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Dr. Paul S. Bagus

Research Professor

University of North Texas

Department of Chemistry

( ) -

Email: bagus@unt.edu

Education

  • PhD, University of Chicago, 1965
    Major: Physics
  • BS, University of Chicago, 1958
    Major: Physics
  • MS, University of Chicago, 1958
    Major: Physics

Professional Positions

    Professional

  • Research Professor, University of North Texas. University of North Texas. (2003 - Present).
  • Visiting Professor, Texas A&M University. Texas A&M University. (1998 - 2003).
  • Visiting Professor, Universities of Bochum. Universities of Bochum. (1994 - 1998).
  • Program Officer, National Science Foundation. National Science Foundation. (1994 - 1995).
  • Research Staff Member, IBM Research Division. IBM Research Division. (1968 - 1993).
  • Research Associate, University of Chicago. University of Chicago. (1967 - 1968).
  • Maitre des Conferences, Associe, Centre de Mechanique Ondulatoire Applicque. Centre de Mechanique Ondulatoire Applicque. (1966 - 1967).

Professional Memberships

  • American Chemical Society. (March 2, 2004 - Present).
  • American Vaccum Society. (January 1, 1985 - Present).
  • American Physical Society. (January 21, 1969 - Present).

Development Activities

  • Other (Diversity and Inclusion Training), Diversity and Inclusion Training, UNT. Denton,TX,United States of America. (January 2020 - December 2023).
  • Other (Ethics Training), Ethics Training, UNT. Denton,TX,United States of America. (January 2020 - December 2023).
  • Other (Intellectual Property Training), Intellectual Property Training, UNT. Denton,TX,United States of America. (January 2020 - December 2023).

Teaching

Directed Student Learning

  • Supervised Research, "Calculation of chemical bonding in Ag and Au compounds," Chemistry. (2020 - 2021).

Awards and Honors

  • Fellow of the American Vacuum Society, American Vacuum Society. (October 2021).
  • Gaede-Langmuir Award, AVS. (October 20, 2016).
  • Fellow of the American Physical Society, APS. (November 7, 1975).
  • Visiting Professor, Karlsruhe Institute of Technology. (November 25, 2022).
  • Visiting Professor, University of Warsaw Biological and Chemical Research Centre. (May 27, 2019).
  • Von Humboldt U.S. Senior Scientist Award, Alexander Von Humboldt Foundation. (July 1997).
  • Von Humboldt U.S. Senior Scientist Award, Alexander Von Humboldt Foundation. (July 1991).
  • Von Humboldt U.S. Senior Scientist Award, Alexander Von Humboldt Foundation. (1980).

Research

Published Intellectual Contributions

    Book

  • Pacchioni, G., Bagus, P.S., Parmigiani, F. (2013). Cluster models for surface and bulk phenomena. 283 Springer Science & Business Media.
  • Bagus, P.S., Pacchioni, G., Parmigiani, F. (2013). Core level spectroscopies for magnetic phenomena: Theory and experiment. 345 Springer Science & Business Media.

    • Book Chapter

  • Bagus, P.S., Nelin, C.J., Penchoff, D.A., Windus, T.L., Peterson, C.C. (2021). Computation of Vibrational Excitations in XPS Spectroscopy. 1388 American Chemical Society.
  • Bagus, P.S. (2013). The Golden Years at LMSS and IBM San Jose. Pioneers of Quantum Chemistry. 197–220. ACS Publications.
  • Bagus, P. (2011). The eurosystem: Costs and tragedies. Institutions in Crisis: European Perspectives on the Recession. 117-141. https://api.elsevier.com/content/abstract/scopus_id/84881673812
  • Müller, W., Bagus, P.S. (1986). Analyses for the C-O Stretch Frequency Shifts of CO Chemisorbed on Cu(100) in the Absence and Presence of an Electric Field. Studies in Surface Science and Catalysis. 26 (C) 103-112. https://api.elsevier.com/content/abstract/scopus_id/77956957464
  • Hermann, K., Müller, W., Bagus, P.S. (1986). Interaction and Vibrations of CN− Chemisorbed on Cu(100):Theoretical Studies. Studies in Surface Science and Catalysis. 26 (C) 107-116. https://api.elsevier.com/content/abstract/scopus_id/77956948905
  • Avouris, P., Bagus, P.S., Nelin, C.J. (1986). Unfilled levels and excited states of adsorbates on metal surfaces. Studies in Surface Science and Catalysis. 26 (C) 269-287. https://api.elsevier.com/content/abstract/scopus_id/77956976390
  • Kay, E., Bagus, P.S. (1978). Topics in surface chemistry. (I-VIII+408p.); US$ 51.00 https://api.elsevier.com/content/abstract/scopus_id/85042243538

    • Conference Proceeding

  • Bagus, P.S., Nelin, C.J. (2018). Theoretical analysis of the properties of Pu(IV) and Pu(VI). Plutonium Futures - The Science 2018. 344-347. https://api.elsevier.com/content/abstract/scopus_id/85067013137
  • Omary, M.A., Otten, B., Bagus, P.S. (2016). Giant spin-orbit splitting in Au (I)-phosphine complexes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 252
  • Kaden, W., Büchner, C., Lichtenstein, L., Stuckenholz, S., Ringleb, F., Heyde, M., Sterrer, M., Freund, H., Giordano, L., Pacchioni, G., others. (2014). Exploring the binding mechanisms and physical properties of Pd and Au atoms over thin-film SiO2/Ru (0001) supports. Abstracts of Papers of the American Chemical Society. 247
  • Bagus, P.S., Wieckowski, A., Wöll, C.H. (2010). Ionic adsorbates on metal surfaces. International Journal of Quantum Chemistry. 110 (15) 2844-2859. https://api.elsevier.com/content/abstract/scopus_id/77958103259
  • Nelin, C.J., Bagus, P.S., Ilton, E.S., Chambers, S.A., Kuhlenbeck, H., Freund, H.J. (2010). Relationships between complex core level spectra and materials properties. International Journal of Quantum Chemistry. 110 (15) 2752-2764. https://api.elsevier.com/content/abstract/scopus_id/77958095814
  • Bagus, P.S., Pacchioni, G. (2008). On the origin of bonding and vibrational frequency shifts for CO adsorbed on neutral, cationic and anionic gold clusters. Journal of Physics: Conference Series. 117 (1) https://api.elsevier.com/content/abstract/scopus_id/50849095200
  • Determan, J., Yockel, S., Grimes, T., Omary, M.A., Bagus, P.S., Cundari, T.R., Wilson, A.K. (2005). Transition metal chemistry: Towards accurate energetic description. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 230 U2774--U2774.
  • Bagus, P.S., Wieckowski, A. (2005). Core level binding energy shifts in metal nanoparticles: The role of lattice strain. Proceedings - Electrochemical Society. PV 2005-11 76-89. https://api.elsevier.com/content/abstract/scopus_id/33751296501
  • Bagus, P.S. (1985). CLUSTER MODEL THEORETICAL STUDY OF THE INTERACTION AND PENETRATION OF F ON A Si SURFACE.. Materials Research Society Symposia Proceedings. 38 179-188. https://api.elsevier.com/content/abstract/scopus_id/0022280719
  • Bagus, P.S., Batra, I.P., Bauschlicher, C.W., Broer, R. (1983). Theoretical calculation of vibrations of adsorbed species. Studies in Surface Science and Catalysis. 14 (C) 225-232. https://api.elsevier.com/content/abstract/scopus_id/0020882974
  • Bagus, P.S., Hermann, K., Seel, M. (1980). BONDING AND PHOTOEMISSION OF CHEMISORBED MOLECULES: MOLECULAR ORBITAL CLUSTER MODEL THEORY.. Journal of vacuum science & technology. 18 (2) 435-452. https://api.elsevier.com/content/abstract/scopus_id/0018986443
  • Bagus, P.S., Bauschlicher, C.W. (1977). THEORETICAL STUDY OF THE SITE DEPENDENCE OF THE SURFACE VIBRATIONAL FREQUENCIES OF H ADSORBED ON A Be SURFACE.. 2 989-991. https://api.elsevier.com/content/abstract/scopus_id/0017706006

    • Editorial Material

  • Andre, J., Bagus, P.S., Dupuis, M. (2022). Preface to special issue on advances in quantum chemistry Preface. Other. 34 (44)

    • Editorial, Journal

  • Bagus, P.S. (2003). Preface. Molecular Physics. 101 (1-2) 1-2. https://api.elsevier.com/content/abstract/scopus_id/85023941008

    • Erratum, Journal

  • Bauschlicher, C.W., Walch, S.P., Bagus, P.S., Brundle, C.R. (1983). Erratum: Comment on "evidence for two states of chemisorbed oxygen in Ni(100)." (Physical Review Letters (1983) 50, 20 (1630)). Physical Review Letters. 50 (20) 1630. https://api.elsevier.com/content/abstract/scopus_id/35949022009

    • Journal Article

  • Balogun, K., Ganesan, A., Chukwunenye, P., Gharaee, M., Adesope, Q., Nemsak, S., Bagus, P.S., Cundari, T.R., D'Souza, F., Kelber, J.A. (2023). Vanadium oxide, vanadium oxynitride, and cobalt oxynitride as electrocatalysts for the nitrogen reduction reaction: a review of recent developments. Journal of Physics: Condensed Matter. IOP Publishing.
  • Bagus, P.S., Nelin, C.J., Rosso, K.M., Schacherl, B., Vitova, T. (2023). Electronic Structure of Actinyls: Orbital Properties. Inorganic Chemistry. https://api.elsevier.com/content/abstract/scopus_id/85183005309
  • Bagus, P.S., Suzer, S. (2022). 6p valence relativistic effects in 5d photoemission spectrum of Pb atom and bonding properties of Pb-dimer using Dirac-Hartree-Fock formalism including many-body effects. Other. 40 (4)
  • Barreto, J., Caetano, R., Ramos, M.I., Ali, A., Felix, G., Annese, E., Nilius, N., Freund, H.-., Archanjo, B.S., Achete, C.A., Bagus, P.S., Stavale, F. (2022). Core-level binding energy shifts between interior, terrace and edge atoms in MnO(001) thin films. Surface Science. 725
  • Balogun, K., Chukwunenye, P., Anwar, F., Ganesan, A., Adesope, Q., Willadsen, D., Nem\vs\'ak, S, Cundari, T.R., Bagus, P.S., D’Souza, F., others. (2022). Interaction of molecular nitrogen with vanadium oxide in the absence and presence of water vapor at room temperature: Near-ambient pressure XPS. The Journal of Chemical Physics. 157 (10) 104701. AIP Publishing LLC.
  • Balogun, K., Chukwunenye, P., Anwar, F., Ganesan, A., Adesope, Q., Willadsen, D., Nem\vs\'ak, S, Cundari, T.R., Bagus, P.S., D’Souza, F., others. (2022). Interaction of molecular nitrogen with vanadium oxide in the absence and presence of water vapor at room temperature: Near-ambient pressure XPS. The Journal of Chemical Physics. 157 (10) AIP Publishing.
  • Bagus, P.S., Nelin, C.J., Brundle, C.R., Crist, B.V., Ilton, E.S., Lahiri, N., Rosso, K.M. (2022). Main and Satellite Features in the Ni 2p XPS of NiO. Inorganic Chemistry.
  • Bagus, P.S., Nelin, C.J., Brundle, C.R., Crist, B.V. (2022). Many-body effects for the Mg 2s XPS of MgO. Other. 40 (2)
  • Bagus, P.S., Nelin, C.J., Brundle, C.R., Crist, B.V., Lahiri, N., Rosso, K.M. (2022). Origin of the complex main and satellite features in Fe 2p XPS of Fe2O3. Physical Chemistry Chemical Physics. 24 (7) 4562-4575.
  • Bagus, P.S., Sousa, C., Illas, F. (2022). XPS binding energy shifts as a function of bond distances: a case study of CO. Other. 34 (15)
  • Balogun, K.A., Chukwunenye, P., Anwar, F., Ganesan, A., Adesope, Q., Willadsen, D., Nemsak, S., Cundari, T.R., Bagus, P.S., D'Souza, F., Kelber, J.A. Interaction of molecular nitrogen with vanadium oxide in the absence and presence of water vapor at room temperature: Near-ambient pressure XPS. Journal of Chemical Physics. No.
  • Bagus, P.S., Nelin, C.J., Brundle, C.R., Crist, B.V., Lahiri, N., Rosso, K.M. Origin of the complex main and satellite features in Fe 2p XPS of Fe2O3. Physical Chemistry Chemical Physics. 24 4562.
  • Brundle, C.R., Crist, B.V., Bagus, P.S. (2021). Accuracy limitations for composition analysis by XPS using relative peak intensities: LiF as an example. Other. 39 (1)
  • Bagus, P., Brundle, C.R., Crist, B.V. (2021). Shake Loss Intensities in XPS: Theory, Experiment, and Atomic Composition Accuracy for MgO and Related Compounds. Journal of Vacuum Science and Technology A. 39 063206.
  • Bagus, P., Nelin, C.J., Brundle, C.R., Crist, B.V., Lahiri, N., Rosso, K.M. (2021). Comments on The Theory of Complex XPS Spectra – Extracting Chemical Information From the Fe 3p XPS of Fe Oxides. Comments on Inorganic Chemistry. 41 373.
  • Paier, J., Nelin, C.J., Bagus, P.S., Plucienik, A., Kuhlenbeck, H., Freund, H. (2021). Electronic Structure of Reduced CeO2(111) surfaces interacting with Hydrogen as Revealed through Electron Energy Loss Spectroscopy in Comparison with Theoretical Investigations. Journal of Electron Spectroscopy and Related Phenomena.
  • Bagus, P.S., Schacherl, B., Vitova, T. Computational and spectroscopic tools for detection of bond covalency in Pu(IV) materials. Inorganic Chemistry. 60 16090.
  • Bagus, P.S., Nelin, C.J., Brundle, C.R., Crist, B.V., Lahiri, N., Rosso, K.M. (2021). Combined Multiplet Theory and Experiment for the Fe 2p and 3p XPS of FeO and Fe2O3. Journal of Chemical Physics. 154 094709.
  • Bagus, P.S., Nelin, C.J., Brundle, C.R., Vincent Crist, B., Lahiri, N., Rosso, K.M. (2020). Covalency in Fe2O3and FeO: Consequences for XPS satellite intensity. Journal of Chemical Physics. 153 (19) https://api.elsevier.com/content/abstract/scopus_id/85096522968
  • Bagus, P.S., Sousa, C., Illas, F. (2020). Limitations of the equivalent core model for understanding core-level spectroscopies. Physical Chemistry Chemical Physics. 22 (39) 22617-22626. https://api.elsevier.com/content/abstract/scopus_id/85093538863
  • Bagus, P.S., Brundle, C.R., Ilton, E.S. (2020). A rigorous non-empirical theoretical analysis of the 2p XPS of NiO: Is it necessary to invoke nonlocal screening?. Journal of Electroanalytical Chemistry. 875 https://api.elsevier.com/content/abstract/scopus_id/85085067433
  • Bagus, P.S., Illas, F. (2020). Orbitals Permit the Interpretation of Core-Level Spectroscopies in Terms of Chemistry. Other. 150 (9) 2457-2463. https://api.elsevier.com/content/abstract/scopus_id/85081714090
  • Bagus, P.S., Nelin, C.J., Brundle, C.R., Lahiri, N., Ilton, E.S., Rosso, K.M. (2020). Analysis of the Fe 2p XPS for hematite α Fe2O3: Consequences of covalent bonding and orbital splittings on multiplet splittings. Journal of Chemical Physics. 152 (1) https://api.elsevier.com/content/abstract/scopus_id/85077516014
  • Sousa, C., Bagus, P.S., Illas, F. (2019). Approaching multiplet splitting in X-ray photoelectron spectra by density functional theory methods: NO and O2 molecules as examples. Chemical Physics Letters. 731 https://api.elsevier.com/content/abstract/scopus_id/85069611642
  • Bagus, P.S., Nelin, C.J., Zhao, X., Levchenko, S.V., Davis, E., Weng, X., Späth, F., Papp, C., Kuhlenbeck, H., Freund, H.J. (2019). Revisiting surface core-level shifts for ionic compounds. Physical Review B. 100 (11) https://api.elsevier.com/content/abstract/scopus_id/85072798184
  • Bagus, P.S., Sassi, M.J., Rosso, K.M. (2019). Cluster embedding of ionic systems: Point charges and extended ions. Journal of Chemical Physics. 151 (4) https://api.elsevier.com/content/abstract/scopus_id/85071005712
  • Bagus, P.S., Nelin, C.J., Brundle, C.R., Chambers, S.A. (2019). A New Mechanism for XPS Line Broadening: The 2p-XPS of Ti(IV). Journal of Physical Chemistry C. 123 (13) 7705-7716. https://api.elsevier.com/content/abstract/scopus_id/85050759376
  • Bagus, P.S., Sousa, C., Illas, F. (2019). Differential many-body effects for initial and core ionic states: impact on XPS spectra. Theoretical Chemistry Accounts. 138 (4) https://api.elsevier.com/content/abstract/scopus_id/85064650425
  • Bagus, P.S., Nelin, C.J., Levchenko, S.V., Zhao, X., Davis, E.M., Kuhlenbeck, H., Freund, H.J. (2019). Surface core level BE shifts for CaO(100): Insights into physical origins. Physical Chemistry Chemical Physics. 21 (45) 25431-25438. https://api.elsevier.com/content/abstract/scopus_id/85075625030
  • Bagus, P.S., Ilton, E., Nelin, C.J. (2018). Extracting Chemical Information from XPS Spectra: A Perspective. Other. 148 (7) 1785-1802. https://api.elsevier.com/content/abstract/scopus_id/85047413527
  • Bagus, P.S., Nelin, C.J., Sassi, M., Ilton, E.S., Rosso, K.M. (2018). Consequences of realistic embedding for the L2,3 edge XAS of α-Fe2O3. Physical Chemistry Chemical Physics. 20 (6) 4396-4403. https://api.elsevier.com/content/abstract/scopus_id/85041717191
  • Bagus, P.S., Nelin, C.J., Ilton, E.S., Sassi, M.J., Rosso, K.M. (2017). Analysis of X-ray adsorption edges: L2,3 edge of FeCl4-. Journal of Chemical Physics. 147 (22) https://api.elsevier.com/content/abstract/scopus_id/85038430148
  • Chambers, S.A., Engelhard, M.H., Wang, L., Droubay, T.C., Bowden, M.E., Wahila, M.J., Quackenbush, N.F., Piper, L.F., Lee, T.L., Nelin, C.J., Bagus, P.S. (2017). X-ray photoelectron spectra for single-crystal T i2 O3: Experiment and theory. Physical Review B. 96 (20) https://api.elsevier.com/content/abstract/scopus_id/85039932513
  • Sassi, M., Pearce, C.I., Bagus, P.S., Arenholz, E., Rosso, K.M. (2017). First-Principles Fe L2,3-Edge and O K-Edge XANES and XMCD Spectra for Iron Oxides. Journal of Physical Chemistry A. 121 (40) 7613-7618. https://api.elsevier.com/content/abstract/scopus_id/85031323910
  • Conradson, S.D., Andersson, D.A., Boland, K.S., Bradley, J.A., Byler, D.D., Durakiewicz, T., Gilbertson, S.M., Kozimor, S.A., Kvashnina, K.O., Nordlund, D., Rodriguez, G., Seidler, G.T., Bagus, P.S., Butorin, S.M., Conradson, D.R., Espinosa-Faller, F.J., Hess, N.J., Kas, J.J., Lezama-Pacheco, J.S., Martin, P., Martucci, M.B., Rehr, J.J., Valdez, J.A., Bishop, A.R., Baldinozzi, G., Clark, D.L., Tayal, A. (2017). Closure of the Mott gap and formation of a superthermal metal in the Fröhlich-type nonequilibrium polaron Bose-Einstein condensate in U O2+x. Physical Review B. 96 (12) https://api.elsevier.com/content/abstract/scopus_id/85030170870
  • Pueyo Bellafont, N., Bagus, P.S., Sousa, C., Illas, F. (2017). Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case. Journal of Chemical Physics. 147 (2) https://api.elsevier.com/content/abstract/scopus_id/85024093349
  • Vitova, T., Pidchenko, I., Fellhauer, D., Bagus, P.S., Joly, Y., Pruessmann, T., Bahl, S., Gonzalez-Robles, E., Rothe, J., Altmaier, M., Denecke, M.A., Geckeis, H. (2017). The role of the 5f valence orbitals of early actinides in chemical bonding. Nature Communications. 8 https://api.elsevier.com/content/abstract/scopus_id/85022222642
  • Bagus, P.S., Nelin, C.J., Hrovat, D.A., Ilton, E.S. (2017). Covalent bonding in heavy metal oxides. Journal of Chemical Physics. 146 (13) https://api.elsevier.com/content/abstract/scopus_id/85016993229
  • Bagus, P.S., Nelin, C.J., Ilton, E.S. (2017). The effect of symmetry on the U L3 NEXAFS of octahedral coordinated uranium(vi). Journal of Chemical Physics. 146 (11) https://api.elsevier.com/content/abstract/scopus_id/85016149638
  • Ilton, E.S., Du, Y., Stubbs, J.E., Eng, P.J., Chaka, A.M., Bargar, J.R., Nelin, C.J., Bagus, P.S. (2017). Quantifying small changes in uranium oxidation states using XPS of a shallow core level. Physical Chemistry Chemical Physics. 19 (45) 30473-30480. https://api.elsevier.com/content/abstract/scopus_id/85035142867
  • Gavrielides, A., Duguet, T., Esvan, J., Lacaze-Dufaure, C., Bagus, P.S. (2016). A poly-epoxy surface explored by Hartree-Fock $$SCF simulations of C1s XPS spectra!!!. The Journal of Chemical Physics. 145 (7) 074703. AIP Publishing.
  • Conradson, S.D., Andersson, D.A., Bagus, P.S., Boland, K.S., Bradley, J.A., Byler, D.D., Clark, D.L., Conradson, D.R., Espinosa-Faller, F.J., Pacheco, J.S., others. (2016). Anomalous dispersion and band gap reduction in UO 2+ x and its possible coupling to the coherent polaronic quantum state. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 374 45–50. Elsevier.
  • Bagus, P.S., Sousa, C., Illas, F. (2016). Consequences of electron correlation for XPS binding energies: Representative case for C (1s) and O (1s) XPS of CO. The Journal of Chemical Physics. 145 (14) 144303. AIP Publishing.
  • Bagus, P.S., Nelin, C.J., Al-Salik, Y., Ilton, E.S., Idriss, H. (2016). Multiplet splitting for the XPS of heavy elements: Dependence on oxidation state. Surface Science. 643 142–149. Elsevier.
  • Gavrielides, A., Duguet, T., Esvan, J., Lacaze-Dufaure, C., Bagus, P.S. (2016). A poly-epoxy surface explored by Hartree-Fock ΔsCF simulations of C1s XPS spectra. Journal of Chemical Physics. 145 (7) https://api.elsevier.com/content/abstract/scopus_id/84983670801
  • Conradson, S.D., Andersson, D.A., Bagus, P.S., Boland, K.S., Bradley, J.A., Byler, D.D., Clark, D.L., Conradson, D.R., Espinosa-Faller, F.J., Lezama Pacheco, J.S., Martucci, M.B., Nordlund, D., Seidler, G.T., Valdez, J.A. (2016). Anomalous dispersion and band gap reduction in UO2+x and its possible coupling to the coherent polaronic quantum state. Other. 374 45-50. https://api.elsevier.com/content/abstract/scopus_id/84950149128
  • Bagus, P.S., Sassi, M.J., Rosso, K.M. (2015). Intermediate coupling for core-level excited states: Consequences for X-Ray absorption spectroscopy. Journal of Electron Spectroscopy and Related Phenomena. 200 174–180. Elsevier.
  • Tobin, J., Yu, S., Booth, C., Tyliszczak, T., Shuh, D., van der Laan, G., Sokaras, D., Nordlund, D., Weng, T., Bagus, P.S. (2015). Oxidation and crystal field effects in uranium. Physical Review B. 92 (3) 035111. APS.
  • Pueyo Bellafont, N., Bagus, P.S., Illas, F. (2015). Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies. The Journal of Chemical Physics. 142 (21) 214102. AIP Publishing.
  • Bellafont, N.P., Illas, F., Bagus, P.S. (2015). Validation of Koopmans’ theorem for density functional theory binding energies. Physical Chemistry Chemical Physics. 17 (6) 4015–4019. Royal Society of Chemistry.
  • Bagus, P.S., Martin, R.L., Tobin, J.G. (2014). Core-level spectroscopies of actinides special issue of JESRP. Journal of Electron Spectroscopy and Related Phenomena. (194) 1.
  • Bagus, P.S., Nelin, C.J. (2014). Covalent interactions in oxides. Journal of Electron Spectroscopy and Related Phenomena. 194 37–44. Elsevier.
  • Nelin, C.J., Uhl, F., Staemmler, V., Bagus, P.S., Fujimori, Y., Sterrer, M., Kuhlenbeck, H., Freund, H. (2014). Surface core-level binding energy shifts for MgO (100). Physical Chemistry Chemical Physics. 16 (40) 21953–21956. Royal Society of Chemistry.
  • Nelin, C.J., Bagus, P.S., Ilton, E.S. (2014). Theoretical analysis of the UL 3-edge NEXAFS in U oxides. RSC Advances. 4 (14) 7148–7153. Royal Society of Chemistry.
  • Kaden, W.E., Büchner, C., Lichtenstein, L., Stuckenholz, S., Ringleb, F., Heyde, M., Sterrer, M., Freund, H., Giordano, L., Pacchioni, G., others. (2014). Understanding surface core-level shifts using the Auger parameter: A study of Pd atoms adsorbed on ultrathin SiO 2 films. Physical Review B. 89 (11) 115436. APS.
  • Nelin, C.J., Bagus, P.S., Ilton, E.S. (2014). Theoretical analysis of the U L3-edge NEXAFS in U oxides. RSC Advances. 4 (14) 7148-7153. https://api.elsevier.com/content/abstract/scopus_id/84892631826
  • Idriss, H., Bagus, P.S., Ilton, E.S. (2013). Progress in Electronic and Vibrational Spectroscopy of Catalytic Materials and Catalytic Reactions: Theoretical and Experimental Studies. Other. 56 (12) 1047–1048. Springer.
  • Bagus, P.S., Ilton, E.S., Nelin, C.J. (2013). The interpretation of XPS spectra: Insights into materials properties. Surface Science Reports. 68 (2) 273–304. Elsevier.
  • Bagus, P.S., Nelin, C.J., Ilton, E.S. (2013). Theoretical modeling of the uranium 4f XPS for U (VI) and U (IV) oxides. The Journal of Chemical Physics. 139 (24) 244704. AIP.
  • Bagus, P.S., Ilton, E.S. (2013). Theory for the XPS of Actinides. Other. 56 (12) 1121–1128. Springer.
  • Bagus, P.S., Ilton, E.S., Martin, R.L., Jensen, H.J., Knecht, S. (2012). Spin-orbit coupling in actinide cations. Chemical Physics Letters. 546 58-62. https://api.elsevier.com/content/abstract/scopus_id/84865787186
  • Bagus, P.S., Wieckowski, A., Freund, H. (2012). The contribution of lattice strain to core-level binding energy shifts in metal nanoparticles: Generality and origin of the shifts. Computational and Theoretical Chemistry. 987 22-24. https://api.elsevier.com/content/abstract/scopus_id/84859153513
  • Ilton, E.S., Bagus, P.S. (2011). XPS determination of uranium oxidation states. Surface and Interface Analysis. 43 (13) 1549-1560. https://api.elsevier.com/content/abstract/scopus_id/80955137801
  • Nelin, C.J., Bagus, P.S., Brown, M.A., Sterrer, M., Freund, H.J. (2011). Analysis of the broadening of x-ray photoelectron spectroscopy peaks for ionic crystals. Other. 50 (43) 10174-10177. https://api.elsevier.com/content/abstract/scopus_id/80054048334
  • Kaspar, T.C., Droubay, T., Chambers, S.A., Bagus, P.S. (2010). Spectroscopic evidence for Ag(III) in highly oxidized silver films by X-ray photoelectron spectroscopy. Journal of Physical Chemistry C. 114 (49) 21562-21571. https://api.elsevier.com/content/abstract/scopus_id/78650288507
  • Bagus, P.S., Nelin, C.J., Ilton, E.S., Baron, M., Abbott, H., Primorac, E., Kuhlenbeck, H., Shaikhutdinov, S., Freund, H.J. (2010). The complex core level spectra of CeO2: An analysis in terms of atomic and charge transfer effects. Chemical Physics Letters. 487 (4-6) 237-240. https://api.elsevier.com/content/abstract/scopus_id/76449097926
  • Mintz, B., Wilson, A.K., Bagus, P.S. (2009). Basis set requirements for interactions in ionic systems: LiCl. Chemical Physics Letters. 468 (4-6) 286-289. https://api.elsevier.com/content/abstract/scopus_id/58149374273
  • Bagus, P.S., Woll, C., Wieckowski, A. (2009). Dependence of surface properties on adsorbate-substrate distance: Work function changes and binding energy shifts for I/Pt(1 1 1). Surface Science. 603 (2) 273-283. https://api.elsevier.com/content/abstract/scopus_id/58249109716
  • Rigsby, M.A., Zhou, W.P., Lewera, A., Duong, H.T., Bagus, P.S., Jaegermann, W., Hunger, R., Wieckowski, A. (2008). Experiment and theory of fuel cell catalysis: Methanol and formic acid decomposition on nanoparticle Pt/Ru. Journal of Physical Chemistry C. 112 (39) 15595-15601. https://api.elsevier.com/content/abstract/scopus_id/54249095206
  • Bagus, P.S., Broer, R., Ilton, E.S. (2008). Atomic near-degeneracy for photoemission: Generality of 4f excitations. Journal of Electron Spectroscopy and Related Phenomena. 165 (1-3) 46-49. https://api.elsevier.com/content/abstract/scopus_id/51349126007
  • Bagus, P.S., Freund, H., Kuhlenbeck, H., Ilton, E.S. (2008). A new analysis of X-ray adsorption branching ratios: Use of Russell-Saunders coupling. Chemical Physics Letters. 455 (4-6) 331-334. https://api.elsevier.com/content/abstract/scopus_id/41349123669
  • Bagus, P.S., Käfer, D., Witte, G., Wöll, C. (2008). Work function changes induced by charged adsorbates: Origin of the polarity asymmetry. Physical Review Letters. 100 (12) https://api.elsevier.com/content/abstract/scopus_id/41549101081
  • Ilton, E.S., Bagus, P.S. (2008). Ligand field effects on the multiplet structure of the U4f XPS of UO2. Surface Science. 602 (5) 1114-1121. https://api.elsevier.com/content/abstract/scopus_id/39749162186
  • Caputo, R., Prascher, B.P., Staemmler, V., Bagus, P.S., Wöll, C. (2007). Adsorption of benzene on coinage metals: A theoretical analysis using wavefunction-based methods. Journal of Physical Chemistry A. 111 (49) 12778-12784. https://api.elsevier.com/content/abstract/scopus_id/38049153448
  • Lewera, A., Zhou, W.P., Hunger, R., Jaegermann, W., Wieckowski, A., Yockel, S., Bagus, P.S. (2007). Core-level binding energy shifts in Pt-Ru nanoparticles: A puzzle resolved. Chemical Physics Letters. 447 (1-3) 39-43. https://api.elsevier.com/content/abstract/scopus_id/34848879809
  • Zhou, W.P., Lewera, A., Bagus, P.S., Wieckowski, A. (2007). Electrochemical and electronic properties of platinum deposits on Ru(0001): Combined XPS and cyclic voltammetric study. Journal of Physical Chemistry C. 111 (36) 13490-13496. https://api.elsevier.com/content/abstract/scopus_id/34748902359
  • Bagus, P.S., Ilton, E.S. (2007). Atomic many-body effects in the 4f XPS of the U5+ and U 4+ cations: Part II: Consequences of orbital relaxation. Theoretical Chemistry Accounts. 118 (3) 495-502. https://api.elsevier.com/content/abstract/scopus_id/34548402065
  • Ilton, E.S., Boily, J.F., Bagus, P.S. (2007). Beam induced reduction of U(VI) during X-ray photoelectron spectroscopy: The utility of the U4f satellite structure for identifying uranium oxidation states in mixed valence uranium oxides. Surface Science. 601 (4) 908-916. https://api.elsevier.com/content/abstract/scopus_id/33846783153
  • Hozoi, L., de Vries, A.H., Broer, R., de Graaf, C., Bagus, P.S. (2006). Ni 3s-hole states in NiO by non-orthogonal configuration interaction. Chemical Physics. 331 (1) 178-185. https://api.elsevier.com/content/abstract/scopus_id/33751540334
  • Bagus, P.S., Wöll, C., Ilton, E.S. (2006). A definitive analysis of the Rydberg and valence anti-bonding character of states in the O K-edge of H2O. Chemical Physics Letters. 428 (1-3) 207-212. https://api.elsevier.com/content/abstract/scopus_id/33747776131
  • Zhou, W.P., Lewera, A., Larsen, R., Masel, R.I., Bagus, P.S., Wieckowski, A. (2006). Size effects in electronic and catalytic properties of unsupported palladium nanoparticles in electrooxidation of formic acid. Journal of Physical Chemistry B. 110 (27) 13393-13398. https://api.elsevier.com/content/abstract/scopus_id/33746326486
  • Lewera, A., Zhou, W.P., Vericat, C., Chung, J.H., Haasch, R., Wieckowski, A., Bagus, P.S. (2006). XPS and reactivity study of bimetallic nanoparticles containing Ru and Pt supported on a gold disk. Electrochimica Acta. 51 (19) 3950-3956. https://api.elsevier.com/content/abstract/scopus_id/33646263602
  • Bagus, P.S., Ilton, E.S. (2006). Effects of covalency on the p -shell photoemission of transition metals: MnO. Other. 73 (15) https://api.elsevier.com/content/abstract/scopus_id/33645766287
  • Bagus, P.S., Broer, R., Parmigiani, F. (2006). Anomalous electron correlation due to near degeneracy effects: Low-lying ionic states of Ne and Ar. Chemical Physics Letters. 421 (1-3) 148-151. https://api.elsevier.com/content/abstract/scopus_id/33644983456
  • Bagus, P.S., Wieckowski, A., Freund, H. (2006). Initial and final state contributions to binding-energy shifts due to lattice strain: Validation of Auger parameter analyses. Chemical Physics Letters. 420 (1-3) 42-46. https://api.elsevier.com/content/abstract/scopus_id/33644527266
  • Witte, G., Lukas, S., Bagus, P.S., Wöll, C. (2005). Vacuum level alignment at organic/metal junctions: "cushion" effect and the interface dipole. Applied Physics Letters. 87 (26) 1-3. https://api.elsevier.com/content/abstract/scopus_id/29744449346
  • Bagus, P.S., Hermann, K., Wöll, C. (2005). The interaction of C 6 H 6 and C 6 H 12 with noble metal surfaces: Electronic level alignment and the origin of the interface dipole. Journal of Chemical Physics. 123 (18) https://api.elsevier.com/content/abstract/scopus_id/27644552216
  • Omary, M.A., Sinha, P., Bagus, P.S., Wilson, A.K. (2005). Electronic structure of mercury oligomers and exciplexes: Models for long-range/multicenter bonding in phosphorescent transition-metal compounds. Journal of Physical Chemistry A. 109 (4) 690-702. https://api.elsevier.com/content/abstract/scopus_id/13444263418
  • Ilton, E.S., Bagus, P.S. (2005). Many-body effects in the 4f x-ray photoelectron spectroscopy of the U5+ and U4+ free ions. Other. 71 (19) https://api.elsevier.com/content/abstract/scopus_id/33344472976
  • Vericat, C., Wakisaka, M., Haasch, R., Bagus, P.S., Wieckowski, A. (2004). Binding energy of ruthenium submonolayers deposited on a Pt(111) electrode. Other. 8 (10) 794-803. https://api.elsevier.com/content/abstract/scopus_id/4644243342
  • Bagus, P.S., Broer, R., Ilton, E.S. (2004). A new near degeneracy effect for photoemission in transition metals. Chemical Physics Letters. 394 (1-3) 150-154. https://api.elsevier.com/content/abstract/scopus_id/3843058930
  • Richter, B., Kuhlenbeck, H., Freund, H.J., Bagus, P.S. (2004). Cluster core-level binding-energy shifts: The role of lattice strain. Physical Review Letters. 93 (2) https://api.elsevier.com/content/abstract/scopus_id/4043164721
  • Bagus, P.S., Ilton, E.S., Rustad, J.R. (2004). Ligand-field effects for the 3p photoelectron spectra of Cr 2O3. Other. 69 (20) https://api.elsevier.com/content/abstract/scopus_id/37649028389
  • Liu, G., Davis, K.A., Meier, D.C., Bagus, P.S., Goodman, D.W., Zajac, G.W. (2003). Interactions of ultrathin Pb films with Ru(0001) and Pd(111). Other. 68 (3) 354061-3540610. https://api.elsevier.com/content/abstract/scopus_id/4644359578
  • Fosser, K.A., Nuzzo, R.G., Bagus, P.S., Wöll, C. (2003). The origin of soft vibrational modes of alkanes adsorbed on Cu: An experimental and theoretical investigation. Journal of Chemical Physics. 118 (11) 5115-5131. https://api.elsevier.com/content/abstract/scopus_id/0037444589
  • Sangaletti, L., Parmigiani, F., Bagus, P.S. (2002). Sum rule to evaluate the exchange energy in core-level photoemission. Other. 66 (11) 1151061-1151067. https://api.elsevier.com/content/abstract/scopus_id/0037105160
  • De Vries, A.H., Hozoi, L., Broer, R., Bagus, P.S. (2002). Importance of interatomic hole screening in core-level spectroscopy of transition metal oxides: Mn 3s hole states in MnO. Other. 66 (3) 351081-3510810. https://api.elsevier.com/content/abstract/scopus_id/0037101117
  • Fosser, K.A., Nuzzo, R.G., Bagus, P.S., Wöll, C. (2002). The adsorption of cyclopropane and cyclohexane on Cu(111): An experimental and theoretical investigation on the nature of the CH-metal interaction. Other. 41 (10) 1735-1737. https://api.elsevier.com/content/abstract/scopus_id/0036260209
  • Bagus, P.S., Staemmler, V., Wöll, C. (2002). Exchangelike Effects for Closed-Shell Adsorbates: Interface Dipole and Work Function. Physical Review Letters. 89 (9) https://api.elsevier.com/content/abstract/scopus_id/0037179326
  • De Vries, A.H., Hozoi, L., Broer, R., Bagus, P.S. (2002). Importance of interatomic hole screening in core-level spectroscopy of transition metal oxides: Mn (formula presented) hole states in MnO. Other. 66 (3) 1-10. https://api.elsevier.com/content/abstract/scopus_id/85038915585
  • Omary, M.A., Rawashdeh-Omary, M.A., Chusuei, C.C., Fackler, J.P., Bagus, P.S. (2001). Electronic structure studies of six-atom gold clusters. Journal of Chemical Physics. 114 (24) 10695-10701. https://api.elsevier.com/content/abstract/scopus_id/0035933477
  • Wöll, C., Weiss, K., Bagus, P.S. (2000). Saturated hydrocarbons on a Cu surface: A new type of chemical interaction?. Chemical Physics Letters. 332 (5-6) 553-561. https://api.elsevier.com/content/abstract/scopus_id/0034731172
  • Sangaletti, L., Bagus, P.S., Parmigiani, F. (2000). Loss structures in the photoemission spectra of MnO: A careful analysis of peak intensities. Other. 62 (12) R7695-R7698. https://api.elsevier.com/content/abstract/scopus_id/0034664614
  • Wühn, M., Joseph, Y., Bagus, P.S., Niklewski, A., Püttner, R., Reiss, S., Weiss, W., Martins, M., Kaindl, G., Wöll, C. (2000). The electronic structure and orientation of styrene adsorbed on FeO(111) and Fe3O4(111) - A spectroscopic investigation. Journal of Physical Chemistry B. 104 (32) 7694-7701. https://api.elsevier.com/content/abstract/scopus_id/0038014316
  • Suh, M., Bagus, P.S., Pak, S., Rosynek, M.P., Lunsford, J.H. (2000). Reactions of Hydroxyl Radicals on Titania, Silica, Alumina, and Gold Surfaces. Journal of Physical Chemistry B. 104 (12) 2736-2742. https://api.elsevier.com/content/abstract/scopus_id/0034732181
  • Bagus, P.S., Broer, R., de Jong, W.A., Nieuwpoort, W.C., Parmigiani, F., Sangaletti, L. (2000). Atomic many-body effects for the p-shell photoelectron spectra of transition metals. Physical Review Letters. 84 (10) 2259-2262. https://api.elsevier.com/content/abstract/scopus_id/0000327010
  • Weiss, K., Bagus, P.S., Wöll, C. (1999). Rydberg transitions in X-ray absorption spectroscopy of alkanes: The importance of matrix effects. Journal of Chemical Physics. 111 (15) 6834-6845. https://api.elsevier.com/content/abstract/scopus_id/0000854475
  • Bagus, P.S., Illas, F., Pacchioni, G., Parmigiani, F. (1999). Mechanisms responsible for chemical shifts of core-level binding energies and their relationship to chemical bonding. Journal of Electron Spectroscopy and Related Phenomena. 100 (1-3) 215-236. https://api.elsevier.com/content/abstract/scopus_id/0000915096
  • Bagus, P.S., Broer, R., De Graaf, C., Nieuwpoort, W.C. (1999). The electronic structure of NiO for Ni 3s-hole states including full orbital relaxation and localization. Journal of Electron Spectroscopy and Related Phenomena. 98-99 303-319. https://api.elsevier.com/content/abstract/scopus_id/0000714784
  • Bagus, P.S., Wöll, C. (1998). Orientational effects in molecule-surface interactions: Bonding directionality versus steric repulsion. Chemical Physics Letters. 294 (6) 599-604. https://api.elsevier.com/content/abstract/scopus_id/0040687689
  • García-Hernández, M., Bagus, P.S., Illas, F. (1998). A new analysis of image charge theory. Surface Science. 409 (1) 69-80. https://api.elsevier.com/content/abstract/scopus_id/0032092088
  • De Graaf, C., Broer, R., Nieuwpoort, W.C., Bagus, P.S. (1997). On the role of relaxed charge-transfer excitations: Ni 3s hole states in NiO. Chemical Physics Letters. 272 (5-6) 341-346. https://api.elsevier.com/content/abstract/scopus_id/0031552552
  • Bagus, P.S., Illas, F., Casanovas, J. (1997). The importance of 2s bonding contributions for the core level binding energies in organic compounds. Chemical Physics Letters. 272 (3-4) 168-172. https://api.elsevier.com/content/abstract/scopus_id/0031587901
  • Bagus, P.S., Clotet, A., Curulla, D., Illas, F., Ricart, J.M. (1997). Charge displacement analysis: A new general method to estimate atomic charges in molecules and clusters. Journal of Molecular Catalysis A: Chemical. 119 (1-3) 3-10. https://api.elsevier.com/content/abstract/scopus_id/0030905611
  • Bagus, P.S., Illas, F., Casanovas, J., Jiménez-Mateos, J.M. (1997). Novel mechanisms for core level shifts in organic compounds. Journal of Electron Spectroscopy and Related Phenomena. 83 (2-3) 151-158. https://api.elsevier.com/content/abstract/scopus_id/0010393204
  • Lorda, E., Illas, F., Bagus, P.S. (1996). Electronic effects in the d-d spectrum of NiO. Chemical Physics Letters. 256 (4-5) 377-382. https://api.elsevier.com/content/abstract/scopus_id/0030570283
  • Pacchionia, G., Ferrari, A.M., Bagus, P.S. (1996). Cluster and band structure ab initio calculations on the adsorption of CO on acid sites of the TiO2(110) surface. Surface Science. 350 (1-3) 159-175. https://api.elsevier.com/content/abstract/scopus_id/0030127730
  • Bagus, P.S., Freund, H.J., Minerva, T., Pacchioni, G., Parmigiani, F. (1996). Charge transfer effects and photoemission in transition metal oxides. Chemical Physics Letters. 251 (1-2) 90-94. https://api.elsevier.com/content/abstract/scopus_id/0030584439
  • Schönnenbeck, M., Cappus, D., Klinkmann, J., Freund, H.J., Petterson, L.G., Bagus, P.S. (1996). Adsorption of CO and NO on NiO and CoO: A comparison. Surface Science. 347 (3) 337-345. https://api.elsevier.com/content/abstract/scopus_id/0030083528
  • Bagus, P.S., Weiss, K., Schertel, A., Wöll, C., Braun, W., Hellwig, C., Jung, C. (1996). Identification of transitions into Rydberg states in the X-ray absorption spectra of condensed long-chain alkanes. Chemical Physics Letters. 248 (3-4) 129-135. https://api.elsevier.com/content/abstract/scopus_id/0030580642
  • Mainka, C., Bagus, P.S., Schertel, A., Strunskus, T., Grunze, M., Wöll, C. (1995). Linear dichroism in X-ray absorption spectroscopy of strongly chemisorbed planar molecules: role of adsorption induced rehybridisations. Surface Science. 341 (3) https://api.elsevier.com/content/abstract/scopus_id/0029406550
  • Sangaletti, L., Depero, L.E., Bagus, P.S., Parmigiani, F. (1995). A proper Anderson Hamiltonian treatment of the 3s photoelectron spectra of MnO, FeO, CoO and NiO. Chemical Physics Letters. 245 (4-5) 463-468. https://api.elsevier.com/content/abstract/scopus_id/0001139491
  • Sousa, C., Illas, F., Ricart, J.M., Bagus, P.S. (1995). Theoretical evidence for the existence of excitons in MgO. Chemical Physics Letters. 239 (4-6) 263-266. https://api.elsevier.com/content/abstract/scopus_id/0001563740
  • Bagus, P.S., Pacchioni, G. (1995). Ionic and covalent electronic states for K adsorbed on Cu5 and Cu25 cluster models of the Cu(100) surface. The Journal of Chemical Physics. 102 (2) 879-887. https://api.elsevier.com/content/abstract/scopus_id/0043255780
  • Bagus, P.S., Mallow, J.V. (1994). An atomic model for the spin-polarized photoemission spectra of Fe. Chemical Physics Letters. 228 (6) 695-700. https://api.elsevier.com/content/abstract/scopus_id/0006182277
  • Bagus, P.S., Illas, F. (1994). Shifts in adsorbate vibrational frequencies due to internal electric fields. Chemical Physics Letters. 224 (5-6) 576-580. https://api.elsevier.com/content/abstract/scopus_id/0001282006
  • Ricart, J.M., Rubio, J., Illas, F., Bagus, P.S. (1994). Cluster model description of the chemisorption bond: effect of the cluster model electronic state. Surface Science. 304 (3) 335-342. https://api.elsevier.com/content/abstract/scopus_id/0028385554
  • Fernández-García, M., Conesa, J.C., Bagus, P.S., Rubio, J., Illas, F. (1994). Bonding geometry and mechanism of NO adsorbed on Cu2O(111): NO activation by Cu+ cations. The Journal of Chemical Physics. 101 (11) 10134-10139. https://api.elsevier.com/content/abstract/scopus_id/11644325977
  • Bagus, P.S., Illas, F., Sousa, C. (1994). Excited states of MgO: A cluster model study. The Journal of Chemical Physics. 100 (4) 2943-2946. https://api.elsevier.com/content/abstract/scopus_id/36449001657
  • Pacchioni, G., Bagus, P.S. (1994). Theoretical analysis of the O(1s) binding-energy shifts in alkaline-earth oxides: Chemical or electrostatic contributions. Physical Review B. 50 (4) 2576-2581. https://api.elsevier.com/content/abstract/scopus_id/0000756101
  • Pacchioni, G., Bagus, P.S. (1993). Promotion by alkali metals: a theoretical analysis of the vibrational shift of CO coadsorbed with K on Cu(100). Chemical Physics. 177 (2) 373-385. https://api.elsevier.com/content/abstract/scopus_id/0346403630
  • Sousa, C., Minerva, T., Pacchioni, G., Bagus, P.S., Parmigiani, F. (1993). Electrostatic and chemical bonding contributions to the cation core level binding energy shifts in MgO, CaO, SrO, BaO. A cluster model study. Journal of Electron Spectroscopy and Related Phenomena. 63 (3) 189-205. https://api.elsevier.com/content/abstract/scopus_id/0040759552
  • Bagus, P.S., Pacchioni, G., Parmigiani, F. (1993). Final state effects for the core-level XPS spectra of NiO. Chemical Physics Letters. 207 (4-6) 569-574. https://api.elsevier.com/content/abstract/scopus_id/0001355105
  • Pacchioni, G., Bagus, P.S. (1993). Alkali adsorbates on metal surfaces: observable consequences of the ionic K/Cu(100) interaction. Surface Science. 286 (3) 317-326. https://api.elsevier.com/content/abstract/scopus_id/0027591887
  • Bagus, P.S., Pacchioni, G. (1993). Core-level binding-energy shifts due to ionic adsorbates. Physical Review B. 48 (20) 15262-15273. https://api.elsevier.com/content/abstract/scopus_id/0001341614
  • Pacchioni, G., Sousa, C., Illas, F., Parmigiani, F., Bagus, P.S. (1993). Measures of ionicity of alkaline-earth oxides from the analysis of ab initio cluster wave functions. Physical Review B. 48 (16) 11573-11582. https://api.elsevier.com/content/abstract/scopus_id/0001143887
  • Bagus, P.S., Brundle, C.R., Pacchioni, G., Parmigiani, F. (1993). Mechanisms responsible for the shifts of core-level binding energies between surface and bulk atoms of metals. Surface Science Reports. 19 (3-6) 265-283. https://api.elsevier.com/content/abstract/scopus_id/0027816480
  • Bagus, P.S., Pacchioni, G. (1993). Surface-bulk core-level binding-energy shifts for Al(100). Physical Review B. 48 (20) 15274-15282. https://api.elsevier.com/content/abstract/scopus_id/0042253251
  • Illas, F., Lorda, A., Rubio, J., Torrance, J.B., Bagus, P.S. (1993). The nature of the chemical bond in simple oxides: A theoretical journey from the ionic model to the ab initio configuration interaction approach F. The Journal of Chemical Physics. 99 (1) 389-396. https://api.elsevier.com/content/abstract/scopus_id/0001103248
  • Bagus, P.S., Pacchioni, G. (1992). The contribution of metal sp electrons to the chemisorption of CO: theoretical studies of CO on Li, Na, and Cu. Surface Science. 278 (3) 427-436. https://api.elsevier.com/content/abstract/scopus_id/0026946057
  • Parmigiani, F., Pacchioni, G., Illas, F., Bagus, P.S. (1992). Studies of the CuO bond in cupric oxide by X-ray photoelectron spectroscopy and ab initio electronic structure models. Journal of Electron Spectroscopy and Related Phenomena. 59 (3) 255-269. https://api.elsevier.com/content/abstract/scopus_id/0000344008
  • Pacchioni, G., Minerva, T., Bagus, P.S. (1992). Chemisorption of CO on defect sites of MgO. Surface Science. 275 (3) 450-458. https://api.elsevier.com/content/abstract/scopus_id/0026917505
  • Bagus, P.S., Pacchioni, G., Sousa, C., Minerva, T., Parmigiani, F. (1992). Chemical shifts of the core-level binding energies for the alkaline-earth oxides. Chemical Physics Letters. 196 (6) 641-646. https://api.elsevier.com/content/abstract/scopus_id/0001597964
  • Pacchioni, G., Bagus, P.S. (1992). Ionicity of K chemisorbed on a Cu surface. Surface Science. 269-270 (C) 669-676. https://api.elsevier.com/content/abstract/scopus_id/0026868294
  • Bagus, P.S., Illas, F. (1992). Decomposition of the chemisorption bond by constrained variations: Order of the variations and construction of the variational spaces. The Journal of Chemical Physics. 96 (12) 8962-8970. https://api.elsevier.com/content/abstract/scopus_id/36449007414
  • Pacchioni, G., Bagus, P.S. (1992). Metal-Phosphine Bonding Revisited. σ-Basicity, π-Acidity, and the Role of Phosphorus d Orbitals in Zerovalent Metal-Phosphine Complexes. Inorganic Chemistry. 31 (21) 4391-4398. https://api.elsevier.com/content/abstract/scopus_id/33751391201
  • Pacchioni, G., Cogliandro, G., Bagus, P.S. (1992). Molecular orbital cluster model study of bonding and vibrations of CO adsorbed on MgO surface. International Journal of Quantum Chemistry. 42 (5) 1115-1139. https://api.elsevier.com/content/abstract/scopus_id/84990666903
  • Pacchioni, G., Cogliandro, G., Bagus, P.S. (1991). Characterization of oxide surfaces by infrared spectroscopy of adsorbed carbon monoxide: a theoretical investigation of the frequency shift of CO on MgO and NiO. Surface Science. 255 (3) 344-354. https://api.elsevier.com/content/abstract/scopus_id/0026219444
  • Samant, M.G., Kunimatsu, K., Viswanathan, R., Seki, H., Pacchioni, G., Bagus, P.S., Philpott, M.R. (1991). In Situ Vibrational Spectroscopy of Contact Adsorbed Thiocyanate on Silver Electrodes: Experiment and Theory. Langmuir. 7 (6) 1261-1268. https://api.elsevier.com/content/abstract/scopus_id/0026170850
  • Illas, F., Bagus, P.S. (1991). All electron versus pseudopotentials in ab initio chemisorption cluster model calculations. The Journal of Chemical Physics. 94 (2) 1236-1240. https://api.elsevier.com/content/abstract/scopus_id/0043255683
  • Pacchioni, G., Illas, F., Philpott, M.R., Bagus, P.S. (1991). Bonding geometry and bonding character of thiocyanate adsorbed on a Ag(100) surface. The Journal of Chemical Physics. 95 (6) 4678-4684. https://api.elsevier.com/content/abstract/scopus_id/0011108930
  • Bagus, P.S., Pacchioni, G. (1991). Electric field effects on the surface-adsorbate interaction: cluster model studies. Electrochimica Acta. 36 (11-12) 1669-1675. https://api.elsevier.com/content/abstract/scopus_id/33744798338
  • Bagus, P.S., Brundle, C.R., Illas, F., Parmigiani, F., Polzonetti, G. (1991). Evidence for oxygen-island formation on Al(111): Cluster-model theory and x-ray photoelectron spectroscopy. Physical Review B. 44 (16) 9025-9034. https://api.elsevier.com/content/abstract/scopus_id/0000823845
  • Bagus, P.S., Pacchioni, G. (1991). H-H bond activation in transition metal complexes: An MO-LCAO study of the ligands effect. Other. 2 (3) 221-226. https://api.elsevier.com/content/abstract/scopus_id/65749310636
  • Illas, F., Bagus, P.S., Rubio, J., Gonzalez, M. (1991). On the potential energy surface for collinear OH2+ (4Σ-). The Journal of Chemical Physics. 94 (5) 3774-3777. https://api.elsevier.com/content/abstract/scopus_id/0041554039
  • Parmigiani, F., Pacchioni, G., Brundle, C.R., Fowler, D.E., Bagus, P.S. (1991). Origin of the Ba core-level binding-energy difference between tetragonal and orthorhombic YBa2Cu3O7-. Physical Review B. 43 (4) 3695-3698. https://api.elsevier.com/content/abstract/scopus_id/0343211024
  • Illas, F., Rubio, J., Ricart, J.M., Bagus, P.S. (1991). Selected versus complete configuration interaction expansions. The Journal of Chemical Physics. 95 (3) 1877-1883. https://api.elsevier.com/content/abstract/scopus_id/0011504669
  • Bagus, P.S., Pacchioni, G., Parmigiani, F. (1991). Surface core-level spectroscopy of Cu(100) and Al(100). Physical Review B. 43 (6) 5172-5175. https://api.elsevier.com/content/abstract/scopus_id/0043255705
  • Bagus, P.S., Pacchioni, G. (1990). Theoretical analysis of the vibrational shifts of CO chemisorbed on Pd(100). Surface Science. 236 (3) 233-240. https://api.elsevier.com/content/abstract/scopus_id/0000632707
  • Parmigiani, F., Kay, E., Bagus, P.S. (1990). Anomalous oxidation of platinum clusters studied by X-ray photoelectron spectroscopy. Journal of Electron Spectroscopy and Related Phenomena. 50 (1) 39-46. https://api.elsevier.com/content/abstract/scopus_id/0025385431
  • Pacchioni, G., Bagus, P.S. (1990). Cluster calculations of CO chemisorbed on the bridge site of Pd(100). The Journal of Chemical Physics. 93 (2) 1209-1214. https://api.elsevier.com/content/abstract/scopus_id/0000794820
  • Pacchioni, G., Bagus, P.S., Philpott, M.R., Nelin, C.J. (1990). Covalent and ionic contributions to the bonding of atomic and molecular adsorbates on metal surfaces: A cluster model approach. International Journal of Quantum Chemistry. 38 (5) 675-689. https://api.elsevier.com/content/abstract/scopus_id/84987098009
  • Bagus, P.S., Coolbaugh, D., Kowalczyk, S.P., Pacchioni, G., Parmigiani, F. (1990). Molecular orbital theory for the analysis of photoemission spectra. Journal of Electron Spectroscopy and Related Phenomena. 51 (C) 69-74. https://api.elsevier.com/content/abstract/scopus_id/0346397372
  • Illas, F., Ricart, J.M., Rubio, J., Bagus, P.S. (1990). On the performance of atomic natural orbital basis sets: A full configuration interaction study. The Journal of Chemical Physics. 93 (7) 4982-4985. https://api.elsevier.com/content/abstract/scopus_id/36549095289
  • Parmigiani, F., Bagus, P.S., Pacchioni, G., Stella, A. (1990). Surface electronic structure of heavily-ion-implanted and laser-annealed Si single crystals. Physical Review B. 41 (6) 3728-3732. https://api.elsevier.com/content/abstract/scopus_id/35949011344
  • Bagus, P.S., Illas, F. (1990). Theoretical analysis of the bonding of oxygen to Cu(100). Physical Review B. 42 (17) 10852-10857. https://api.elsevier.com/content/abstract/scopus_id/0000612346
  • Pacchioni, G., Bagus, P.S., Philpott, M.R. (1989). Cluster-model study of the interaction of halogen atoms with Ag clusters. Other. 12 (1-4) 543-546. https://api.elsevier.com/content/abstract/scopus_id/23544458726
  • Bagus, P.S., Pacchioni, G., Philpott, M.R. (1989). Bond ionicity of the halogen-silver interaction. The Journal of Chemical Physics. 90 (8) 4287-4295. https://api.elsevier.com/content/abstract/scopus_id/36549100938
  • Bagus, P.S., Torrance, J.B. (1989). Ferromagnetic spin interactions between benzene anions: Molecular-orbital analysis and the Hubbard model. Physical Review B. 39 (10) 7301-7304. https://api.elsevier.com/content/abstract/scopus_id/0001519844
  • Pacchioni, G., Bagus, P.S. (1989). Point-charge effects on the vibrational frequency of CO chemisorbed on Cu and Pd clusters: A model for CO with ionic coadsorbates. Physical Review B. 40 (9) 6003-6011. https://api.elsevier.com/content/abstract/scopus_id/0001170748
  • Torrance, J.B., Bagus, P.S., Johannsen, I., Nazzal, A.I., Parkin, S.S., Batail, P. (1988). Ferromagnetic interactions in organic solids: An overview of theory and experiment (invited). Journal of Applied Physics. 63 (8) 2962-2965. https://api.elsevier.com/content/abstract/scopus_id/0001125604
  • Siegmann, H.C., Bagus, P.S., Kay, E. (1988). Origins of surface induced magnetic structures. Other. 69 (4) 485-488. https://api.elsevier.com/content/abstract/scopus_id/34250101831
  • Bagus, P.S., Batra, I.P. (1988). Proof of the ionic character of the interaction of K with Si(100): A cluster model study. Surface Science. 206 (3) https://api.elsevier.com/content/abstract/scopus_id/0009659758
  • French, C.L., Brion, C.E., Bawagan, A.O., Bagus, P.S., Davidson, E.R. (1988). Electron momentum spectroscopy of the valence orbitals of CO: Quantitative comparisons using wavefunctions up to the Hartree-Fock limit. Chemical Physics. 121 (3) 315-333. https://api.elsevier.com/content/abstract/scopus_id/0010792626
  • Samant, M.G., Viswanathan, R., Seki, H., Bagus, P.S., Nelin, C.J., Philpott, M.R. (1988). In situ vibrational spectroscopy of specifically adsorbed azide on silver electrodes. The Journal of Chemical Physics. 89 (1) 583-589. https://api.elsevier.com/content/abstract/scopus_id/36549094302
  • Siegmann, H.C., Bagus, P.S. (1988). Magnetic properties of the (100) surface of Fe. Physical Review B. 38 (15) 10434-10439. https://api.elsevier.com/content/abstract/scopus_id/4243262087
  • Hermann, K., Bagus, P.S. (1988). Size dependence of chemisorptive properties based on surface cluster models: CO/Cu(100) and CO/Al(100). Applied Surface Science. 33-34 (C) 252-253. https://api.elsevier.com/content/abstract/scopus_id/0024067999
  • Mauri, D., Siegmann, H.C., Bagus, P.S., Kay, E. (1987). Simple model for thin ferromagnetic films exchange coupled to an antiferromagnetic substrate. Journal of Applied Physics. 62 (7) 3047-3049. https://api.elsevier.com/content/abstract/scopus_id/33747986914
  • Hermann, K., Bagus, P.S. (1987). Local models for the interaction of adsorbates with surfaces. Other. 44 (1) 63-73. https://api.elsevier.com/content/abstract/scopus_id/0023421268
  • Muller, W., Bagus, P.S. (1987). A comparison of the interaction of CO, N2, and OC with Cu(100). Other. 5 (4) 1053-1056. https://api.elsevier.com/content/abstract/scopus_id/84913505707
  • Avouris, P., Bagus, P.S., Nelin, C.A., Rosci, A.R. (1987). Summary abstract: Local bonding and stability of the excited and ionic states of chernisorbed CO and NO. Other. 5 (4) 1101-1102. https://api.elsevier.com/content/abstract/scopus_id/84918129718
  • Bagus, P.S. (1987). Summary abstract: The interaction of no with a metal surface: N0/cu(100). Other. 5 (4) 701-702. https://api.elsevier.com/content/abstract/scopus_id/84913072040
  • Bagus, P.S., Nelin, C.J., Hermann, K., Philpott, M.R. (1987). Coupling of vibrational modes of adsorbates: Application to field-induced shifts for CO and CN on Cu(100). Physical Review B. 36 (15) 8169-8172. https://api.elsevier.com/content/abstract/scopus_id/0000023545
  • Bagus, P.S., Nelin, C.J., M̈ller, W., Philpott, M.R., Seki, H. (1987). Field-induced vibrational frequency shifts of CO and CN chemisorbed on Cu(100). Physical Review Letters. 58 (6) 559-562. https://api.elsevier.com/content/abstract/scopus_id/3342982081
  • Bagus, P.S., Nelin, C.J., Kay, E., Parmigiani, F. (1987). Reply to the comment by DiCenzo and Wertheim on "core binding energies for clusters⋯". Journal of Electron Spectroscopy and Related Phenomena. 43 (3) https://api.elsevier.com/content/abstract/scopus_id/0005360856
  • Bagus, P.S., Nelin, C.J., Batra, I.P., Bauschlicher, C.W. (1987). Scattering of helium from O/Ni(001): Cluster-model studies. Physical Review B. 35 (2) 441-451. https://api.elsevier.com/content/abstract/scopus_id/35949010587
  • Broughton, J.Q., Bagus, P.S. (1987). Self-consistent-field studies of core-level shifts in ionic crystals. II. MgO and BeO. Physical Review B. 36 (5) 2813-2830. https://api.elsevier.com/content/abstract/scopus_id/3342917193
  • Hermann, K., Bagus, P.S., Nelin, C.J. (1987). Size dependence of surface cluster models: CO adsorbed on Cu(100). Physical Review B. 35 (18) 9467-9473. https://api.elsevier.com/content/abstract/scopus_id/0000854653
  • Nelin, C.J., Bagus, P.S., Philpott, M.R. (1987). The nature of the bonding of CN to metals and organic molecules. The Journal of Chemical Physics. 87 (4) 2170-2176. https://api.elsevier.com/content/abstract/scopus_id/0000295366
  • Philpott, M.R., Bagus, P.S., Nelin, C.J., Seki, H. (1987). Vibrational and electronic properties of cyanide adsorbed on metal electrodes. Journal of Electron Spectroscopy and Related Phenomena. 45 (C) 169-175. https://api.elsevier.com/content/abstract/scopus_id/0000780764
  • Hermann, K., Hass, H.J., Bagus, P.S. (1986). Electronic structure and bonding in clusters: Theoretical studies. Other. 3 (2) 159-166. https://api.elsevier.com/content/abstract/scopus_id/14844323089
  • Pettersson, L.G., Bagus, P.S. (1986). Adsorbate ionicity and surface-dipole-moment changes: Cluster-model studies of Cl/Cu(100) and F/Cu(100). Physical Review Letters. 56 (5) 500-503. https://api.elsevier.com/content/abstract/scopus_id/4243957213
  • Müller, W., Bagus, P.S. (1986). Analyses for the C-O stretch frequency shifts of CO chemisorbed on Cu(100) in the absence and presence of an electric field. Journal of Electron Spectroscopy and Related Phenomena. 38 (C) 103-112. https://api.elsevier.com/content/abstract/scopus_id/0005714023
  • Bagus, P.S., Hermann, K., M̈ller, W., Nelin, C.J. (1986). Nature of the Bonding for Chemisorbed CO. Physical Review Letters. 57 (12) 1496. https://api.elsevier.com/content/abstract/scopus_id/4243976353
  • Bagus, P.S., Hermann, K. (1986). New analysis of lone-pair binding-energy shifts in photoemission from adsorbed molecules: CO and NH3 on Cu(100). Physical Review B. 33 (4) 2987-2991. https://api.elsevier.com/content/abstract/scopus_id/0001433204
  • Bauschlicher, C.W., Bagus, P.S., Nelin, C.J., Roos, B.O. (1986). The nature of the bonding in XCO for X = Fe, Ni, and Cu. The Journal of Chemical Physics. 85 (1) 354-364. https://api.elsevier.com/content/abstract/scopus_id/0000078145
  • Avouris, P., Bagus, P.S., Nelin, C.J. (1986). Unfilled levels and excited states of adsorbates on metal surfaces. Journal of Electron Spectroscopy and Related Phenomena. 38 (C) 269-287. https://api.elsevier.com/content/abstract/scopus_id/0001165294
  • Bagus, P.S., Hermann, K., Avouris, P., Rossi, A.R., Prince, K.C. (1985). Chemical bonding effects in the inverse photoemission spectra of chemisorbed CO. Chemical Physics Letters. 118 (3) 311-315. https://api.elsevier.com/content/abstract/scopus_id/26744443736
  • Bagus, P.S., Neun, C.J., Bauschlicher, C.W. (1985). Cluster properties: AB initio theoretical studies of alkali and alkaline-earth clusters. Surface Science. 156 (PART 2) 615-622. https://api.elsevier.com/content/abstract/scopus_id/0347714049
  • Bagus, P.S., Müller, W. (1985). The origin of the shift in the CO vibration of chemisorbed CO: Cluster model studies for CO / Cu(100). Chemical Physics Letters. 115 (6) 540-544. https://api.elsevier.com/content/abstract/scopus_id/23544458484
  • Rogozik, J., Dose, V., Prince, K.C., Bradshaw, A.M., Bagus, P.S., Hermann, K., Avouris, P. (1985). 2 affinity level of adsorbed CO: Bonding and dispersion. Physical Review B. 32 (6) 4296-4299. https://api.elsevier.com/content/abstract/scopus_id/0000083704
  • Broeri, R., Batra, I.P., Bagus, P.S. (1985). Ab initio cluster study of the chemisorption of oxygen on an aluminium (111) surface. Other. 51 (2) 243-254. https://api.elsevier.com/content/abstract/scopus_id/0022010796
  • Hermann, K., Bagus, P.S., Bauschlicher, C.W. (1985). Adsorption of ammonia on the Al(111) surface: Theoretical studies. Physical Review B. 31 (10) 6371-6378. https://api.elsevier.com/content/abstract/scopus_id/0039376186
  • Bagus, P.S., Rossi, A.R., Avouris, P. (1985). CO core-excited states for CO/Cu(100): A cluster-model study. Physical Review B. 31 (4) 1722-1728. https://api.elsevier.com/content/abstract/scopus_id/4243749324
  • Parmigiani, F., Kay, E., Bagus, P.S., Nelin, C.J. (1985). Core binding energies for clusters deposited on different insulating substrates: esca spectra and theoretical electronic structure studies. Journal of Electron Spectroscopy and Related Phenomena. 36 (3) 257-267. https://api.elsevier.com/content/abstract/scopus_id/0000162672
  • Ågren, H., Bagus, P.S. (1985). Corresponding Orbital Analysis of the Bonding of Some Monosubstituted Benzenes. Journal of the American Chemical Society. 107 (1) 134-137. https://api.elsevier.com/content/abstract/scopus_id/0001171940
  • Müller, W., Bagus, P.S. (1985). Electric field and surface charge effects on the vibrational frequency of CO chemisorbed on metal surfaces: Cluster model studies for CO/Cu(100). International Journal of Quantum Chemistry. 28 (19 S) 737-738. https://api.elsevier.com/content/abstract/scopus_id/84987055142
  • Batra, I.P., Bagus, P.S., Barker, J.A. (1985). Hartree-Fock studies of helium-surface interaction potentials. Physical Review B. 31 (4) 1737-1743. https://api.elsevier.com/content/abstract/scopus_id/0001151589
  • Bagus, P.S., Hermann, K. (1985). Origin of lone pair binding energy shifts in photoemission from adsorbed molecules: CSOV analysis for the Cu5CO cluster. Other. 22-23 (PART 1) 444-451. https://api.elsevier.com/content/abstract/scopus_id/0021420316
  • Bauschlicher, C.W., Bagus, P.S. (1985). Origin of the difference of the coverage-dependent vibrational shift for S on Ni(100) and O on Ni(100). Physical Review Letters. 54 (4) 349-352. https://api.elsevier.com/content/abstract/scopus_id/4243458410
  • Müller, W., Bagus, P.S. (1985). Vibrations of CO chemisorbed on metal surfaces: Cluster model studies. Other. 3 (3) 1623-1626. https://api.elsevier.com/content/abstract/scopus_id/84912626736
  • Morawitz, H., Bagus, P.S. (1984). Excitonic fine structure of the arsenic K-edge in AsFn (n = 3,5,6) cage molecules. Chemical Physics Letters. 107 (1) 59-64. https://api.elsevier.com/content/abstract/scopus_id/0011601049
  • Nelin, C.J., Bagus, P.S., Behm, J., Brundle, C.R. (1984). Core level photoemission of the no dimer: Theory and Experimental realization for NO/Ag(111). Chemical Physics Letters. 105 (1) 58-63. https://api.elsevier.com/content/abstract/scopus_id/0001832813
  • Laskowski, B.C., Bagus, P.S. (1984). Molecular orbital cluster model study of Cu(001)/Cl. Surface Science. 138 (1) https://api.elsevier.com/content/abstract/scopus_id/25044467366
  • Bagus, P.S., Hermann, K., Bauschlicher, C.W. (1984). A new analysis of charge transfer and polarization for ligand-metal bonding: Model studies of Al4CO and Al4NH3. The Journal of Chemical Physics. 80 (9) 4378-4386. https://api.elsevier.com/content/abstract/scopus_id/36549103649
  • Bagus, P.S., Bauschlicher, C.W., Nelin, C.J., Laskowski, B.C., Seel, M. (1984). A proposal for the proper use of pseudopotentials in molecular orbital cluster model studies of chemisorption. The Journal of Chemical Physics. 81 (8) 3594-3602. https://api.elsevier.com/content/abstract/scopus_id/36549100819
  • Batra, I.P., Bagus, P.S., Hermann, K. (1984). Chemisorption of atomic oxygen on Si(100): Self-consistent cluster and slab model investigations. Physical Review Letters. 52 (5) 384-387. https://api.elsevier.com/content/abstract/scopus_id/4243159875
  • Hermann, K., Bagus, P.S., Bauschlicher, C.W. (1984). Enhancement of the dynamical dipole moment in adsorbed molecules: Theoretical studies for CO/Cu(100). Physical Review B. 30 (12) 7313-7316. https://api.elsevier.com/content/abstract/scopus_id/0001652869
  • Bauschlicher, C.W., Bagus, P.S. (1984). NiNO. A model for NO on a metal surface. The Journal of Chemical Physics. 80 (2) 944-947. https://api.elsevier.com/content/abstract/scopus_id/0000822252
  • Bagus, P.S., Hermann, K., Bauschlicher, C.W. (1984). On the nature of the bonding of lone pair ligands to a transition metal. The Journal of Chemical Physics. 81 (4) 1966-1974. https://api.elsevier.com/content/abstract/scopus_id/36549095723
  • Bagus, P.S., Hermann, K., Bauschlicher, C.W. (1984). ON THE NATURE OF THE BONDING OF LONE PAIR LIGANDS TO SMALL METAL CLUSTERS.. Other. 88 (3) 302-303. https://api.elsevier.com/content/abstract/scopus_id/0021391257
  • Bauschlicher, C.W., Bagus, P.S. (1984). Origin of the coverage-dependent vibrational shift for O on Ni(100). Physical Review Letters. 52 (3) 200-203. https://api.elsevier.com/content/abstract/scopus_id/4243586919
  • Broughton, J.Q., Bagus, P.S. (1984). Self-consistent-field studies of core-level shifts in ionic crystals: LiF. Physical Review B. 30 (8) 4761-4773. https://api.elsevier.com/content/abstract/scopus_id/0009770406
  • Bauschlicher, C.W., Bagus, P.S. (1984). The metal-carbonyl bond in Ni(CO)4 and Fe(CO)5: A clear-cut analysis. The Journal of Chemical Physics. 81 (12) 5889-5898. https://api.elsevier.com/content/abstract/scopus_id/36549095995
  • Bagus, P.S., Nelin, C.J., Bauschlicher, C.W. (1984). Theoretical studies of metal clusters and of chemisorption on metals. Other. 2 (2) 905-909. https://api.elsevier.com/content/abstract/scopus_id/84957230826
  • Batra, I.P., Bagus, P.S., Hermann, K. (1984). Theoretical study of the adsorption of oxygen on Si(100). Other. 2 (2) 1075-1078. https://api.elsevier.com/content/abstract/scopus_id/84912465538
  • Bauschlicher, C.W., Nelin, C.J., Bagus, P.S. (1984). Transition metal oxides: CrO, MoO, NiO, PdO, AgO. The Journal of Chemical Physics. 82 (7) 3265-3276. https://api.elsevier.com/content/abstract/scopus_id/36549103278
  • Bauschlicher, C.W., Bagus, P.S., Nelin, C.J. (1983). On the nature of the low-lying states of TiO. Chemical Physics Letters. 101 (3) 229-234. https://api.elsevier.com/content/abstract/scopus_id/0000740487
  • Bauschlicher, C.W., Bagus, P.S., Nelin, C.J. (1983). Charging and hybridization in the finite cluster model. Chemical Physics Letters. 98 (5) 439-443. https://api.elsevier.com/content/abstract/scopus_id/48749144938
  • Seel, M., Bagus, P.S. (1983). Ab initio cluster study of the interaction of fluorine and chlorine with the Si(111) surface. Physical Review B. 28 (4) 2023-2038. https://api.elsevier.com/content/abstract/scopus_id/0001247472
  • Bagus, P.S., Nelin, C.J., Bauschlicher, C.W. (1983). Bonding of CO to metal surfaces: A new interpretation. Physical Review B. 28 (10) 5423-5438. https://api.elsevier.com/content/abstract/scopus_id/35949017956
  • Habitz, P., Bagus, P.S., Siegbahn, P., Clementi, E. (1983). Electronic correlation contribution to the three‐body potentials for water trimers. International Journal of Quantum Chemistry. 23 (5) 1803-1806. https://api.elsevier.com/content/abstract/scopus_id/84990700837
  • Hermann, K., Bagus, P.S. (1983). New mechanism for screening in core-level photoemission of adsorbates: Model studies. Physical Review B. 28 (2) 560-567. https://api.elsevier.com/content/abstract/scopus_id/35949019900
  • Bagus, P.S., Nelin, C.J., Bauschlicher, C.W. (1983). On the low-lying states of CuO. The Journal of Chemical Physics. 79 (6) 2975-2981. https://api.elsevier.com/content/abstract/scopus_id/0040259692
  • Hermann, K., Bagus, P.S. (1983). Rydberg Screening in Core Level Photoemission of Ammonia Adsorbed on Nickel Surfaces. Other. 1983 (T4) 113-114. https://api.elsevier.com/content/abstract/scopus_id/84913501089
  • Bagus, P.S., Schaefer, H.F., Bauschlicher, C.W. (1983). The convergence of the cluster model for the study of chemisorption: Be36H. The Journal of Chemical Physics. 78 (3) 1390-1395. https://api.elsevier.com/content/abstract/scopus_id/0000525395
  • Bagus, P.S., Batra, I.P., Bauschlicher, C.W., Broer, R. (1983). Theoretical calculation of vibrations of adsorbed species. Journal of Electron Spectroscopy and Related Phenomena. 29 (1) 225-232. https://api.elsevier.com/content/abstract/scopus_id/0041752672
  • Bauschlicher, C.W., Bagus, P.S. (1982). Mixed basis set calculations for atomic hydrogen on beryllium(0001). Chemical Physics Letters. 90 (5) 355-358. https://api.elsevier.com/content/abstract/scopus_id/4043160179
  • Suhai, S., Bagus, P.S., Ladik, J. (1982). An error analysis for Hartree-Fock crystal orbital calculations. Chemical Physics. 68 (3) 467-471. https://api.elsevier.com/content/abstract/scopus_id/4243487088
  • Seel, M., Bagus, P.S., Ladik, J. (1982). CI calculations on metallic and molecular hydrogen rings. The Journal of Chemical Physics. 77 (6) 3123-3128. https://api.elsevier.com/content/abstract/scopus_id/36749112946
  • Del Conde, G., Bagus, P.S., Novaro, O. (1982). Diatomic molecule of copper. An all-electron ab initio self-consistent- field-configuration-interaction study of Cu2. Physical Review A. 26 (6) 3653-3655. https://api.elsevier.com/content/abstract/scopus_id/4243648547
  • Ågren, H., Roos, B.O., Bagus, P.S., Gelius, U., Malmquist, P.Å., Svensson, S., Maripuu, R., Siegbahn, K. (1982). Multiple excitations and charge transfer in the ESCA N1s (NO2) spectrum of paranitroaniline. A theoretical and experimental study. The Journal of Chemical Physics. 77 (8) 3893-3901. https://api.elsevier.com/content/abstract/scopus_id/0008375764
  • Bauschlicher, C.W., Bagus, P.S., Cox, B.N. (1982). On hybridization and bonding in the alkaline earths: Be, Mg, and Ca. The Journal of Chemical Physics. 77 (8) 4032-4038. https://api.elsevier.com/content/abstract/scopus_id/0343574643
  • Del Conde, G., Bagus, P.S., Novaro, O. (1982). Some comments on the stability of Cu3: Ab initio self-consistent-field molecular-orbital calculations. Physical Review B. 25 (12) 7843-7845. https://api.elsevier.com/content/abstract/scopus_id/33645552724
  • Björkman, C., Bagus, P.S. (1982). The potential surface of NCNO. The Journal of Chemical Physics. 76 (6) 3111-3118. https://api.elsevier.com/content/abstract/scopus_id/30244568574
  • Broughton, J.Q., Bagus, P.S. (1982). The stability of RbH2O and RbHF: A Hartree-Fock study. The Journal of Chemical Physics. 77 (7) 3627-3634. https://api.elsevier.com/content/abstract/scopus_id/0000067649
  • Agren, H., Bagus, P.S., Roos, B.O. (1981). Symmetry adapted versus symmetry broken wavefunctions: the 1s core level ions of O+2. Chemical Physics Letters. 82 (3) 505-510. https://api.elsevier.com/content/abstract/scopus_id/19444376092
  • Bagus, P.S., Roos, B.O. (1981). On the ordering of the ionization energies in N2. A MC SCF study of near-degeneracy effects. Chemical Physics Letters. 82 (1) 158-161. https://api.elsevier.com/content/abstract/scopus_id/49049146941
  • Koch, E.E., Iwan, M., Hermann, K., Bagus, P.S. (1981). 3d-Valence orbital structure of Zn-phthalocyanine; results from photoemission experiments and cluster calculations. Chemical Physics. 59 (3) 249-256. https://api.elsevier.com/content/abstract/scopus_id/4243054845
  • Bauschlicher, C.W., Bagus, P.S., Yarkony, D.R., Lengsfield, B.H. (1981). A hybrid method for improving MCSCF convergence. The Journal of Chemical Physics. 74 (7) 3965-3970. https://api.elsevier.com/content/abstract/scopus_id/0346722372
  • Seel, M., Bagus, P.S. (1981). Adsorption and surface penetration of atomic hydrogen at the open site of Si(111): An ab initio cluster-model study. Physical Review B. 23 (10) 5464-5471. https://api.elsevier.com/content/abstract/scopus_id/0009659759
  • Hermann, K., Bagus, P.S., Brundle, C.R., Menzel, D. (1981). Adsorption of molecular nitrogen on nickel. I. Cluster-model theoretical studies. Physical Review B. 24 (12) 7025-7040. https://api.elsevier.com/content/abstract/scopus_id/0007913405
  • Brundle, C.R., Bagus, P.S., Menzel, D., Hermann, K. (1981). Adsorption of molecular nitrogen on nickel. II. Comparison of photoemission for N2/Ni(100) to CO/Ni(100) and to theory. Physical Review B. 24 (12) 7041-7056. https://api.elsevier.com/content/abstract/scopus_id/0000104068
  • Hermann, K., Bagus, P.S. (1981). Core level shake up structures of N2 adsorbed on nickel surfaces: Cluster models. Solid State Communications. 38 (12) 1257-1261. https://api.elsevier.com/content/abstract/scopus_id/0019582427
  • Bagus, P.S., Björkman, C. (1981). Electronic structure of transition-metal hydrides: NiH and PdH. Physical Review A. 23 (2) 461-472. https://api.elsevier.com/content/abstract/scopus_id/0042445574
  • Bagus, P.S., Williams, A.R. (1981). ELECTRONIC STRUCTURE THEORY.. Other. 25 (5) 793-809. https://api.elsevier.com/content/abstract/scopus_id/0019613943
  • Bagus, P.S., Seel, M. (1981). Molecular-orbital cluster-model study of the core-level spectrum of CO adsorbed on copper. Physical Review B. 23 (5) 2065-2075. https://api.elsevier.com/content/abstract/scopus_id/0000006035
  • Broughton, J.Q., Bagus, P.S. (1980). A study of madelung potential effects in the ESCA spectra of the metal oxides. Journal of Electron Spectroscopy and Related Phenomena. 20 (3) 261-280. https://api.elsevier.com/content/abstract/scopus_id/0346863245
  • Bagus, P.S., Bauschlicher, C.W. (1980). Core binding-energy shifts for free negative ions of oxygen: O0 to O2-. Journal of Electron Spectroscopy and Related Phenomena. 20 (2) 183-190. https://api.elsevier.com/content/abstract/scopus_id/0006018557
  • Bagus, P.S., Brundle, C.R., Hermann, K., Menzel, D. (1980). Photoemission and theoretical studies of the electronic structure of molecular nitrogen on nickel. Journal of Electron Spectroscopy and Related Phenomena. 20 (2) 253-258. https://api.elsevier.com/content/abstract/scopus_id/0007960948
  • Morawitz, H., Bagus, P.S., Clarke, T., Gill, W., Grant, P., Street, G.B., Sayers, D. (1980). X-ray absorption in polymers. Synthetic Metals. 1 (3) 267-278. https://api.elsevier.com/content/abstract/scopus_id/0018458284
  • Broughton, J.Q., Bagus, P.S. (1980). ΔSCF calculations of free atom-ion shifts. Journal of Electron Spectroscopy and Related Phenomena. 20 (1) 127-148. https://api.elsevier.com/content/abstract/scopus_id/0347182637
  • Hermann, K., Bagus, P.S. (1979). Localized model for hydrogen chemisorption on the silicon (111) surface. Physical Review B. 20 (4) 1603-1610. https://api.elsevier.com/content/abstract/scopus_id/0000759484
  • Bagus, P.S., Hermann, K. (1979). Satellite structure of the core level spectrum of CO adsorbed on nickel surfaces: Model studies. Surface Science. 89 (1-3) 588-595. https://api.elsevier.com/content/abstract/scopus_id/0009657480
  • Alvarado, S.F., Bagus, P.S. (1978). Fractional spin polarization in the model of photoemission from localized shells. Physics Letters A. 67 (5-6) 397-398. https://api.elsevier.com/content/abstract/scopus_id/0008408347
  • Pacansky, J., Dalal, N.S., Bagus, P.S. (1978). SCF ab-initio ground state potential energy surfaces for HCN and HCN-. Chemical Physics. 32 (2) 183-187. https://api.elsevier.com/content/abstract/scopus_id/0000835986
  • Hermann, K., Bagus, P.S. (1978). Cluster studies of the interaction of oxygen with the lithium (100) surface. Physical Review B. 17 (10) 4082-4099. https://api.elsevier.com/content/abstract/scopus_id/0009686994
  • Bauschlicher, C.W., Bagus, P.S., Schaefer, H.F. (1978). MODEL STUDY IN CHEMISORPTION: MOLECULAR ORBITAL CLUSTER THEORY FOR ATOMIC HYDROGEN ON Be(0001).. Other. 22 (3) 213-234. https://api.elsevier.com/content/abstract/scopus_id/0017962662
  • Keijzers, C.P., Bagus, P.S., Worth, J.P. (1978). Self-consistent field molecular orbital wavefunctions for the ground and excited states of the PMDA molecule. The Journal of Chemical Physics. 69 (9) 4032-4040. https://api.elsevier.com/content/abstract/scopus_id/0346275668
  • del Conde, G.P., Bagus, P.S., Bauschlicher, C.W. (1977). Ab initio SCF MO calculations on the CH3Br molecule. Other. 45 (2) 121-126. https://api.elsevier.com/content/abstract/scopus_id/1842504056
  • Dey, S., Dixon, A.J., Lassey, K.R., McCarthy, I.E., Teubner, P.J., Weigold, E., Bagus, P.S., Viinikka, E.K. (1977). (e, 2e) spectroscopy of the CO molecule. Physical Review A. 15 (1) 102-111. https://api.elsevier.com/content/abstract/scopus_id/0000288718
  • Bagus, P.S., Wahlgren, U. (1977). Ab initio SCF and limited CL calculations on the d-d transitions in NiO. Molecular Physics. 33 (3) 641-650. https://api.elsevier.com/content/abstract/scopus_id/0000371711
  • Bagus, P.S., Wahlgren, U.I. (1977). An algorithm for the construction of fully symmetry adapted Fock matrices for molecular Hartree-Fock calculations. Other. 1 (2) 95-101. https://api.elsevier.com/content/abstract/scopus_id/0017416637
  • Wandelt, K., Ertl, G., Siegmann, H.C., Bagus, P.S. (1977). Appearance potential spectroscopy and magnetism in 3d-metals. Solid State Communications. 22 (1) 59-61. https://api.elsevier.com/content/abstract/scopus_id/0017478412
  • Hermann, K., Bagus, P.S. (1977). Binding and energy-level shifts of carbon monoxide adsorbed on nickel: Model studies. Physical Review B. 16 (10) 4195-4208. https://api.elsevier.com/content/abstract/scopus_id/0011654816
  • Bagus, P.S., Pacansky, J., Wahlgren, U. (1977). Force constants for the symmetric stretch motions of acetylene: Accurate ab initio calculations. The Journal of Chemical Physics. 67 (2) 618-623. https://api.elsevier.com/content/abstract/scopus_id/0042342822
  • Bagus, P.S., Viinikka, E.K. (1977). Origin of satellite structure in the valence X-ray photoelectron spectrum of CO: A theoretical study. Physical Review A. 15 (4) 1486-1496. https://api.elsevier.com/content/abstract/scopus_id/0005825109
  • Bagus, P.S., Freeouf, J.L., Eastman, D.E. (1977). Relative intensities for multiplet and crystal-field-split transition-metal-ion photoemission spectra. Physical Review B. 15 (8) 3661-3666. https://api.elsevier.com/content/abstract/scopus_id/3042786083
  • Bauschlicher, C.W., Schaefer, H.F., Bagus, P.S. (1977). Structure and Energetics of Simple Carbenes CH2, CHF, CHCl, CHBr, CF2, and CCl2. Journal of the American Chemical Society. 99 (22) 7106-7110. https://api.elsevier.com/content/abstract/scopus_id/0000468207
  • Bagus, P.S., Brundle, C.R., Chuang, T.J., Wandelt, K. (1977). Width of the d-level final-state structure observed in the photoemission spectra of FexO. Physical Review Letters. 39 (19) 1229-1232. https://api.elsevier.com/content/abstract/scopus_id/7544220998
  • Pacansky, J., Wahlgren, U., Bagus, P.S. (1976). Ab initio SCF computation of force constants for CO2. Other. 41 (4) 301-309. https://api.elsevier.com/content/abstract/scopus_id/0002295124
  • Hermann, K., Bagus, P.S. (1976). Hartree-Fock study of the interaction potential of He and Cl+. Chemical Physics Letters. 44 (1) 25-29. https://api.elsevier.com/content/abstract/scopus_id/5244306033
  • Bauschlicher, C.W., Bender, C.F., Schaefer, H.F., Bagus, P.S. (1976). Chemisorption and the properties of metal clusters. Chemical Physics. 15 (2) 227-235. https://api.elsevier.com/content/abstract/scopus_id/41149160796
  • Mehta, M., Fadley, C.S., Bagus, P.S. (1976). Photoelectron peak intensities and atom/ion overlaps: An analysis of various approximations. Chemical Physics Letters. 37 (3) 454-459. https://api.elsevier.com/content/abstract/scopus_id/0007758302
  • Bagus, P.S., Walgren, U.I., Almlof, J. (1976). A theoretical study of the electronic structure of ferrocene and ferricinium: Application to Mössbauer isomer shifts, ionization potentials, and conformation. The Journal of Chemical Physics. 64 (6) 2324-2334. https://api.elsevier.com/content/abstract/scopus_id/0001002238
  • Bagus, P.S., Hermann, K. (1976). Analysis of energy level shifts in the photoemission spectra of adsorbed molecules: CO on Ni. Solid State Communications. 20 (1) 5-8. https://api.elsevier.com/content/abstract/scopus_id/0142252206
  • Mallow, J.V., Bagus, P.S. (1976). Ultraviolet oscillator strengths for carbon, nitrogen and oxygen ions. Other. 16 (5) 409-414. https://api.elsevier.com/content/abstract/scopus_id/0345745491
  • Bagus, P.S., Liu, B., Liskow, D.H., Schaefer, H.F. (1975). Electron Correlation and the Reality of Xenon Difluoride. Journal of the American Chemical Society. 97 (25) 7216-7219. https://api.elsevier.com/content/abstract/scopus_id/1642340619
  • S. Bagus, P., Lee, Y.S., Pitzer, K.S. (1975). Effects of relativity and of the lanthanide contraction on the atoms from hafnium to bismuth. Chemical Physics Letters. 33 (3) 408-411. https://api.elsevier.com/content/abstract/scopus_id/0001718035
  • Batra, I.P., Bagus, P.S. (1975). Interpretation of the photoemission spectrum of chemisorbed carbon monoxide on Ni (100). Solid State Communications. 16 (9) 1097-1100. https://api.elsevier.com/content/abstract/scopus_id/0016510582
  • Wahlgren, U., Pacansky, J., Bagus, P.S. (1975). Ab initio force constants for the HCN molecule: SCF and CI results. The Journal of Chemical Physics. 63 (7) 2874-2881. https://api.elsevier.com/content/abstract/scopus_id/4544317052
  • Pacansky, J., Wahlgren, U., Bagus, P.S. (1975). SCF ab-initio ground state energy surfaces for CO2 and CO 2. The Journal of Chemical Physics. 62 (7) 2740-2744. https://api.elsevier.com/content/abstract/scopus_id/0000648687
  • Bagus, P.S., Bennett, B.I. (1975). Singlet–triplet splittings as obtained from the Xα‐scattered wave method: A theoretical analysis. International Journal of Quantum Chemistry. 9 (1) 143-148. https://api.elsevier.com/content/abstract/scopus_id/84987141694
  • Ortenburger, I.B., Bagus, P.S. (1975). Theoretical analysis of the Auger spectra of CH4. Physical Review A. 11 (5) 1501-1503. https://api.elsevier.com/content/abstract/scopus_id/0000415081
  • Batra, I.P., Bagus, P.S., Clementi, E., Seki, H. (1974). Ab initio Calculations for the electronic structure of carbazole and trinitrofluorenone. Other. 32 (4) 279-293. https://api.elsevier.com/content/abstract/scopus_id/7544245548
  • Bagus, P.S., Schrenk, M., Davis, D.W., Shirley, D.A. (1974). Anomalous multiplet-splitting intensity ratios in K-level x-ray photoemission spectra of NO and O2. Physical Review A. 9 (3) 1090-1096. https://api.elsevier.com/content/abstract/scopus_id/0000069560
  • Bagus, P.S., Batra, I.P., Clementi, E. (1973). Carbazole and trinitrofluorenone: an ab initio investigation of ionization potentials, electron affinities and excited states. Chemical Physics Letters. 23 (3) 305-310. https://api.elsevier.com/content/abstract/scopus_id/33646232139
  • Bagus, P.S., Krauss, M., LaVilla, R.E. (1973). The threshold region of the methane carbon K-absorption spectrum. Chemical Physics Letters. 23 (1) 13-17. https://api.elsevier.com/content/abstract/scopus_id/0001941747
  • Bagus, P.S., Preston, H.J. (1973). Lowest 5Σ+ state of FeO: An ab initio investigation. Journal of Chemical Physics. 59 (6) 2986-3002. https://api.elsevier.com/content/abstract/scopus_id/36849107549
  • Liskow, D.H., Schaefer, H.F., Bagus, P.S., Liu, B. (1973). Probable Nonexistence of Xenon Monofluoride as a Chemically Bound Species in the Gas Phase. Journal of the American Chemical Society. 95 (12) 4056-4057. https://api.elsevier.com/content/abstract/scopus_id/0011740398
  • Bagus, P.S., Schaefer, H.F. (1973). 7Σ+ and7∏ states of manganese hydride. The Journal of Chemical Physics. 58 (5) 1844-1848. https://api.elsevier.com/content/abstract/scopus_id/0347462776
  • Bagus, P.S., Moser, C.M., Goethals, P., Verhaegen, G. (1973). Accurate ab initia calculation of the BeH molecule. I. the X 2Σ+ and A2∏ states. The Journal of Chemical Physics. 58 (5) 1886-1897. https://api.elsevier.com/content/abstract/scopus_id/36849104729
  • Gilbert, T.L., Stevens, W.J., Schrenk, H., Yoshimine, M., Bagus, P.S. (1973). Chemical bonding effects in the oxygen Kα x-ray emission bands of silica. Physical Review B. 8 (12) 5977-5998. https://api.elsevier.com/content/abstract/scopus_id/25944432169
  • Bagus, P.S., Freeman, A.J., Sasaki, F. (1973). Correlation and multiplet hole theory of core‐electron energy splittings in transition‐metal ions. International Journal of Quantum Chemistry. 7 (7 S) 83-92. https://api.elsevier.com/content/abstract/scopus_id/84926722442
  • Bagus, P.S., Bauche, J. (1973). Evaluation of the orbit-dependent hyperfine constants of the 2p -series atoms from multiconfiguration Hartree-Fock wave functions. Physical Review A. 8 (2) 734-741. https://api.elsevier.com/content/abstract/scopus_id/35949039185
  • Kim, Y.K., Bagus, P.S. (1973). Generalized oscillator strengths for the resonance transitions in alkaline-earth atoms. Physical Review A. 8 (4) 1739-1747. https://api.elsevier.com/content/abstract/scopus_id/0006286908
  • Bagus, P.S., Freeman, A.J., Sasaki, F. (1973). Prediction of new multiplet structure in photoemission experiments. Physical Review Letters. 30 (18) 850-853. https://api.elsevier.com/content/abstract/scopus_id/3843065265
  • Schwenzer, G.M., Liskow, D.H., Schaefer, H.F., Bagus, P.S., Liu, B., McLean, A.D., Yoshimine, M. (1973). Use of nonrelativistic wavefunctions for the prediction of properties of molecules containing atoms of high Z. PbO as a test case. The Journal of Chemical Physics. 3181-3184. https://api.elsevier.com/content/abstract/scopus_id/36849110670
  • Kim, Y.K., Bagus, P.S. (1972). Oscillator strengths for the resonance transitions in alkaline earth atoms. Other. 5 (10) https://api.elsevier.com/content/abstract/scopus_id/11744253723
  • Bagus, P.S., Liu, B., Schaefer, H.F. (1972). Electronic Structure and Properties of Krypton Difluoride. Journal of the American Chemical Society. 94 (19) 6635-6641. https://api.elsevier.com/content/abstract/scopus_id/0011017984
  • Green, S., Bagus, P.S., Liu, B., McLean, A.D., Yoshimine, M. (1972). Calculated potential-energy curves for CH+. Physical Review A. 5 (4) 1614-1618. https://api.elsevier.com/content/abstract/scopus_id/0012029687
  • Bagus, P.S., Schaefer, H.F. (1972). Localized and delocalized 1s hole states of the O2+ molecular ion. The Journal of Chemical Physics. 56 (1) 224-226. https://api.elsevier.com/content/abstract/scopus_id/33746451533
  • Bagus, P.S., Hibbert, A., Moser, C. (1971). Multiconfiguration Hartree-Fock calculations. IV. Calculations of the 2p3 and 2p4 isoelectronic series. Other. 4 (12) 1611-1632. https://api.elsevier.com/content/abstract/scopus_id/33644980032
  • Freeman, A.J., Mallow, J.V., Bagus, P.S. (1970). Hyperfine interactions in the 5d transition series. Journal of Applied Physics. 41 (3) 1321-1322. https://api.elsevier.com/content/abstract/scopus_id/0014750206
  • Bagus, P.S., Liu, B., Schaefer, H.F. (1970). Study of the contact-term contribution to the hyperfine structure obtained from spin-unrestricted Hartree-Fock wave functions. Physical Review A. 2 (3) 555-560. https://api.elsevier.com/content/abstract/scopus_id/0043242381
  • Bagus, P.S., Moser, C.M. (1969). Multi-configuration Hartree-Fock calculations III. Calculations of the 3P, 1D and 1S states arising from the 1s 22s22p2 configuration for Z = 7·0 to Z = 30·0. Other. 2 (11) 1214-1228. https://api.elsevier.com/content/abstract/scopus_id/36149052983
  • Bagus, P.S., Bessis, N., Moser, C.M. (1969). Multiconfiguration Hartree-Fock Calculations. II. Calculation of the Lowest P3, D1, and S1 States of the Carbon Atom. Physical Review. 179 (1) 39-43. https://api.elsevier.com/content/abstract/scopus_id/25944440346
  • Fadley, C.S., Shirley, D.A., Freeman, A.J., Bagus, P.S., Mallow, J.V. (1969). Multiplet splitting of core-electron binding energies in transition-metal ions. Physical Review Letters. 23 (24) 1397-1401. https://api.elsevier.com/content/abstract/scopus_id/0014658948
  • Bagus, P.S., Moser, C.M. (1968). Calculation of energy levels which arise from the p2 configuration of the ground state of carbon. Multiconfiguration hartree-fock calculations. Physical Review. 167 (1) 13-16. https://api.elsevier.com/content/abstract/scopus_id/33644981377
  • Bagus, P.S., Liu, B. (1966). Analytic-expansion unrestricted hartree-fock wave function for the D5 state of Fe. Physical Review. 148 (1) 79-82. https://api.elsevier.com/content/abstract/scopus_id/36049053658
  • Bagus, P.S. (1965). Self-consistent-field wave functions for hole states of some Ne-like and Ar-Like ions. Physical Review. 139 (3A) https://api.elsevier.com/content/abstract/scopus_id/0001192633

    • Letter, Journal

  • Bagus, P.S., Broer, R., De Jong, W.A., Nieuwpoort, W.C., Parmigiani, F., Sangaletti, L. (2001). Bagus et al. Reply. Physical Review Letters. 86 (16) 3693. https://api.elsevier.com/content/abstract/scopus_id/4143117061
  • Kelly, P.S., Platas, O.R., Bagus, P.S. (1969). Accuracy of numerical hartree-fock wavefunctions for heavy atoms. The Journal of Chemical Physics. 51 (3) 1261-1262. https://api.elsevier.com/content/abstract/scopus_id/36849113385

    • Note, Journal

  • Bagus, P.S., Garcia-Hernandez, M., Illas, F. (1999). Reply to the comment by A.G. Borisov and A. Kazansky. Surface Science. 429 (1) 348-350. https://api.elsevier.com/content/abstract/scopus_id/0032631059
  • Bagus, P.S., Nelin, C.J., Bauschlicher, C.W., Laskowski, B.C., Seel, M. (1985). Reply to the comment on "A proposal for the proper use of pseudopotentials..." by Igel-Mann and Stoll. The Journal of Chemical Physics. 83 (2) 914-915. https://api.elsevier.com/content/abstract/scopus_id/36549098016
  • Bauschlicher, C.W., Walch, S.P., Bagus, P.S., Brundle, C.R. (1983). Comment on "evidence for two states of chemisorbed oxygen on Ni(100)". Physical Review Letters. 50 (11) 864. https://api.elsevier.com/content/abstract/scopus_id/30244552491
  • Bagus, P.S., Roos, B.O. (1981). Bonding and backbonding in NiCO: A MCSCF study. The Journal of Chemical Physics. 75 (12) 5961-5962. https://api.elsevier.com/content/abstract/scopus_id/1642373220
  • Loesch, H.J., Carley, J.S., Zandee, L., Reuss, J., Le Roy, R.J., Child, M.S., Dixon, D.A., Herschbach, D.R., Klemperer, W., Whitehead, R.J., Swaminathan, S., Guth, E., Beveridge, D.L., Kutzelnigg, W., Murrell, J.N., Freed, K.F., Hase, W.L., Longuet-Higgins, H.C., Mulder, J.J., Engelke, F., Whitehead, J.C., Zare, R.N., Estler, R.C., Lubman, D., George, T.F., Gorry, P.A., Grice, R., Polanyi, J.C., Schreiber, J.L., Skrlac, W.J., Bagus, P.S., Del Conde, G., Davies, D.W., Hillier, I.H., Wyatt, R.E., McNutt, J.A., Latham, S.L., Redmon, M.J., Jakubetz, W., Connor, J.N., Fraser, S.J., Komornicki, A., Morokuma, K., Blackwell, B.A., Sloan, J.J., Ungemach, S.R., Schaefer, H.F., Liu, B., Klimek, D.E., Ding, A., Aquilanti, V., Luiti, G., Pirani, F., Vecchiocattivi, F., Volpi, G.G., Lawley, K.P., Costello, J., Fluendy, M.A., Dewar, M.J. (1977). General discussion. Other. 62 300-346. https://api.elsevier.com/content/abstract/scopus_id/37049094368

    • Review, Journal

  • Bagus, P.S., Nelin, C.J., Brundle, C.R. (2023). Chemical significance of x-ray photoelectron spectroscopy binding energy shifts: A Perspective. Other. 41 (6) https://api.elsevier.com/content/abstract/scopus_id/85174237673
  • Balogun, K., Ganesan, A., Chukwunenye, P., Gharaee, M., Adesope, Q., Nemšák, S., Bagus, P.S., Cundari, T.R., D’Souza, F., Kelber, J.A. (2023). Vanadium oxide, vanadium oxynitride, and cobalt oxynitride as electrocatalysts for the nitrogen reduction reaction: a review of recent developments. Journal of Physics Condensed Matter. 35 (33) https://api.elsevier.com/content/abstract/scopus_id/85159781478
  • Corcoran, C.J., Tavassol, H., Rigsby, M.A., Bagus, P.S., Wieckowski, A. (2010). Application of XPS to study electrocatalysts for fuel cells. Other. 195 (24) 7856-7879. https://api.elsevier.com/content/abstract/scopus_id/77956494930
  • Bagus, P.S., Pacchioni, G. (1993). Ionicity of alkali-metal adsorbates. Physical Review Letters. 71 (1) 206. https://api.elsevier.com/content/abstract/scopus_id/3342991079
  • Seel, M., Bagus, P.S. (1984). Comment on "energy-loss-spectroscopy studies on the adsorption of hydrogen on cleaved Si(111)-(2×1) surfaces". Physical Review B. 29 (2) 1070-1071. https://api.elsevier.com/content/abstract/scopus_id/4243259644

    • Technical Report

  • Bagus, P.S. (2013). Towards a Predictive Thermodynamic Model of Oxidation States of Uranium Incorporated in Fe (hydr) oxides. Paul S. Bagus, Department of Chemistry, University of North Texas.

Presentations Given

    Invited Talk

  • Bagus, P.S. (Author), Brundle, C.R. (Author & Presenter), Christ, B.V. (Author), AVS Meeting 2023, Understanding Multiplets in the XPS of Transition Metal Oxides: Experiment and Theory and the Effects on Quantitaion Procedures, American Vacuum Society, Portland, OR, United States of America. (2023 - 2023).
  • Bagus, P.S. (Author & Presenter), Nelin, C. (Author), Schacherl, B. (Author), Vitova, T. (Author), ACS Fall Meeting 2023, Extracting Chemistry From Calculations Application To The XAS of Uranyl, American Chemical Society, San Francisco, CA, United States of America. (2023 - 2023).
  • Bagus, P.S. (Author & Presenter), Nelin, C.J. (Author), Schacherl, B. (Author), Vitova, T. (Author), ACS Spring Meeting 2023, XAS & RIXS – Applications To Neptunyl, American Chemical Society, Indianapolis, Indiana, United States of America. (2023 - 2023).
  • Bagus, P.S. (Author & Presenter), Nelin, C.J. (Author), Many Body effects for the XAS of Actinyls, Karlsruhe Institute of Technology, Karlsruhe, Germany, Germany. (2022 - 2022).
  • Bagus, P.S. (Author & Presenter), Nelin, C.J. (Author), Brundle, C.R. (Author), Crist, B.V. (Author), Ilton, E.S. (Author), Lahiri, N. (Author), Rosso, K.M. (Author), AVS International Symposium, Origin of the Main and Satellite XPS Features in Oxides, American Vacuum Society, Pittsburgh, PA, United States of America. (2022 - 2022).
  • Bagus, P.S. (Author & Presenter), Nelin, C.J. (Author), Fall 2022 ACS Meeting, Many Body effects for the XAS of Actinyls, American Chemical Society, Chicago, Ill, United States of America. (2022 - 2022).
  • Bagus, P.S. (Author & Presenter), Nelin, C.J. (Author), Symposium on Interface Phenomena, XPS – Building on Work With Jurgen, University of Ulm, Kloster Seeon, Germany. (2022 - 2022).
  • Bagus, P.S. (Author & Presenter), Illas, F. (Author), 61st Sanibel Symposium, EXTRACTING CHEMISTRY FROM XPS - The Power of Orbital Models, University of Florida, St. Simons Island, Georgia, USA, United States of America. (2022 - 2022).
  • Bagus, P. (Author & Presenter), Nelin, C.J. (Author), Groningen Master Class, Extracting Chemistry From XPS, University of Groningen, The Netherlands, Groningen, Netherlands. (2021 - 2021).
  • Bagus, P.S. (Author & Presenter), Nelin, C.J. (Author), Vitova, T. (Author), Schacherl, B. (Author), American Chemical National Spring Meeting, Covalent Bonding In Actinide Compounds, American Chemical Society, San Diego - Virtual, United States of America. (2021 - 2021).
  • Bagus, P. (Author & Presenter), Vitova, T. (Author), Theory Frontiers in Actinide Sciences: Chemistry and Materials, Electronic Structure Origin of XAS Features: Comparison of the M4 and M5 XAS Edges in PuO2 and UO2, LANL, Santa Fe, United States of America. (2020 - 2020).
  • Bagus, P.S. (Author & Presenter), Nelin, C.J. (Author), Theoretical Analysis of Chemisorption On Ceria Surfaces, Fritz-Haber Institute Berlin, Berlin, Germany. (2019).
  • Bagus, P.S. (Author & Presenter), Nelin, C.J. (Author), ACS Fall National Meeting, Theoretical Analysis of Chemisorption On Ceria Surfaces, ACS, San Diego, United States of America. (2019 - 2019).
  • Bagus, P.S. (Author & Presenter), Nelin, C.J. (Author), Extracting Chemistry From the Analysis of Core-Level Spectra, Department of Chemistry, University of Warsaw, Warsaw, Poland. (2019).
  • Bagus, P. (Author & Presenter), Nelin, C.J. (Author), Theoretical Analysis and Understanding of Chemisorption, Chemistry Department, University of Warsaw, Warsaw, Poland. (2019).
  • Bagus, P. (Author & Presenter), ACS Spring National Meeting, Hajo Freund - A Leader in Surface Science, ACS, Orlando, United States of America. (2019 - 2019).
  • Bagus, P. (Author & Presenter), Nelin, C.J. (Author), American Chemical Society Spring National Meeting, Extracted Chemistry From XPS, ACS, Orlando, United States of America. (2019 - 2019).
  • Bagus, P. (Author & Presenter), Departmental Lecture, Multiplets – A Tutorial, Department of Chemical Physics of the Fritz-Haber Institute, Berlin, Germany. (2018).
  • Bagus, P. (Author & Presenter), Nelin, C.J. (Author), Plutonium Futures – The Science 2018, Theoretical Analysis of the Properties of Pu(IV) and Pu(VI), San Diego, United States of America. (2018 - 2018).
  • Bagus, P. (Author & Presenter), Nelin, C.J. (Author), Department of Chemical Physics of the Fritz-Haber Institute Annual Meeting and Workshop, Extracting Electronic Structure From XAS, Department of Chemical Physics of the Fritz-Haber Institute, Ringberg, Germany, Germany. (2018 - 2018).
  • Bagus, P. (Author & Presenter), Nelin, C.J. (Author), Third International Conference on Fundamentals And Applications Of Cerium Dioxide In Catalysis, The XPS of Ce(IV) and Ce(III): Insights into the Chemistry of Ceria, European Association of Catalysis Societies, Barcelona, Spain, Spain. (2018).
  • Bagus, P. (Author & Presenter), Interpretation of XPS, Spain. (2018).
  • Bagus, P.S. (Author & Presenter), Nelin, C.J. (Author), MRS National Meeting, Covalent Interactions in d and f Element Compounds, Materials Rersearch Society, Phoenix, AZ, United States of America. (2018 - 2018).

    • Keynote/Plenary Address

  • Bagus, P.S. (Author), Vitova, T. (Author & Presenter), Geckeis, H. (Author), Plutonium Futures – The Science 2018, Probing Actinide Covalency: Plutonium Electronic Structure Studies Using High Energy Resolution X-Ray Spectroscopy, San Diego, United States of America. (2018 - 2018).

    • Lecture

  • Brundle, C.R. (Author & Presenter), Crist, B.V. (Author), Bagus, P.S. (Author), PacSurf 2022, AVS Pacific Rim Symposium on Surfaces, Coatings and Interfaces,, The State of Interpretation for Multiplet Splitting and Shake Satellites in Transition Metal Compound XPS: Fe2O3 and NiO, American Vacuum Society, Waikoloa, HI, United States of America. (2022 - 2022).
  • Bagus, P.S. (Author & Presenter), Golden Years of Quantum Chemistry: LMSS & IBM San Jose, Department of Chemistry, University of Barcelona, Barcelona, Spain, Spain. (2020).
  • Bagus, P. (Author & Presenter), Multiplets - A Tutorial, Department of Chemistry, University of Warsaw, Warsaw, Poland. (2019).
  • Bagus, P. (Author & Presenter), Six Lectures on "Interpretation of XPS", Mexico. (2018 - 2018).

    • Oral Presentation

  • Balogun, K. (Author & Presenter), Chukwunenye, P. (Author), Anwar, F. (Author), Ganesan, A. (Author), Adesope, Q. (Author), Willadsen, D. (Author), Nemsak, S. (Author), Cundari, T.R. (Author), Bagus, P.S. (Author), Kelber, J.A. (Author), ACS Spring Meeting, N2 interactions with V in different oxidation states: Operando and in situ photoemission studies relevant to the electrocatalytic niitrogen reduction reaction, American Chemical Society, Indianapolis, United States of America. (2023).
  • Balogun, K. (Author & Presenter), Chukwunenye, P. (Author), Ganesan, A. (Author), Adesope, Q. (Author), Amagbor, S. (Author), Willadsen, D. (Author), Nemsak, S. (Author), Cundari, T.R. (Author), Bagus, P.S. (Author), D'Souza, F. (Author), Kelber, J.A. (Author), ACS 55th Meeting-in-Miniature, Dallas-Ft. Worth Local Section, Surface Changes and Stability of Vanadium Oxide Thin Film at Ambient and Electrochemical Conditions for Nitrogen Reduction: Surface Science Approach, American Chemical Society, Tarleton State University, United States of America. (2023).
  • Nemsak, S. (Author), Balogun, K. (Author & Presenter), Chukwunenye, P. (Author), Cundari, T.R. (Author), Bagus, P.S. (Author), Kelber, J.A. (Author), 9th Annual Ambient Pressure X-ray Photoelectron Spectroscopy Workshop, The NAP-XPS study of the interaction of molecular nitrogen with vanadium oxide in the presence and absence of water vapor at room temperature, Swiss National Science Foundation, Switzerland, Switzerland. (2022).
  • Nemsak, S. (Author), Balogun, K. (Author & Presenter), Chukwunenye, P. (Author), Cundari, T.R. (Author), Bagus, P.S. (Author), Kelber, J.A. (Author), American Vacuum Society 68th International Symposium and Exhibition, Interaction of molecular nitrogen with vanadium oxide in the absence and presence of water vapor at room temperature, American Vacuum Society, Pittsburgh, PA, United States of America. (2022 - 2022).
  • Bagus, P.S. (Author & Presenter), Brundle, C.R. (Author), Crist, B.V. (Author), Ilton, E.S. (Author), Lahiri, N. (Author), Nelin, C.J. (Author), Sassi, M. (Author), Rosso, K.M. (Author), Ab Initio Theory For Main and Satellite XPS, Fritz Haber Institute, Berlin,, Germany. (2022 - 2022).
  • Schacherl, B. (Author & Presenter), Bagus, P.S. (Author), Beck, A. (Author), Tagliavini, M. (Author), Trumm, M. (Author), Haverkort, M. (Author), Vitova, T. (Author), American Vacuum Society National Meeting - AVS 67, Detection of covalency in Pu(IV) materials: spectroscopic and Computational tools, American Vacuum Society, Virtual, United States of America. (2021 - 2021).
  • Bagus, P.S. (Author), Brundle, C.R. (Author & Presenter), AVS National Meeting, Improving Accuracy in Quantitation by XPS: Standards, Cross-Sections, Satellite Structure, American Vacuum Society, Columbus, Ohio, United States of America. (2019 - 2019).
  • Bagus, P. (Author & Presenter), Nelin, C.J. (Author), Rennie, S. (Author), Lander, G.H. (Author), Springell, R. (Author), 49th Journees des Actinides, Broadening of the XPS Spectra in Heavy Metal Oxides, Erice, Italy, Italy. (2019 - 2019).
  • Bagus, P. (Author & Presenter), Nelin, C.J. (Author), National AVS Meeting, Ligand and Metal XAS Edges In Heavy Metal Compounds, American Vaccum Society, Long Beach, Califronia, United States of America. (2018 - 2018).
  • Bagus, P. (Author), Brundle, C.R. (Author & Presenter), National AVS meeting, XPS Spectra and Bonding In Ionic Transition Metal Compounds, American Vaccum Society, San Diego, United States of America. (2018 - 2018).

    • Poster

  • Bagus, P.S. (Author & Presenter), Nelin, C. (Author), Schacherl, B. (Author), Vitova, T. (Author), AVS 2023, Covalent Bonding in Ionic Compounds, American Vacuum Society, Portland, OR, United States of America. (2023 - 2023).
  • Bagus, P.S. (Author & Presenter), Nelin, C.J. (Author), American Vacuum Society National Meeting - AVS 67 Virtual, Broadening of XPS Spectra of U Oxides, American Vacuum Society, Virtual, United States of America. (2021 - 2021).

Contracts, Grants, Sponsored Research

    Grant - Research

  • Bagus, P., "Fundamental Mechanisms of Reactivity at Complex Geochemical Interfaces," sponsored by Pacific Northwest National Lab, Federal, $185999 Funded. (2022 - 2025).
  • Bagus, P., "Fundamental Mechanisms of Reactivity at Complex Geochemical Interfaces," sponsored by Pacific Northwest National Laboratory, Federal, $190203 Funded. (2018 - 2021).
  • Cundari, T.R. (Principal), Borden, W.T. (Co-Principal), Bagus, P.S. (Co-Principal), Marshall, P. (Co-Principal), Buongiorno Nardelli, M. (Co-Principal), Slaughter, L.M. (Supporting), "MRI: Acquisition of a Computer Cluster for the Computational Chemistry Program at the University of North Texas," sponsored by National Science Foundation, Federal, $400000 Funded. (2015 - 2018).
  • Bagus, P.S. (Principal), "Fundamental Mechanisms of Reactivity at Complex Geochemical Interfaces," sponsored by Pacific Northwest National Laboratory, FED, Funded. (2018 - 2021).
  • Bagus, P.S. (Principal), "Molecular Mechanisms of Interfacial Reactivity in Near Surface and Extreme Geochemical Environments - Core Level Spectroscoples," sponsored by Pacific Northwest National Laboratory, FED, Funded. (2016 - 2018).
  • Buongiorno Nardelli, M. (Co-Principal), Bagus, P.S. (Co-Principal), Cundari, T.R. (Principal), Borden, W. (Co-Principal), "MRI: Acquisition of a Computer Cluster for the Computational Chemistry Program at the University of North Texas," sponsored by National Science Foundation, FED, Funded. (2015 - 2018).
  • Bagus, P.S. (Principal), "Electronic Structure of CeO2," sponsored by Saudi Basic Industries Corporation, IND, Funded. (2014 - 2016).

Service

University Service

  • Other (Invited and Hosted Speaker), Invite Chemistry Department Lecturer. (April 1, 2022 - April 1, 2022).
  • Guest Speaker, Lecturer on XPS for PChem Course (Kelber). (March 31, 2022 - March 31, 2022).
  • Committee Member, Mentoring Committee for Srekar Marpu. (October 2021 - March 2022).
  • Chairperson, Promotion Subcommittee for Sreekar Marpu. (October 2021 - March 2022).
  • Other (Invited and Hosted Speaker), Invite Chemistry Department Lecturer. (October 29, 2021 - October 29, 2021).

Professional Service

  • Editorial Review Board Member, Journal of Electron Spectroscopy and Related Phenomena. (January 1, 1999 - Present).
  • Reviewer, Journal Article, Multiple Journals. (January 1, 1980 - Present).
  • Program Organizer, American Vacuum Society 69 Annual Meeting. (June 2022 - November 2023).
  • Reviewer, Grant Proposal, DoD Smart. (January 2022 - December 2022).
  • Reviewer, Grant Proposal, European Research Council. (2021 - 2022).
  • Editor, Guest Editor, Journal of Physics-Condensed Matter. (2021 - 2022).
  • Reviewer, Grant Proposal, DOE - Energy Frontier Research Center. (June 2022 - June 2022).
  • Reviewer, Grant Proposal, Swiss Academy of Science. (2021 - 2021).
  • Reviewer, Grant Proposal, Department of Energy. (February 2021 - April 2021).