Search for dissertations about: "Joachim Sauer"

Found 1 swedish dissertation containing the words Joachim Sauer.

2. 1. Combined Molecular Dynamics and Embedded-Cluster Calculations in Metal Oxide Surface Chemistry

   Author : Björn Herschend; Kersti Hermansson; Micael Baudin; Joachim Sauer; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Inorganic chemistry; embedded-cluster; ab initio; molecular dynamics; metal oxide; ceria; magnesium oxide; adsorption; surface defect; Oorganisk kemi; Inorganic chemistry; Oorganisk kemi;

   Abstract : The development and improvement of the functionality of metal oxides in heterogeneous catalysis and other surface chemical processes can greatly benefit from an atomic-level understanding of the surface chemistry. Atomistic calculations such as quantum mechanical (QM) calculations and molecular dynamics (MD) simulations can provide highly detailed information about the atomic and electronic structure, and constitute valuable complements to experimental surface science techniques. READ MORE