Sökning: "TP-DFT calculations"

Hittade 2 avhandlingar innehållade orden TP-DFT calculations.

1. 1. Structure and bonding of sulfur-containing molecules and complexes

   Författare :Emiliana Damian Risberg; Magnus Sandström; Ingmar Persson; Tsun-Kong Sham; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Sulfur species; x-ray absorption and vibrational spectroscopy; TP-DFT calculations; Chemistry; Kemi; strukturkemi; Structural Chemistry;

   Sammanfattning : Synchrotron-based spectroscopic techniques enable investigations of the many important biological and environmental functions of the ubiquitous element sulfur. In this thesis the methods for interpreting sulfur K-edge X-ray absorption near edge structure (XANES) spectra are developed and applied for analyses of functional sulfur groups. LÄS MER

3. 2. Structure Modeling with X-ray Absorption and Reverse Monte Carlo: Applications to Water

   Författare :Mikael Leetmaa; Lars G M Pettersson; John Rehr; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; water structure; x-ray absorption; spectroscopy; diffraction; reverse monte carlo; XAS; EXAFS; XANES; RMC; TP-DFT spectrum calculations; Physics; Fysik; kemisk fysik; Chemical Physics;

   Sammanfattning : Water is an important substance. It is part of us, of our environment, and is a fundamental prerequisite for the existence of life as we know it. The structure of water is still, after over 100 years of research on the subject, however under debate. LÄS MER