Search for dissertations about: "Jacob Kongsted"

Found 3 swedish dissertations containing the words Jacob Kongsted.

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

    Author : 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; []
    Keywords : 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;

    Abstract : 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. READ MORE

  4. 2. Extending the capabilities of polarizable embedding through damped linear response theory

    Author : Morten Steen Nørby; Jacob Kongsted; Hans Jörgen Aagaard Jensen; Patrick Norman; Stephan Sauer; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : One of the greater challenges of modern quantum chemistry is to meet the growing demands of a detailed description of macro molecules, such as proteins and RNA/DNA. The size of such systems make it an almost impossible task to, from first principle calculations, obtain any detailed information regarding electronic structure. READ MORE

  5. 3. Luminescence properties of flexible conjugated dyes

    Author : Jonas Sjöqvist; Patrick Norman; Mikael Lindgren; Jacob Kongsted; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; force field; molecular dynamics; linear absorption; QM MM; absorption spectrum; emission spectrum; water solvation; stokes shift;

    Abstract : In this licentiate thesis the luminescence properties of two flexible conjugated dyes have been studied. The first, Pt1, is a platinum(II) acetylide chromophore used in optical power limiting materials. READ MORE