Avancerad sökning
Hittade 4 avhandlingar som matchar ovanstående sökkriterier.
1. Development and Implementation of Methods in Theoretical Chemistry
Sammanfattning : The method development research in the field of theoretical chemistry is the never ending quest for methods that are faster, gives more accurate results, and expands the possibilities. The work in this thesis is no exception to that statement. LÄS MER
2. Atomic decomposition of molecular properties
Sammanfattning : 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. LÄS MER
3. A first-principles approach to protein–ligand interaction
Sammanfattning : It is still impossible to make an accurate, purely theoretical prediction of the free energy of a ligand binding to a protein in aqueous environment. The two main problems are the immense number of nuclear configurations contributing to the binding free energy and the impossibility to apply accurate quantum-chemical methods to such a large system, even for a single configuration. LÄS MER
4. Modelling of polarization by molecular force fields: Further development of the NEMO potential
Sammanfattning : Understanding of intermolecular interactions are important in order to gain insight into a large number of physical processes. This thesis concerns itself with theoretical modelling of such interactions. In particular there is a focus one of interaction contributions called polarization. LÄS MER
