In addition to an interest in computer modeling and statistical analysis methods, a career in computational chemistry requires patience, logical thinking, and attention to detail. “People skills” are ...

Students use a high-power computer cluster (100 64-bit CPUs, 400 GB RAM, 6 TB storage) and state-of-the-art computational chemistry programs (aces, gamess, gaussian, molpro, nwchem, qchem) to carry ...

Computational chemistry describes the use of computer modelling and simulation – including ab initio approaches based on quantum chemistry, and empirical approaches – to study the structures ...