Dr. Paul Bagus - The Center for Advanced Scientific Computing and ...

Research Professor
Department of Chemistry
University of North Texas
1155 Union Circle #305070
Denton, Texas 76203-5017
Phone: (940)369-
FAX: (940)565-4318
Email: bagus@unt.edu
PAUL S BAGUS
Professional Interests
Bagus’ theoretical research has focused on topics in two scientific areas: (1) Core level ionization and
excitation, especially as it is relevant for X-ray photoemission spectroscopy, XPS, and X-ray Adsorption
Near Edge Spectroscopy, XANES. And, (2) the chemistry of surfaces with particular emphasis on the
bonding between adsorbates and surfaces. Essentially all of his research has involved using computations
to determine the electronic structure of matter. He has made major contributions to the development of
methods and programs to compute this electronic structure and to analyze the computed wavefunctions.
The methods of analysis that he uses are able to extract, from the computed wavefunctions, information
about the underlying chemical and physical mechanisms responsible for observed phenomena and
properties. Such analyses are especially important since a large fraction of Bagus’ work is directed toward
the understanding, interpretation, and prediction of observable properties. His work is carried out in close
contact, and often in collaboration, with experimentalists and these contacts increase the effectiveness of
his research for scientific and technological advances. For the correct interpretation of core-level
spectroscopies in terms of the chemistry of the materials, it is necessary to include many-body effects
since these are responsible for much of the complex structure observed in these spectra. Bagus has
extended his methods for determining these many-body effects so that relativistic terms, essential for the
correct description of the chemistry of heavy elements, are included.
Education and Employment
1969 Ph.D., 1959 B.S. and M.S. All in Physics at the University of Chicago
2003 - Research Professor, Chemistry Department, University of North Texas
1998 - 2003 Visiting Professor, Chemistry Department, Texas A&M University
1994 - 1998 Visiting Professor of Chemical Physics at the Universities of Bochum, Heidelberg,
Groningen, Paris VI, and Barcelona.
1994 - 1995 Program Officer, National Science Foundation
1968 - 1993 Research Staff Member, IBM Research Division, Almaden Research Center, San Jose,
California
1967 - 1968 Research Associate, University of Chicago, Advisor - C. C. J. Roothaan
1966 - 1967 Visiting Professor, Centre de Mechanique Ondulatoire Applicqué, Paris
Professional Affiliation
• AVS, ACS
Honors and Distinctions
• Fellow, American Physical Society.
• Member, Editorial Board, Journal of Electron Spectroscopy and Related Matters.

• Co-director of a NATO Advanced Study Institute on Core Level Spectroscopies for Magnetic
Phenomena, Erice, Sicily, May 1994.
• Co-director of a NATO Advanced Research Workshop on Cluster Models For Surface And Bulk
Phenomena, Erice, Sicily, 1991.
• Von Humboldt U.S. Senior Scientist Awardee 1980-1981, July-Octorber, 1991, and July-October,
1997.
Relevant Publications (List up to ten publications most pertinent to the subtask out of over 300).
1. C. J. Nelin, P. S. Bagus, M. A. Brown, M. Sterrer, H.-J. Freund, “A New Analysis of the
Broadening of XPS Peaks for Ionic Crystals”, Angew. Chem. Intl. Ed. Engl., 43, 10174 (2011).
2. P. S. Bagus, A. Wieckowski, Ch. Wöll, “Ionic Adsorbates on Metal Surfaces”, Int. J.
Quantum Chem., 110, 2845 (2010).
3. T. Kaspar, T. Droubay, S. Chambers, and P. S. Bagus, “Spectroscopic Evidence for
Ag(III) in Highly Oxidized Silver Films by X-ray Photoelectron Spectroscopy”, J. Phys.
Chem. C, 114, 21562 (2010).
4. P. S. Bagus, C. J. Nelin, E. S. Ilton, H. Kuhlenbeck, S.Shaikhutdinov, M. Baron, H. Abbott, E.
Primorac, and H.-J. Freund, “The Complex XPS of CeO2 : An Analysis in Terms of Atomic and
Charge Transfer Effects” Chem. Phys. Lett., 487, 237 (2010)
5. Benjamin Mintz, Angela K. Wilson, and Paul S. Bagus, “Basis Set Requirements For Interactions
In Ionic Systems: LiCl”, Chem. Phys. Lett., 468, 286 (2009)
6. P. S. Bagus, H.-J. Freund, H. Kuhlenbeck, and E. S. Ilton, “A New Analysis of X-Ray Adsorption
Branching Ratios: Use of Russell-Saunders Coupling”, Chem. Phys. Lett., 455, 331(2008).
7. P. S. Bagus, A. Wieckowski, and H.-J. Freund, “Initial and Final State Contributions to Binding-
Energy Shifts Due to Lattice Strain: Validation of Auger Parameter Analyses”, Chem. Phys. Lett.,
420, 42 (2006).
8. P. S. Bagus, Ch. Wöll, and E. S. Ilton, “A Definitive Analysis of the Rydberg and Valence Antibonding
Character of the States in O K-edge of H2O”, Chem. Phys. Lett., 428, 207 (2006).
9. B. Richter, H. Kuhlenbeck, H.-J. Freund, P.S. Bagus, “Cluster Core Level BE Shifts: The Role of
Lattice Strain”, Phys. Rev. Lett., 93, 026805 (2004).
10. Paul S. Bagus, Francesc Illas, Gianfranco Pacchioni, and Fulvio Parmigiani, “Mechanisms
Responsible For Chemical Shifts of Core-Level Binding Energies and Their Relationship To
Chemical Bonding", J. Elec. Spec. and Related Phen., 100, 215 (1999).
Collaborators from other Institutions
H. Abbot (UVa, Charlottesville); R. Broer (RUG, Groningen); M. Brown (ETH, Zurich); H.-J.
Freund (FHI, Berlin); C. de Graaf (Univ Rovira & Virgili, Tarragona); L. Hozoi (MPI, Stuttgart);
H. Kuhlenbeck (FHI, Berlin); C.J. Nelin (Austin, TX); G. Pacchionoi (Università di Milano-
Bicocca, Italy); F. Parmigiani (Trieste, Italy); E. Primorac (FHI, Berlin); V. S, Staemmler ( RUB,
Bochum); M. Sterrer (FHI, Berlin); S. Shaikhutdinov (FHI, Berlin); A. Wieckowski (Chemistry,
UIUC); G. Witte (U. Marburg, Germany), C. Wöll (KIT, Karlsruhe); Wei-Ping Zhou (BNL)
Graduate and Postdoctoral Advisors
Ph.D. Advisor: C. C. J. Roothaan (Physics, University of Chicago, retired) Postdoctoral: T. L. Gilbert
(ANL, Argonne, Ill. retired)
Thesis Advisor and Postgraduate Scholar Sponsor
(Over 20 during 25 years at IBM Research) I have guided graduate students and postdoctorals
throughout my professional career including people at all of my recent University affiliations.