Sökning: "meta-GGA"

Hittade 2 avhandlingar innehållade ordet meta-GGA.

1. 1. Quantum Chemical Studies of Radical Cation Rearrangement, Radical Carbonylation, and Homolytic Substitution Reactions

   Författare :Daniel Norberg; Nessima Salhi-Benachenhou; Sten Lunell; Tim Clark; Uppsala universitet; []
   Nyckelord :Quantum chemistry; quantum chemistry; coupled-cluster; density functional theory; meta-GGA; reaction mechanism; potential energy surface; isomerization; fragmentation; dissociation; condensation; addition; SH2; hydrogen abstraction; iodine atom transfer; complex; weakly interacting system; hyperfine coupling constant; Kvantkemi;

   Sammanfattning : 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. LÄS MER

3. 2. Structural and magnetic disorder in crystalline materials : a first principles study

   Författare :Davide Gambino; Björn Alling; Pavel Korzhavyi; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : Disorder in crystalline materials can take different forms and originate from different sources. In particular, temperature introduces disorder in any kind of material. LÄS MER