Sökning: "conformational distortions"

Hittade 2 avhandlingar innehållade orden conformational distortions.

  1. 1. Porphyrin-Based Donor-Bridge-Acceptor Systems: Intrinsic Excited State Deactivation and Intramolecular Energy/Electron Transfer Reactions

    Författare :Joakim Andreasson; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; spectroscopy; superexchange; mediation; energy transfer; porphyrins; conformational gating; conformational distortions; electron transfer;

    Sammanfattning : Intramolecular energy and electron transfer reactions have been studied between porphyrin donor and acceptor moieties. The porphyrin units are covalently linked together by one of three different bridging chromophores to constitute the series of D-B-A systems. LÄS MER

  3. 2. Theoretical Description of Electronic Transitions in Large Molecular Systems in the Optical and X-Ray Regions

    Författare :Nanna Holmgaard List; Jacob Kongsted; Hans Jørgen Aagaard Jensen; Roberto Cammi; Jeppe Olsen; Jens Oddershede; Denmark University of Southern Denmark Chemistry and Biology Department of Physics; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Polarizable embedding; multiscale modeling; localized electronic transitions; response theory; QM MM; damped linear response; non-dipolar effects; light-matter interactions; multipole expansion; embedding potentials; local field effects; fluorescent proteins; computational chemistry; MCSCF; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Sammanfattning : The size and conformational complexity of proteins and other large systems represent major challenges for today's methods of quantum chemistry.This thesis is centered around the development of new computational tools to gain molecular-level insight into electronic transitions in such systems. LÄS MER