Faculty Profile

Paul Bagus

Title
Research Professor
Department
Chemistry
College
College of Science

    

Education

PhD, University of Chicago, 1965.
Major: Physics
BS, University of Chicago, 1959.
Major: Physics
MS, University of Chicago, 1959.
Major: Physics

Current Scheduled Teaching*

No current or future courses scheduled.

* Texas Education Code 51.974 (HB 2504) requires each institution of higher education to make available to the public, a syllabus for undergraduate lecture courses offered for credit by the institution.

Previous Scheduled Teaching*

No previous courses available.

* Texas Education Code 51.974 (HB 2504) requires each institution of higher education to make available to the public, a syllabus for undergraduate lecture courses offered for credit by the institution.

Published Publications

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<sup>−</sup> 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
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
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 &amp; 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
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.
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 Fe<inf>2</inf>O<inf>3</inf>and 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 Fe<inf>2</inf>O<inf>3</inf>: 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 O<inf>2</inf> 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 L<inf>2,3</inf> edge XAS of α-Fe<inf>2</inf>O<inf>3</inf>. 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: L<inf>2,3</inf> edge of FeCl<inf>4</inf><sup>-</sup>. 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 L<inf>2,3</inf>-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 L<inf>3</inf> 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 UO<inf>2+x</inf> 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 L<inf>3</inf>-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 CeO<inf>2</inf>: 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 UO<inf>2</inf>. 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 U<sup>5+</sup> and U <sup>4+</sup> 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 H<inf>2</inf>O. 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 <inf>6</inf> H <inf>6</inf> and C <inf>6</inf> H <inf>12</inf> 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 <inf>2</inf>O<inf>3</inf>. 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 Fe<inf>3</inf>O<inf>4</inf>(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 TiO<inf>2</inf>(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 Cu<inf>5</inf> and Cu<inf>25</inf> 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 Cu<inf>2</inf>O(111): NO activation by Cu<sup>+</sup> 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 OH<inf>2</inf><sup>+</sup> (<sup>4</sup>Σ<sup>-</sup>). 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, N<inf>2</inf>, 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 Cu<inf>5</inf>CO 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 AsF<inf>n</inf> (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 Al<inf>4</inf>CO and Al<inf>4</inf>NH<inf>3</inf>. 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)<inf>4</inf> and Fe(CO)<inf>5</inf>: 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: Be<inf>36</inf>H. 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. ., Svensson, S., Maripuu, R., Siegbahn, K. (1982). Multiple excitations and charge transfer in the ESCA N1s (NO<inf>2</inf>) 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 RbH<inf>2</inf>O 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<sup>+</sup><inf>2</inf>. 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 N<inf>2</inf>. 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 N<inf>2</inf> 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: O<sup>0</sup> to O<sup>2-</sup>. 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<sup>-</sup>. 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 CH<inf>3</inf>Br 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 CO<inf>2</inf>. 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<sup>+</sup>. 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 CO<inf>2</inf> and CO <inf>2</inf>. 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 <sup>5</sup>Σ<sup>+</sup> 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). <sup>7</sup>Σ<sup>+</sup> and<sup>7</sup>∏ 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 <sup>2</sup>Σ<sup>+</sup> and A<sup>2</sup>∏ 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 O<inf>2</inf><sup>+</sup> 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 2p<sup>3</sup> and 2p<sup>4</sup> 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 <sup>3</sup>P, <sup>1</sup>D and <sup>1</sup>S states arising from the 1s <sup>2</sup>2s<sup>2</sup>2p<sup>2</sup> 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
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.

Awarded Grants

Contracts, Grants and Sponsored Research

Grant - Research
Bagus, P., "Fundamental Mechanisms of Reactivity at Complex Geochemical Interfaces," Sponsored by Pacific Northwest National Lab, Federal, $185999 Funded. (February 1, 2022January 31, 2025).
Bagus, P., "Fundamental Mechanisms of Reactivity at Complex Geochemical Interfaces," Sponsored by Pacific Northwest National Laboratory, Federal, $190203 Funded. (November 12, 2018December 31, 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. (August 1, 2015July 31, 2018).
,
Overall
Summative Rating
Challenge and
Engagement Index
Response Rate

out of 5

out of 7
%
of
students responded
  • Overall Summative Rating (median):
    This rating represents the combined responses of students to the four global summative items and is presented to provide an overall index of the class’s quality. Overall summative statements include the following (response options include a Likert scale ranging from 5 = Excellent, 3 = Good, and 1= Very poor):
    • The course as a whole was
    • The course content was
    • The instructor’s contribution to the course was
    • The instructor’s effectiveness in teaching the subject matter was
  • Challenge and Engagement Index:
    This rating combines student responses to several SPOT items relating to how academically challenging students found the course to be and how engaged they were. Challenge and Engagement Index items include the following (response options include a Likert scale ranging from 7 = Much higher, 4 = Average, and 1 = Much lower):
    • Do you expect your grade in this course to be
    • The intellectual challenge presented was
    • The amount of effort you put into this course was
    • The amount of effort to succeed in this course was
    • Your involvement in course (doing assignments, attending classes, etc.) was
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