Search for dissertations about: "Ignat Harczuk"

Found 1 swedish dissertation containing the words Ignat Harczuk.

2. 1. Atomic decomposition of molecular properties

   Author : Ignat Harczuk; Hans Ågren; Olav Vahtras; Per-Olof Åstrand; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

   Abstract : In this thesis, new methodology of computing properties aimed for multipleapplications is developed. We use quantum mechanics to compute propertiesof molecules, and having these properties as a basis, we set up equations basedon a classical reasoning. READ MORE