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Search Publications by: John Vinson (Fed)

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Displaying 1 - 25 of 51

A formal Fe(III)/(V) redox couple in an intercalation electrode

October 15, 2025
Author(s)
Hari Ramachandran, Edward Mu, Eder Lomeli, Augustin Braun, Masato Goto, Kuan Hsu, Jue Liu, Zhelong Jiang, Kipil Lim, Grace Busse, Brian Moritz, Joshua Kas, John Vinson, John Rehr, Jungjin Park, Iwnetim Abate, Yuichi Shimakawa, Edward Solomon, Wanli Yang, William Gent, Thomas Devereaux, William Chueh
Iron redox cycling between low-valent oxidation states of FeII and FeIII drives crucial processes in nature. The FeII/III redox couple charge compensates the cycling of lithium iron phosphate, a positive electrode (cathode) for lithium-ion batteries. High

Non-resonant Two-photon X-ray Absorption in Cu

July 10, 2025
Author(s)
Joshua Kas, John Rehr, Joachim Stohr, John Vinson
We present a real-space Green's function theory and calculations of two-photon x-ray absorption (TPA). Our focus is on nonresonant K-shell TPA in metallic Cu, which has been observed experimentally at intense x-ray free electron laser (XFEL) sources. The

Deciphering decomposition pathways of high explosives with cryogenic X-ray Raman spectroscopy

June 3, 2025
Author(s)
Oscar Parades Mellone, Michael Nielsen, Jeffrey Babicz, John Vinson, Trevor Willey, Dimosthenis Sokaras
We employed cryogenic X-ray Raman spectroscopy to investigate the early-stage decomposition of the high explosive molecule hexanitrohexaazaisowurtzitane (CL-20). By systematically varying the radiation dose under cryogenic conditions, we induced the

The Role of Cu+3 in Oxygen Evolution Activity of Copper-Oxides

May 1, 2025
Author(s)
Pooja Basera, Yang Zhao, Angel Garcia-Esparza, Finn Babbe, Neha Bothra, John Vinson, Dimosthenis Sokaras, Junko Yano, Shannon Boettcher, Michal Bajdich
Cu-based oxides and hydroxides represent an important class of materials from a catalytic and corrosion perspective. In this study, we investigate the formation of bulk and surface Cu+3 species stable under water oxidation catalysis in alkaline media. So

Universality of extreme broadening mechanisms in some near-edge x-ray spectra

March 5, 2025
Author(s)
Terrence Jach, John Vinson, Michael Woodcox, Adrian Jonas, Katja Frenzel, Rainer Unterumsberger, Burkhard Beckhoff
Extreme broadening previously observed in certain N x-ray fluorescence lines excited near the N K-edge in nitrates has been observed in the S L x-ray fluorescence in sodium sulfate, Na2SO4. It is explained as a large imaginary self-energy corresponding to

Platinum Hydride Formation during Cathodic Corrosion in Aqueous Solutions

January 22, 2025
Author(s)
Thomas Hersbach, Angel T. Garcia-Esparza, Selwyn Hanselman, Thijs Hoogenboom, Ian McCrum, Dimitra Anastasiadou, Jeremey Feaster, Thomas Jaramillo, John Vinson, Thomas Kroll, Amanda Garcia, Petr Krtil, Dimosthenis Sokaras, Marc Koper
Cathodic corrosion is an electrochemical phenomenon that dramatically etches metals under commonly used electrocatalytic conditions. Though cathodic corrosion is thought to occur by forming a metal-containing anion, such an ion has not yet been observed

A multi-edge study: investigating Co oxidation states of pristine LiNixMnyCo1-x-yO2 cathode materials by high energy-resolution X-ray spectrometry

March 14, 2024
Author(s)
Karina Bzheumikhova, Claudia Zech, Kai Schuler, John Vinson, Yves Kayser, Burkhard Beckhoff
The investigation of Co oxidation states in pristine LiNixMnyCo1−x−yO2 (NMC) cathodes (NMC111, NMC622, NMC811) has been a subject of ongoing debate, with conflicting findings in the literature. In this study, we present a novel and comprehensive approach

Multi-code Benchmark on Ti K-edge X-ray Absorption Spectra of Ti-O Compounds

January 11, 2024
Author(s)
Fanchen Meng, Benedikt Maurer, Fabian Peschel, Sencer Selcuk, Xiaohui Qu, Mark S Hybertsen, Christian Vorwerk, Claudia Draxl, John Vinson, Deyu Lu
X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulated XAS has been widely used as a powerful tool to interpret experimental

SHINERS Study of Chloride Order-Disorder Phase Transition and Solvation of Cu(100)

January 3, 2024
Author(s)
Thomas P. Moffat, David Raciti, Angela R. Hight Walker, Eric J. Cockayne, John Vinson, Kathleen Schwarz
Shell-isolated Nanoparticle Enhance Raman Spectroscopy (SHINERS) and Density Functional Theory (DFT) are used to probe Cl- adsorption and the order-disorder phase transition associated with the c(2×2) Cl- adlayer on Cu(100) in acid media. A two-component 

Tracking Active Phase Behavior on Boron Nitride during the Oxidative Dehydrogenation of Propane Using Operando X-Ray Raman Spectroscopy

November 6, 2023
Author(s)
Melissa Cendejas, Oscar Paredes Mellone, Unni Kurumbail, Zisheng Zhang, Jacob Jansen, Faysal Ibrahim, Son Dong, John Vinson, Anastassia Alexandrova, Dimosthenis Sokaras, Simon Bare, Ive Hermans
Hexagonal boron nitride (hBN) is a highly selective catalyst for the oxidative dehydrogenation of propane (ODHP) to propylene. Using a variety of ex situ characterization techniques, the activity of the catalyst has been attributed to the formation of an

Titanium and titanium oxides at the K- and L-edges: comparing theoretical calculations to X-ray absorption and X-ray emission measurements

August 2, 2023
Author(s)
Karina Bzheumikhova, John Vinson, Ranier Unterumsberger, Malte Wansleben, Claudia Zech, Kai Schuler, Yves Kayser, Philipp Honicke, Burkhard Beckhoff
Using well-calibrated experimental data we demonstrate the applicability of theoretical X-ray absorption spectroscopy (XAS) as well as X-ray emission spectroscopy (XES) calculations for titanium (Ti), titanium oxide (TiO), and titanium dioxide (TiO2) at

Lightshow: a Python package for writing computational x-ray absorption spectroscopy input files

July 29, 2023
Author(s)
Matthew Carbone, Fanchen Meng, Christian Vorwerk, Benedikt Mauer, Fabian Peschel, Xiaohui Qu, Eli Stavitski, Claudia Draxl, John Vinson, Deyu Lu
Spectroscopy simulations are a critical tool for the interpretation of experiment, the development of new theoretical understanding, and fast screening of new molecules and materials. Systematically setting up input files for different simulation codes and

Investigating the electronic structure of high explosives with x-ray Raman spectroscopy

November 14, 2022
Author(s)
Oscar Ariel Paredes Mellone, Dimosthenis Sokaras, Trevor Willey, Michael Nielsen, John Vinson
We investigate the sensitivity and potential of a synergistic experiment-theory X-ray Raman spectroscopy (XRS) methodology on revealing and following the static and dynamic electronic structure of high explosive molecular materials. We show that advanced

Near-edge x-ray absorption and emission of cyanates and thiocyanates

September 20, 2022
Author(s)
Karina Bzheumikhova, John Vinson, Yves Kayser, Rainer Unterumsberger, Terrence J. Jach, Burkhard Beckhoff
The comparability and reliability of the analysis of the electronic structure of selected cyanates and thio- cyanates at the nitrogen K edge based on BSE calculations have been investigated in this work. Using high-resolution x-ray spectroscopy with

Advances in the \sc ocean}-3 spectroscopy package

May 18, 2022
Author(s)
John Vinson
The \sc ocean} code for calculating near-edge x-ray spectra using the Bethe-Salpeter equation is briefly reviewed. The code is capable of calculating UV/Vis, near-edge x-ray absorption or non-resonant scattering, and resonant inelastic x-ray scattering

The local structure of sulfur vacancies on the basal plane of monolayer MoS2

April 5, 2022
Author(s)
Angel Garcia-Esparza, Sangwook Park, Abrosham Hadi, John Vinson, Baxter Abraham, Alessandro Gallo, Dennis Nordlund, Taeho Roy Kim, Roberto Alonso-Mori, Jean-Luc Bredas, Xiaolin Zheng, Dimosthenis Sokaras
The nature of the S-vacancy is central to controlling the electronic properties of monolayer MoS2. Understanding the geometric and electronic structures of the S-vacancy on the basal plane of monolayer MoS2 remains elusive. Here, operando S K-edge X-ray

In-situ Stress Measurements During CO Adsorption onto Pt

February 24, 2022
Author(s)
David Raciti, Gery R. Stafford, Kathleen Schwarz, John Vinson
The change in surface stress associated with the adsorption and oxidative stripping of carbon monoxide (CO) on (111)-textured Pt is examined using the wafer curvature method in 0.1 M KHCO3 electrolyte. The curvature of the Pt cantilever electrode was

Elucidating the local atomic and electronic structure of amorphous oxidized superconducting niobium films

December 16, 2021
Author(s)
Thomas Harrelson, Evan Sheridan, Ellis Kennedy, John Vinson, Alpha N'Diaye, M. Altoe, Alex Weber-Bargioni, Adam Schwartzberg, Irfan Siddiqi, D. Ogletree, Mary Scott, Sinead Griffin
Qubits made from superconducting materials are a mature platform for quantum information science application such as quantum computing. However, materials-based losses are now a limiting factor in reaching the coherence times needed for applications. In

Origin of enhanced water oxidation activity in an iridium single atom anchored on NiFe oxyhydroxide catalyst

August 31, 2021
Author(s)
Xueli Zheng, Jing Tang, Allesandro Gallo, Jose A. Garrido Torres, Xiaoyun Yu, Peter Ercius, Haiyan Mao, Emily Been, Constantine J. Athanitis, Sirine C. Fakra, Chengyu Song, Ryan Davis, Jeffrey A. Reimer, John Vinson, Michal Bajdich, Yi Cui
The efficiency of the synthesis of renewable fuels and feedstocks from electrical sources is limited, at present, by the sluggish water oxidation reaction. Single-atom catalysts (SACs) with a controllable coordination environment and exceptional atom

Coulombically-stabilized oxygen hole polarons enable fully reversible oxygen redox

July 1, 2021
Author(s)
Iwnetim I. Abate, Chaitanya D. Pemmaraju, Se-Young Kim, Sami Sainio, Brian Moritz, John Vinson, Michael F. Toney, Wanli Yang, William E. Gent, Thomas P. Devereaux, Linda F. Nazar, William C. Chueh
Stabilizing high-valent redox couples and exotic electronic states necessitates an understanding of the stabilization mechanism. In oxides, whether they are being considered for energy storage or computing, highly oxidized oxide-anion species rehybridize

Database of Ab Initio L-edge X-ray Absorption Near Edge Structure

June 11, 2021
Author(s)
Yiming Chen, Chi Chen, Chen Zheng, Shyam Dwaraknath, Matthew K. Horton, Jordi Cabana, John J. Rehr, John Vinson, Alan K. Dozier, Kristin A. Persson, Shyue P. Ong
The L-edge X-ray Absorption Near Edge Structure (XANES) is widely used in the characterization of transition metal compounds. Here, we report the development of a database of computed L-edge XANES using the multiple scattering theory-based FEFF9 code. The
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