- Essentials of Computational Chemistry: Theories and Models by Christopher Kramer (Prof. at the U. of Minnesota)
- The Art of Molecular Dynamics Simulation by D. C. Rapaport
- The Theory of Intermolecular Forces, 2nd Ed (2013).pdf by Anthony Stone
- Excerpt from Understanding Molecular Simulations 2nd Ed.pdf by Daan Frenkel & Berend Smit
- Molecular Modeling and Simulation; An Interdisciplinary Guide, 2nd Ed (2010).pdf by Tamar Schlick
- Polymorphism in Molecular Crystals (2002).pdf by Joel Bernstein
- Crystallography And Crystal Defects, 2nd Ed (2012).pdf by Anthony Kelly & Kevin Knowles
- Numerical Optimization, 2nd Ed (2006).pdf by Jorge Nocedal & Stephen J. Wright
- Molecular Modelling Principles and Applications(2001).pdf Part 1, pages 1-395 by Andrew R. Leach; Part 2, pages 395-end
- Introduction to Solid State Physics(2005).pdf by Charles Kittel
- Physical Chemistry: Quantum Chemistry and Spectroscopy(2018).pdf by Thomas Engel
- [Terrell L. Hill] An Introduction to Statistical Mechanics.pdf
- [D. Chandler] Introduction To Modern Statistical Mechanics (1987).pdf
- [A. Cooksy] Physical Chemistry; Thermodynamics, Statistical Mechanics, and Kinetics (2014).pdf
- [Donald A. McQuarrie] Statistical Mechanics.pdf
- [A. Zangwill] Modern Electrodynamics, 1st Ed (2012).pdf