Sökning: "Emelie Ertan"

Hittade 2 avhandlingar innehållade orden Emelie Ertan.

1. 1. Ab initio simulations of vibrational and electronic structure evaluated against K-edge resonant inelastic X-ray scattering

   Författare :Emelie Ertan; Michael Odelius; Laurent Duda; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; resonant inelastic X-ray scattering; hydrogen bonding; ultra fast dynamics; density functional theory; multi-configurational calculations; kemisk fysik; Chemical Physics;

   Sammanfattning : The work of this thesis is focused on investigation of electronic and molecular structure and dynamics a molecular species in solutions and minerals in relation to resonant inelastic X-ray scattering (RIXS). The studies have been carried out by means of quantum chemistry calculations using density functional theory (DFT) and multi-configurational methods and quantum dynamics simulations using wave packet dynamics and ab initio molecular dynamics. LÄS MER

3. 2. Quantum chemical calculations of multidimensional dynamics probed in resonant inelastic X-ray scattering

   Författare :Emelie Ertan; Michael Odelius; Åsa Larson; Oriol Vendrell; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; X-ray spectroscopy; RASSCF; density functional theory; ultrafast nuclear dynamics; kemisk fysik; Chemical Physics;

   Sammanfattning : This thesis is devoted to the theoretical study of the dynamical processes induced by light-matter interactions in molecules and molecular systems. To this end, the multidimensional nuclear dynamics probed in resonant inelastic X-ray scattering (RIXS) of small molecules, exemplified by H2O (g) and H2S (g), as well as more complex molecular systems, exemplified by NH3 (aq) and kaolinite clay, are modelled. LÄS MER