Publications by authors named "PS Bagus"

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Actinide 5f Occupations: The Case of PuO.
Ashima Bajaj, Harry Ramanantoanina, Bianca Schacherl, Sven Schenk, Tim Pruessmann, Paul S Bagus

Inorg Chem· June 2025

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Origins of NpO22+ XAS features: Hydrated compared to isolated NpO22.
Paul S Bagus, Connie J Nelin, Michael Trumm, Bianca Schacherl, Tonya Vitova

J Chem Phys· May 2025

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The XPS of pyridine: A combined theoretical and experimental analysis.
Paul S Bagus, Connie J Nelin, Michel Sassi, Daniel Baranowski, Marcus A Sharp

J Chem Phys· February 2025

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Multiplet XPS analysis of the Mn 2for MnOthin films.
Jade Barreto, Paul S Bagus, Fernando Stavale

J Phys Condens Matter· November 2024

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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

J Chem Phys· October 2024

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Bonding and Interactions in UO for Ground and Core Excited States: Extracting Chemistry from Molecular Orbital Calculations.
Paul S Bagus, Connie J Nelin, Bianca Schacherl, Tonya Vitova, Robert Polly

J Phys Chem A· September 2024

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Actinyl Electronic Structure Probed by XAS: The Role of Many-Body Effects.
Paul S Bagus, Connie J Nelin, Bianca Schacherl, Tonya Vitova

Inorg Chem· July 2024

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Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors.
Carmen Sousa, Paul S Bagus, Francesc Illas

J Phys Chem A· February 2024

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Electronic Structure of Actinyls: Orbital Properties.
Paul S Bagus, Connie J Nelin, Kevin M Rosso, Bianca Schacherl, Tonya Vitova

Inorg Chem· January 2024

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Vanadium oxide, vanadium oxynitride, and cobalt oxynitride as electrocatalysts for the nitrogen reduction reaction: a review of recent developments.
Kabirat Balogun, Ashwin Ganesan, Precious Chukwunenye, Mojgan Gharaee, Qasim Adesope, Paul S Bagus

J Phys Condens Matter· May 2023

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Main and Satellite Features in the Ni 2p XPS of NiO.
Paul S Bagus, Connie J Nelin, C Richard Brundle, B Vincent Crist, Eugene S Ilton

Inorg Chem· November 2022

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Preface to special issue on advances in quantum chemistry.
Jean-Marie André, Paul S Bagus, Michel Dupuis

J Phys Condens Matter· September 2022

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Interaction of molecular nitrogen with vanadium oxide in the absence and presence of water vapor at room temperature: Near-ambient pressure XPS.
K Balogun, P Chukwunenye, F Anwar, A Ganesan, Q Adesope, P S Bagus

J Chem Phys· September 2022

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XPS binding energy shifts as a function of bond distances: a case study of CO.
Paul S Bagus, Carmen Sousa, Francesc Illas

J Phys Condens Matter· February 2022

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Origin of the complex main and satellite features in Fe 2p XPS of FeO.
Paul S Bagus, Connie J Nelin, C R Brundle, B Vincent Crist, N Lahiri

Phys Chem Chem Phys· February 2022

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Computational and Spectroscopic Tools for the Detection of Bond Covalency in Pu(IV) Materials.
Paul S Bagus, Bianca Schacherl, Tonya Vitova

Inorg Chem· November 2021

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Combined multiplet theory and experiment for the Fe 2p and 3p XPS of FeO and FeO.
Paul S Bagus, Connie J Nelin, C R Brundle, B Vincent Crist, N Lahiri

J Chem Phys· March 2021

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Covalency in FeO and FeO: Consequences for XPS satellite intensity.
Paul S Bagus, Connie J Nelin, C R Brundle, B Vincent Crist, N Lahiri

J Chem Phys· November 2020

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Limitations of the equivalent core model for understanding core-level spectroscopies.
Paul S Bagus, Carmen Sousa, Francesc Illas

Phys Chem Chem Phys· October 2020

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Analysis of the Fe 2p XPS for hematite α FeO: Consequences of covalent bonding and orbital splittings on multiplet splittings.
Paul S Bagus, Connie J Nelin, C R Brundle, N Lahiri, Eugene S Ilton

J Chem Phys· January 2020

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Surface core level BE shifts for CaO(100): insights into physical origins.
Paul S Bagus, Connie J Nelin, Sergey V Levchenko, Xunhua Zhao, Earl M Davis

Phys Chem Chem Phys· December 2019

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Cluster embedding of ionic systems: Point charges and extended ions.
Paul S Bagus, Michel J Sassi, Kevin M Rosso

J Chem Phys· July 2019

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Consequences of realistic embedding for the L edge XAS of α-FeO.
Paul S Bagus, Connie J Nelin, Michel Sassi, Eugene S Ilton, Kevin M Rosso

Phys Chem Chem Phys· February 2018

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Analysis of X-ray adsorption edges: L edge of FeCl.
Paul S Bagus, Connie J Nelin, Eugene S Ilton, Michel J Sassi, Kevin M Rosso

J Chem Phys· December 2017

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Quantifying small changes in uranium oxidation states using XPS of a shallow core level.
Eugene S Ilton, Yingge Du, Joanne E Stubbs, Peter J Eng, Anne M Chaka, Paul S Bagus

Phys Chem Chem Phys· November 2017

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