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 ...

Develop an in-demand skill set combining a technical understanding of chemistry with expertise in computers and computation. Support advancements in any branch of chemistry. Explore rapidly expanding ...

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 ...

Computing hasn’t changed fundamentally since the advent of the abacus 4,500 years ago. But that could change imminently as the world ushers in the quantum computer, a radically new type of computing ...

A view looking at one corner of a the Frontier supercomputer. The machine's black cabinets receed into the background in a bright, white room. The back of these cabinets have been removed to show red ...