Uppsatser om density functional theory (dft)

2 uppsatser

Tidsberoende kvantkemiska beräkningar av optisk absorption hos polymerer och molekyler med litet bandgap

Examensarbete, grundnivå · Linköpings universitet

… for the narrow-bandgap polymers LBPF, EP37 and EP62 have been calculated using Density Functional Theory (DFT). Also the vertical excitation energies for the acceptor unit of LBPF have been calculated using the Hartree-Fock (HF), DFT and Coupled Cluster (CC) methods. The …

Datorbaserad analys av enzymdesign för Diels-Alder reaktioner

Magisteruppsats · KTH

This thesis has been focused around the Diels Alder reaction with the goal to design an enzyme catalyzed reaction pathway. To achieve this goal computer aided enzyme design was utilized. Common traditional methods of computational chemistry (B3LYP, MP2) do not do well when …