated system precluded the use of more accurate methods molecular dynamics was employed. LÄS MER