The Art of Molecular Dynamics Simulation
A Chemist's Guide to Density Functional Theory
Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Dover Books on Chemistry)
Essentials of Computational Chemistry: Theories and Models
Statistical Mechanics: Theory and Molecular Simulation (Oxford Graduate Texts)
Molecular Driving Forces: Statistical Thermodynamics in Biology, Chemistry, Physics, and Nanoscience, Second Edition
Materials Modelling using Density Functional Theory: Properties and Predictions
Density Functional Theory: A Practical Introduction