Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

Computational chemistry has its roots in the early attempts by theoretical physicists, beginning in 1928, to solve the Schrödinger equation (see Box 2.1) using hand-cranked calculating machines. These ...

Graph theory isn’t enough. The mathematical language for talking about connections, which usually depends on networks — vertices (dots) and edges (lines connecting them) — has been an invaluable way ...

Computational chemistry bridges quantum mechanics, statistical mechanics and chemical intuition to predict molecular and materials behaviour from first principles. At its heart are ...

Theoretical and computational chemistry unites quantum mechanics, statistical mechanics and algorithmic innovation to predict and rationalise the behaviour of atoms, molecules and materials. At its ...