Useful Books for the wannabe Computational Chemist:


  • Introduction to Computational Chemistry (2nd Edition, 2006) by Frank Jensen
  • Essentials of Computational Chemistry: Theories and Models (2004) by Christopher J. Cramer
  • Computational Organic Chemistry (2007) by Steven M. Bachrach
  • Handbook of Computational Quantum Chemistry (2005) by David B. Cook
  • Molecular Modelling: Principles and Applications (2nd Edition, 2001) by Andrew Leach
  • Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (1996) by Attila Szabo, Neil S. Ostlund
  • Molecular Electronic-Structure Theory (2000) by Trygve Helgaker, Poul Jorgensen, Jeppe Olsen
  • Methods of Molecular Quantum Mechanics (2nd Edition) by R. McWeeny
  • Molecular Quantum Mechanics (2005) by Peter Atkins, Ronald Friedman
  • Theory and Applications of Computational Chemistry: The First Forty Years (2005) by Clifford Dykstra, Gernot Frenking, Kwang Kim, Gustavo Scuseria
  • Ab Initio Molecular Orbital Theory (1986) by Warren J. Hehre, Leo Radom, Paul v.R. Schleyer, John Pople
  • Mathematics for Quantum Chemistry by Jay Martin Anderson
  • Ideas of Quantum Chemistry (2007) by Lucjan Piela
  • Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science (2009) by Markus Reiher, Alexander Wolf
  • Introduction to Relativistic Quantum Chemistry (2007) by Kenneth G. Dyall, Knut Faegri Jr.
  • Computational Chemistry of Solid State Materials: A Guide for Materials Scientists, Chemists, Physicists and others by Richard Dronskowski
  • Encyclopedia of Computational Chemistry (5 Volumes, 1998), by Paul v.R. Schleyer
  • Methods of Electronic-Structure Calculations: From Molecules to Solids (2000) by Michael Springborg
  • A Chemist's Guide to Density Functional Theory (2nd Edition, 2001) by Wolfram Koch, Max C. Holthausen
  • Density-Functional Theory of Atoms and Molecules (1989) by Robert G. Parr and Yang Weitao
  • Density Functional Theory: A Practical Introduction (2009) by David Sholl, Janice A Steckel
  • Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods (2009) by Dominik Marx, Juerg Hutter
  • Electronic Structure: Basic Theory and Practical Methods (2008) by Richard M. Martin
  • Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods (2006) by Jorge Kohanoff
  • Quantum Chemistry: The Development of Ab Initio Methods in Molecular Electronic Structure Theory (1984) by Henry F. Schaefer III
  • Atomic and Electronic Structure of Solids (2003) by Efthimios Kaxiras
  • The Electronic Structure and Chemistry of Solids by P. A. Cox
  • Understanding Molecular Simulation (2nd Edition, 2001) by Berend Smit, Daan Frenkel
  • Computer Simulation of Liquids by M. P. Allen, D. J. Tildesley
  • The Art of Molecular Dynamics Simulation by D. C. Rapaport