Search for dissertations about: "meta-GGA"
Found 2 swedish dissertations containing the word meta-GGA.
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1. Quantum Chemical Studies of Radical Cation Rearrangement, Radical Carbonylation, and Homolytic Substitution Reactions
Abstract : Quantum chemical calculations have been performed to investigate radical cation rearrangement, radical carbonylation, and homolytic substitution reactions of organic molecules. The rearrangement of the bicyclopropylidiene radical cation to the tetramethyleneethane radical cation is predicted to proceed with stepwise disrotatory opening of the two rings. READ MORE
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2. Structural and magnetic disorder in crystalline materials : a first principles study
Abstract : Disorder in crystalline materials can take different forms and originate from different sources. In particular, temperature introduces disorder in any kind of material. READ MORE