This chapter highlights some of the most prominent research challenges from theoretical/computational chemistry that appear to be amenable to attack with the help of ...

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 ...

We develop theories and computer algorithms to reveal the underlying physical principles that govern the complex kinetics and dynamical behaviors of a variety of intriguing chemical systems, ranging ...

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 ...