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 ...

Ever since the Manhattan project in World War II, actinide chemistry has been essential for nuclear science and technology. Yet scientists still seek the ability to interpret and predict chemical and ...

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 ...

Quantum chemistry calculations offer the best combination of efficiency and accuracy for predicting molecular properties. But the complexity of density functional theory and other methods makes them ...

The progress of molecular modelling holds significant promise, thanks to advancements in computational software and hardware. Calculation methods are important to reduce the cost of using chemicals, ...