Blar i forfatter Doktorgradsavhandlinger (NT-fak) "Mozgawa, Krzysztof"
-
Interfacial solvation modelling with PCM
Mozgawa, Krzysztof (Doctoral thesis; Doktorgradsavhandling, 2016-02-17)The effect of surfaces and interfaces on the molecular properties and structure is of a great interest in the applied sciences and technology. In the following thesis, a theoretical framework for the calculations of the free energy and properties, including the effect of interfaces and surfaces, in quantum-mechanical formalism is presented. The model of choice is Polarizable Continuum Method (PCM), ...