Textbook in PDF format Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. Computational chemistry provides insights into how chemicals can bind in the active site of a protein to block or promote its function. Computational chemists' daily work influences our understanding of the way the world works, helps manufacturers design more productive and efficient processes, characterizes new compounds and materials, and helps other researchers extract useful knowledge from mountains of data. This book presents insight on accurately applying computational chemistry techniques to everyday chemistry problems