BGY Born-Green-Yvon equation (or hierarchy) HNC Hypernetted Chain approximation MC Monte Carlo simulation MD Molecular Dynamics simulation OZ Ornstein-Zernike equation PY Percus-Yevick approximation RFA Rational Function Approximation RMC Reverse Monte Carlo simulation

Acknowledgements Of all people who have contributed to the accomplishment of the work reported in this thesis, my wife Anikó Kende definitely deserves to be first in line: thank you for all your support and for loving me-I do not know what I would do without you. I would also like to take this opportunity to thank for the rest of my family for believing in me and supporting me at all times. I would like to express my gratitude to my supervisor Gergely Tóth for his continuous support, guidance and encouragement as much as in my research as in all matters of life. I would also like to acknowledge the contribution of Norbert Király to the second chapter. I would thank for the opportunity provided by the Chemistry Ph.D. School for providing me an environment to conduct my research and granting me a scholarship which made this thesis possible.