Understanding Molecular Simulation: From Algorithms to Applications (Computational Science Series, Vol 1)

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)

Intermolecular and Surface Forces

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