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Theoretical and Computational Chemistry

Working Paper

Fractional-Electron and Transition-Potential Methods for Core-to-Valence Excitation Energies Using Density Functional Theory

Subrata Jana, John Herbert

Version 2 posted 21 February 2023

348

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Catalysis

Working Paper

Proton-exchange membrane fuel cell design for in-situ depth-sensitive X-ray absorption spectroscopy

Michal Ronovský, Mila Myllymaki, Yves Watier, Pieter Glatzel, Peter Strasser, Alex Martinez Bonastre, Jakub Drnec

Version 1 posted 15 September 2023

372

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Materials Science

Working Paper

Probing the stability of Ni2P nanoparticle electrocatalysts via operando benchtop X-ray absorption spectroscopy

Ricardo Rivera-Maldonado, Anthony Gironda, Abraham Varughese, Ding-Yuan Kuo, Hao Nguyen, Dawson Dean-Hill, Jared Abramson, Gerald Seidler, Brandi Cossairt

Version 1 posted 21 October 2024

73

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Catalysis

Working Paper

The role of Manganese in CoMnOx Catalysts for Selective Fischer-Tropsch Synthesis

HAO CHEN, Zan Lian, Xiao Zhao, Jiawei Wan, Priscilla F. Pieters, Judit Oliver Meseguer, Ji Yang, Elzbieta Pach, Sophie Carenco, Laureline Treps, Nikos Liakakos, Yu Shan, Maria Virginia Altoe, Ed Wong, Zengqing Zhuo, Feipeng Yang, Ji Su, Jinghua Guo, Monika Blum, Lapidus Saul H, Hunt Adrian, Waluyo Iradwikanari, Ogasawara Hirohito, Haimei Zheng, Peidong Yang, Alexis T. BELL, Nuria López, Miquel Salmeron

Version 1 posted 07 November 2023

375

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Inorganic Chemistry

Working Paper

Palladium K-edge XAS studies on Controlled Ligand Systems

Liviu Mirica, Luke Westawker, Julia R. Khusnutdinova, Rachel Wallick

Version 1 posted 27 September 2023

229

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Energy

Working Paper

Metal–Ligand Redox in Layered Oxide Cathodes for Li-ion Batteries

Matthew J. W. Ogley, Ashok S. Menon, Gaurav Pandey, Galo J. Páez Fajardo, Beth J. Johnston, Innes McClelland, Veronika Majherova, Steven Huband, Debashis Tripathy, Israel Temprano, Stefano Agrestini, Veronica Celorrio, Gabriel E. Pérez, Samuel G. Booth, Clare P. Grey, Serena A. Cussen, Louis F. J. Piper

Version 1 posted 18 March 2024

922

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4

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Theoretical and Computational Chemistry

Working Paper

Random Forest Machine Learning Models for Interpretable X-Ray Absorption Near-Edge Structure Spectrum-Property Relationships

Steven Torrisi, Matthew Carbone, Brian Rohr, Joseph H. Montoya, Yang Ha, Junko Yano, Santosh Suram, Linda Hung

Version 1 posted 20 February 2020

753

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Biological and Medicinal Chemistry

Working Paper

Active site assembly of [NiFe]-hydrogenase scrutinized on the basis of purified maturation intermediates

Giorgio Caserta, Sven Hartmann, Casey van Stappen, Chara Karafoulidi Retsou, Christian Lorent, Stefan Yelin, Matthias Keck, Janna Schoknecht, Ilya Sergueev, Yoshitaka Yoda, Peter Hildebrandt, Christian Limberg, Serena DeBeer, Ingo Zebger, Stefan Frielingsdorf, Oliver Lenz

Version 1 posted 02 June 2022

456

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Catalysis

Working Paper

Active states during the reduction of CO2 by an MoS2 electrocatalyst

Khagesh Kumar, Sasawat Jamnuch, Leily Majidi, Saurabh Misal, Alireza Ahmadiparidari, Michael Dato, George Sterbinsky, Tianpin Wu, Amin Salehi-Khojin, Tod Pascal, Jordi Cabana

Version 1 posted 04 May 2022

392

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Catalysis

Working Paper

Structural insight into an atomic layer deposition (ALD) grown Al2O3 layer on Ni/SiO2: impact on catalytic activity and stability in dry reforming of methane

Kim Sungmin, Armutlulu Andac, Wei-Chih Liao, Davood Hosseini, Dragos Stoian, Zixuan Chen, Paula Abdala, Christophe Copéret, Christoph Rüdiger Müller

Version 1 posted 28 June 2021

421

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18 results in XAS in Keywords: XAS

Fractional-Electron and Transition-Potential Methods for Core-to-Valence Excitation Energies Using Density Functional Theory

Proton-exchange membrane fuel cell design for in-situ depth-sensitive X-ray absorption spectroscopy

Probing the stability of Ni2P nanoparticle electrocatalysts via operando benchtop X-ray absorption spectroscopy

The role of Manganese in CoMnOx Catalysts for Selective Fischer-Tropsch Synthesis

Palladium K-edge XAS studies on Controlled Ligand Systems

Metal–Ligand Redox in Layered Oxide Cathodes for Li-ion Batteries

Random Forest Machine Learning Models for Interpretable X-Ray Absorption Near-Edge Structure Spectrum-Property Relationships

Active site assembly of [NiFe]-hydrogenase scrutinized on the basis of purified maturation intermediates

Active states during the reduction of CO2 by an MoS2 electrocatalyst

Structural insight into an atomic layer deposition (ALD) grown Al2O3 layer on Ni/SiO2: impact on catalytic activity and stability in dry reforming of methane

18 results in Keywords: XAS