John Pople
Sir John Anthony Pople, KBE ( born October 31, 1925 in Burnham -on-Sea, † March 15, 2004 in Sarasota, Florida) was a British mathematician and theoretical chemist.
Life and work
He received his university admissions, where today a computer room and a scholarship named after him at Bristol Grammar School. In the early 1960s he moved to the United States, where he remained for the rest of his life, without giving up his British citizenship. His Bachelor of Arts ( university degree in humanities) he received in 1946 and in 1951 his Ph.D. in mathematics from the University of Cambridge. However, in his doctoral thesis, he treated a chemical Topic: The bonding structure of water. Pople considered himself more as a mathematician, while the theoretical chemists consider him one of the most important representatives of their class.
His first major contribution was in 1953 now called a theory to the approximate calculation of molecular orbitals in pi- electron systems, identical to the Paris and Robert G. Parr of Rudolph in the same year developed theory and Pariser-Parr - Pople as a method. Subsequently, he developed the method in 1965 Complete Neglect of Differential Overlap ( CNDO ) and Intermediate Neglect of Differential shortly thereafter Overlap ( INDO ) for the approximate calculation of the molecular orbitals of three-dimensional molecules and some other methods for computational chemistry. He paved the way for the development of sophisticated computational methods, so-called ab initio methods that model the wave function of Slater orbitals or Gaussian orbitals. In the early days such calculations were very expensive to perform. The advent of microprocessors enables the implementation easier nowadays. Pople initiated one of today's most popular software packages for computational chemistry, the GAUSSIAN suite of programs. However, Pople was excluded from the development of the software in 1991. In fact, even the further use of the software has been denied. The reason for this was Poples rejection of the commercialization of scientific software.
In 1986 he moved from Carnegie - Mellon University in Pittsburgh (Pennsylvania), where he reached his early achievements, at the Northwestern University in Chicago ( Illinois).
Pople and Walter Kohn received the 1998 Nobel Prize in Chemistry. In 2003 he was appointed by Queen Elizabeth II as Knight Commander of the Order of the British Empire.