Work

The structures of molecules and the way they react with one another depends on the movement of electrons and their distribution in space, which is determined by the laws of quantum mechanics. However, quantum mechanics requires very complicated calculations for complex systems such as molecules. At the end of the 1960s, John Pople provided vital input on the use of computers for such calculations, including the Gaussian computer program he developed. Using various experimental data, the program can provide descriptions of molecules’ properties and the course of reactions.