John A. Pople, Board of Trustees Professor
Department of Chemistry
Northwestern University

E-mail: pople@chem.northwestern.edu
Phone: 847-491-3403

MA, PhD, Cambridge University

1998 Nobel Laureate in Chemistry [photo]
Fellow, Royal Society, U.K.
Fellow, American Physical Society
Fellow, American Academy of Arts and Sciences
Foreign Associate, National Academy of Sciences
Corresponding Member, Australian Academy of Science
Marlow Medal, Faraday Society
Langmuir Award
Harrison Howe Award
G. N. Lewis Award
Morley Award
Pauling Award
Award for Computers in Chemistry, American Chemical Society
U.S. Senior Scientist Award, Humboldt Foundation
Wheland Award, University of Chicago
Evans Award, Ohio State University
Oesper Award, University of Cincinnati
Davy Medal, Royal Society, U.K.
Wolf Prize
Editorial and Advisory Boards, Molecular Physics, Chemical Physics, Computers in Chemistry

Research Areas
The current emphasis of the Pople group is on theoretical studies of the energies and conformations of organic molecules, the structure of intermolecular complexes, and intermolecular force fields.

The research emphasizes efficient techniques for exploring energy surfaces using Hartree-Fock and Miller-Plesset theories (now complete to the fourth order). They have made particular progress in the direct analytic computation of first and second derivatives of the energy with respect to nuclear coordinates. This work will be continued with attempts to produce further algorithms and to extend derivative techniques to higher orders of perturbation theory. Related work will be undertaken on first- and second-order molecular properties, in which analytic differentiation of the wave function with respect to some external field will be handled by similar techniques.

Other research concerns accurate thermochemical methods. This work focuses on development of Gn theories, including relativistic effects, and on improvements of density functionals.

Related Publications
"The Relativistic Dirac-Coulomb-Fock Effect on Atomization Energies" [with G. S. Kedziora, V. A. Rassolov, M. A. Ratner, P. C. Redfern, and L. A. Curtiss], J. Chem. Phys. 110:7123 (1999).

"Gaussian-3 (G3) Theory for Molecules Containing First- and Second-Row Atoms" [with L. A. Curtiss, K. Raghavachari, P. C. Redfern, and V. A. Rassolov], J. Chem. Phys. 109:7764 (1998).

"6-31G* Basis Set for Atoms K through Zn" [with V. A. Rassolov, M. A. Ratner, and T. L. Windus], J. Chem. Phys. 109:1223 (1998).

"Coulomb-Attenuated Exchange Energy Density Functionals" [with P. M. W. Gill and R. D. Adamson], Mol. Phys. 88:1005 (1996).

"Density Functional Partitions" [with R. D. Adamson and P. M. W. Gill], J. Phys. Chem. 100:6348 (1996).