Understanding Molecular Simulation van Daan Frenkel and Berend Smit is a textbook on molecular simulation and computational chemistry. It covers simulation methods for studying molecular behavior and material properties.
The book explains the underlying principles of statistical mechanics and chemical physics, and shows how different simulation algorithms work and are applied. Theory is combined with practical examples, algorithmic explanations, and case studies from various scientific disciplines.
This third edition has been updated with current methods, recent developments, and new applications in the field of molecular modeling. The reference work provides both students and researchers with a solid foundation for understanding and using modern molecular simulation techniques.
Understanding Molecular Simulation is internationally regarded as a standard reference work for professionals in computational chemistry, materials science, and molecular physics.