This is the physical chemistry textbook for students with an affinity for computers It offers basic and advanced knowledge for students in the second year of chemistry masters studies and beyond. In seven chapters the book presents thermodynamics chemical kinetics quantum mechanics and molecular structure including an introduction to quantum chemical calculations molecular symmetry and crystals. The application of physicalchemical knowledge and problem solving is demonstrated in a chapter on water treating both the water molecule as well as water in condensed phases.Instead of a traditional textbook topdown approach this book presents the subjects on the basis of examples exploring and running computer programs Mathematica discussing the results of molecular orbital calculations performed using Gaussian on small molecules and turning to suitable reference works to obtain thermodynamic data. Selected Mathematica codes are explained at the end of each chapter and crossreferenced with the text enabling students to plot functions solve equations fit data normalize probability functions manipulate matrices and test physical models. In addition the book presents clear and stepbystep explanations and provides detailed and complete answers to all exercises. In this way it creates an active learning environment that can prepare students for pursuing their own research projects further down the road.Students who are not yet familiar with Mathematica or Gaussian will find a valuable introduction to computerbased problem solving in the molecular sciences. Other computer applications can alternatively be used. For every chapter learning goals are clearly listed in the beginning so that readers can easily spot the highlights and a glossary in the end of the chapter offers a quick lookup of important terms.