Tytuł pozycji:
Ciągłe i dyskretne modele rozpuszczalnika w badaniach struktury elektronowej
Solvent effects play a very important role in chemistry since most chemical reactions and biological processes take place in solution. Accurately representing the influence of solvent upon molecules in solution is an important and long-standing goal of theoretical chemistry. A particular important aspect of solvation is the electrostatic interaction of solute system with its surroundings. The aim of this work was to present and compare various theoretical treatments of solvent effects, based on continuous models (Born- Onsager-Kirkwood method, virtual charge method, generalized Born method, polarizable continuum model and conductor-like screening model) and discrete representation of solvent molecules (Monte Carlo and molecular dynamics methods, free energy perturbation method, reference interaction site method and Langevin dipoles model).