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 ...

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 ...

His team is now relying on a different computational chemistry technique, also derived from quantum mechanics, known as coupled-cluster theory, or CCSD(T). "This is the gold standard of quantum ...