Atomistic Models : concepts in computational chemistry

This text is to a large extent a result of teaching two courses in molecular modeling and computational chemistry at the Norwegian University of Science and Technology (NTNU) in Trondheim. An introductory course in Molecular Modeling has been given annually since 2002 on the M.Sc. level based on the book by Leach (Leach 2001). This course gives an introduction to and an overview of the topic, including the basic elements in computational quantum chemistry, force fields and molecular simulations, as well as some more specialized topics as free-energy calculations and solvation models. A biannual course on the Ph.D. level, Advanced Molecular Modeling, has been given since 2004 based on own lecture notes and review papers. These notes have previously been used in a course organized by Prof. Kurt V. Mikkelsen at Aarhus University (1995) and annually at the University of Copenhagen (1997-2002). For this course, two sets of lecture notes, Intermolecular Interactions and Simulations of Liquids, were developed, where the notes on Intermolecular Interactions are based on an introductory chapter in my Ph.D. thesis (Åstrand 1994). The notes have also been used in a course on Intermolecular Interactions at the University of Tromsø in 2002, and at a summer school in Molecular Dynamics and Chemical Kinetics: Exploitation of Solar Energy at the University of Copenhagen annually since 2013. This text is therefore the result of lecture notes gathered and updated continuously over the years.