Handbook Of Computational Chemistry -

Computational chemistry has transformed from a niche academic discipline into the backbone of modern scientific discovery. Whether it is predicting how a new drug interacts with a protein or designing highly efficient solar cells, simulating molecules on a computer saves years of trial and error in the lab.

An excellent desk reference for passing qualifying exams and setting up your first research simulations. Handbook of Computational Chemistry

But with so many algorithms, software packages, and theories out there, where do you start? and theories out there