Sökning: "density functinal theory"
Hittade 1 avhandling innehållade orden density functinal theory.
1. Theoretical modeling of metal- and enzyme catalyzed transformations
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
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