Interfacial solvation modelling with PCM

Abstract

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), which is an implicit and versatile way to include solvent-related effect in the QM calculations. The classical implementation of this model is available in most of popular QM program suites, regrettably usually only including electrostatic effects. Within the following thesis a formalism to include the non-electrostatic contributions (mainly dispersion and repulsion) in the calculation is derived and discussed, together with the extension to surfaces and interfaces. Thesis is closed with three papers/manuscripts based on the current results of the presented model.