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Journal Articles

The XPS of pyridine: A combined theoretical and experimental analysis

Paul S. Bagus, Connie J. Nelin, Michel Sassi, Daniel Baranowski, Marcus A. Sharp, Tom Autrey, Zdenek Dohnálek, Zbynek Novotny
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 084111 (2025)
https://doi.org/10.1063/5.0249190
Published: February 2025
View articletitled, The XPS of pyridine: A combined theoretical and experimental analysis
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Journal Articles

Revisiting the assignment of atomic charges in metal oxides based on core-level x-ray photoelectron spectra: The case of Ti in SrTiO3(001)

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Scott A. Chambers, Peter V. Sushko, Paul S. Bagus
Journal: Journal of Vacuum Science & Technology A
J. Vac. Sci. Technol. A 43, 023203 (2025)
https://doi.org/10.1116/6.0004210
Published: February 2025
View articletitled, Revisiting the assignment of atomic charges in metal oxides based on core-level x-ray photoelectron spectra: The case of Ti in SrTiO3(001)
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Journal Articles

Chemical information from XPS: Theory and experiment for Ni(OH)2

Paul S. Bagus, Connie J. Nelin, Sebastian T. Mergelsberg, Nabajit Lahiri, Eugene S. Ilton
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 164701 (2024)
https://doi.org/10.1063/5.0229962
Published: October 2024
View articletitled, Chemical information from XPS: Theory and experiment for Ni(OH)2
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Journal Articles

Chemical significance of x-ray photoelectron spectroscopy binding energy shifts: A Perspective

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Paul S. Bagus, Connie J. Nelin, C. R. Brundle
Journal: Journal of Vacuum Science & Technology A
J. Vac. Sci. Technol. A 41, 068501 (2023)
https://doi.org/10.1116/6.0003081
Published: October 2023
View articletitled, Chemical significance of x-ray photoelectron spectroscopy binding energy shifts: A Perspective
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Includes: Supplementary data
Journal Articles

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

Paul S. Bagus, Sefik Suzer
Journal: Journal of Vacuum Science & Technology A
J. Vac. Sci. Technol. A 40, 043205 (2022)
https://doi.org/10.1116/6.0001888
Published: June 2022
View articletitled, 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
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Journal Articles

Many-body effects for the Mg 2s XPS of MgO

Paul S. Bagus, Connie J. Nelin, C. R. Brundle, B. Vincent Crist
Journal: Journal of Vacuum Science & Technology A
J. Vac. Sci. Technol. A 40, 023203 (2022)
https://doi.org/10.1116/6.0001655
Published: January 2022
View articletitled, Many-body effects for the Mg 2s XPS of MgO
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Includes: Supplementary data
Journal Articles

Shake loss intensities in x-ray photoelectron spectroscopy: Theory, experiment, and atomic composition accuracy for MgO and related compounds

Paul S. Bagus, C. R. Brundle, B. Vincent Crist
Journal: Journal of Vacuum Science & Technology A
J. Vac. Sci. Technol. A 39, 063206 (2021)
https://doi.org/10.1116/6.0001188
Published: September 2021
View articletitled, Shake loss intensities in x-ray photoelectron spectroscopy: Theory, experiment, and atomic composition accuracy for MgO and related compounds
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Includes: Supplementary data
Journal Articles

Combined multiplet theory and experiment for the Fe 2p and 3p XPS of FeO and Fe2O3

Paul S. Bagus, Connie J. Nelin, C. R. Brundle, B. Vincent Crist, N. Lahiri, Kevin M. Rosso
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 094709 (2021)
https://doi.org/10.1063/5.0039765
Published: March 2021
View articletitled, Combined multiplet theory and experiment for the Fe 2p and 3p XPS of FeO and Fe2O3
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Includes: Supplementary data
Journal Articles

Accuracy limitations for composition analysis by XPS using relative peak intensities: LiF as an example

Christopher Richard Brundle, Bruce Vincent Crist, Paul S. Bagus
Journal: Journal of Vacuum Science & Technology A
J. Vac. Sci. Technol. A 39, 013202 (2021)
https://doi.org/10.1116/6.0000674
Published: December 2020
View articletitled, Accuracy limitations for composition analysis by XPS using relative peak intensities: LiF as an example
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Journal Articles

Covalency in Fe2O3 and FeO: Consequences for XPS satellite intensity

Paul S. Bagus, Connie J. Nelin, C. R. Brundle, B. Vincent Crist, N. Lahiri, Kevin M. Rosso
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 194702 (2020)
https://doi.org/10.1063/5.0030350
Published: November 2020
View articletitled, Covalency in Fe2O3 and FeO: Consequences for XPS satellite intensity
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Includes: Supplementary data
Journal Articles

Analysis of the Fe 2p XPS for hematite α Fe2O3: Consequences of covalent bonding and orbital splittings on multiplet splittings

Paul S. Bagus, Connie J. Nelin, C. R. Brundle, N. Lahiri, Eugene S. Ilton, Kevin M. Rosso
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 014704 (2020)
https://doi.org/10.1063/1.5135595
Published: January 2020
View articletitled, Analysis of the Fe 2p XPS for hematite α Fe2O3: Consequences of covalent bonding and orbital splittings on multiplet splittings
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Includes: Supplementary data
Journal Articles

Cluster embedding of ionic systems: Point charges and extended ions

Paul S. Bagus, Michel J. Sassi, Kevin M. Rosso
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 044107 (2019)
https://doi.org/10.1063/1.5108728
Published: July 2019
View articletitled, Cluster embedding of ionic systems: Point charges and extended ions
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Includes: Supplementary data
Journal Articles

Analysis of X-ray adsorption edges: L2,3 edge of FeCl4−

Paul S. Bagus, Connie J. Nelin, Eugene S. Ilton, Michel J. Sassi, Kevin M. Rosso
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 224306 (2017)
https://doi.org/10.1063/1.5006223
Published: December 2017
View articletitled, Analysis of X-ray adsorption edges: L2,3 edge of FeCl4−
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Includes: Supplementary data
Journal Articles

Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case

Noèlia Pueyo Bellafont, Paul S. Bagus, Carmen Sousa, Francesc Illas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 024106 (2017)
https://doi.org/10.1063/1.4991833
Published: July 2017
View articletitled, Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case
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Includes: Supplementary data
Journal Articles

Covalent bonding in heavy metal oxides

Paul S. Bagus, Connie J. Nelin, Dave A. Hrovat, Eugene S. Ilton
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 134706 (2017)
https://doi.org/10.1063/1.4979018
Published: April 2017
View articletitled, Covalent bonding in heavy metal oxides
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Journal Articles

The effect of symmetry on the U L3 NEXAFS of octahedral coordinated uranium(vi)

Paul S. Bagus, Connie J. Nelin, Eugene S. Ilton
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 114703 (2017)
https://doi.org/10.1063/1.4978481
Published: March 2017
View articletitled, The effect of symmetry on the U L3 NEXAFS of octahedral coordinated uranium(vi)
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Includes: Supplementary data
Journal Articles

Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO

Paul S. Bagus, Carme Sousa, Francesc Illas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 144303 (2016)
https://doi.org/10.1063/1.4964320
Published: October 2016
View articletitled, Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO
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Journal Articles

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

Noèlia Pueyo Bellafont, Paul S. Bagus, Francesc Illas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 214102 (2015)
https://doi.org/10.1063/1.4921823
Published: June 2015
View articletitled, 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
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Includes: Supplementary data
Journal Articles

Theoretical modeling of the uranium 4f XPS for U(VI) and U(IV) oxides

Paul S. Bagus, Connie J. Nelin, Eugene S. Ilton
Journal: The Journal of Chemical Physics
J. Chem. Phys. 139, 244704 (2013)
https://doi.org/10.1063/1.4846135
Published: December 2013
View articletitled, Theoretical modeling of the uranium 4f XPS for U(VI) and U(IV) oxides
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Journal Articles

Vacuum level alignment at organic/metal junctions: “Cushion” effect and the interface dipole

Gregor Witte, Simon Lukas, Paul S. Bagus, Christof Wöll
Journal: Applied Physics Letters
Appl. Phys. Lett. 87, 263502 (2005)
https://doi.org/10.1063/1.2151253
Published: December 2005
View articletitled, Vacuum level alignment at organic/metal junctions: “Cushion” effect and the interface dipole
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