John Pople, from Somerset, shares the award with his Austrian colleague Walter Kohn and will receive pounds 575,000.
Mr Pople, 72, professor of chemistry at Northwestern University in Chicago since 1986, was given the award for his development of computational methods in quantum chemistry. Mr Kohn, a researcher at the University of California in Santa Barbara, was cited for development of density-functional theory
The two men were described by the Royal Swedish Academy of Sciences, which makes the awards annually on behalf of the Nobel Foundation, as the two most prominent figures in current developments revolutionising chemistry.
Their work in quantum chemistry will be used in pharmaceuticals to study how proteins interact with other molecules, to study the make-up of interstellar matter, or to study chemical reactions in the ozone layer to make the atmosphere cleaner.
"The laureates have each made pioneering contributions in developing methods that can be used for theoretical studies of the properties of molecules and the chemical processes in which they are involved," the academy said.
Mr Pople, a leading figure in the use of the computer in chemistry, had developed the quantum-chemical methodology used in various branches of chemistry, the academy said. He was praised in the citation not only for his computational advances but for making them accessible to others through a computer program he designed.
Mr Kohn's theoretical work formed the basis for simplifying the mathematics in descriptions of the bonding of atoms, a vital precondition for many calculations.
The citation said: "The scientific work of Walter Kohn and John Pople has been crucial for the development of ... quantum chemistry [which] is used nowadays in practically all branches of chemistry, always with the aim of increasing our knowledge of the inner structure of matter." They were among five researchers in the US who won Nobel prizes in physics and chemistry for their advances in quantum science.Reuse content