John Pople: The Mathematician Who Turned the Computer into a Chemical Laboratory

On October thirty-first, nineteen twenty-five, John Anthony Pople was born in Burnham-on-Sea, England. He was a theoretical chemist and mathematician, and his academic field was quantum chemistry and scientific computing.

Pople revolutionized the field of chemistry by developing theoretical methods and computer programs that made it possible to calculate molecular structure and properties directly from the fundamental laws of quantum mechanics. He was the architect behind the GAUSSIAN software, a groundbreaking tool that for the first time made advanced quantum chemical calculations accessible to ordinary chemists worldwide. Through his work from the nineteen-sixties onward, he developed a range of mathematical models, from simple semi-empirical methods to high-accuracy calculations known as "Pople basis sets," which made it possible to predict the yield of chemical reactions, molecular energy levels, and their electronic structure with great precision. For this pioneering development of computational methods in chemistry, which effectively created the field of computational chemistry, John Pople was awarded the Nobel Prize in Chemistry in ninety-eight.