Sökning: "nuclear spin-spin coupling tensor"

Hittade 2 avhandlingar innehållade orden nuclear spin-spin coupling tensor.

1. 1. Theoretical calculations of heavy atom effects in magnetic resonance spectroscopy

   Författare :Corneliu I. Oprea; Hans Ågren; Patrik Norman; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; nuclear spin-spin coupling tensor; nuclear shielding tensor; heavy atom effect; hyperfine coupling tensor; restricted-unrestricted approach; Theoretical chemistry; Teoretisk kemi;

   Sammanfattning : This thesis presents quantum chemical calculations, applications of the response function formalism recently implemented within the framework of density functional theory (DFT) by our research group. The purpose of the calculations is to assess the performance of this perturbative approach to determining heavy atom effects on magnetic resonance parameters. LÄS MER

3. 2. Density Functional Response Theory with Applications to Electron and Nuclear Magnetic Resonance

   Författare :Corneliu I. Oprea; Olav Vahtras; Antonio Rizzo; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; biochemistry; molecular physics; computer science; Theoretical chemistry; Teoretisk kemi;

   Sammanfattning : This thesis presents quantum chemical calculations, applications of the response function formalism recently implemented within the framework of density functional theory by our research group. The purpose of the calculations is to assess the performance of this perturbative approach to determining heavy atom effects on magnetic resonance parameters. LÄS MER