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Theoretical and Computational Chemistry

Working Paper

Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States

Katherine J. Oosterbaan, Alec F. White, Diptarka Hait, Martin Head-Gordon

Version 1 posted 13 December 2019

444

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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

416

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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

737

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Energy

Working Paper

Lithium intercalation mechanisms and critical role of multi-doping in LiFexMn2-x-yTiyO4 as high-capacity cathode material for Lithium-ion batteries

Daniele Callegari, Martina Fracchia, Mauro Coduri, Paolo Ghigna, Luca Braglia, Umberto Anselmi Tamburini, eliana quartarone

Version 1 posted 02 February 2022

350

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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

292

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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

335

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Analytical Chemistry

Working Paper

Activity of metal-fluorine states upon delithiation of disordered rocksalt oxyfluorides.

Indrani Roy, Khagesh Kumar, Haifeng Li, John william Freeland, Fanny rodolakis, Jordi Cabana

Version 1 posted 30 May 2022

324

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Physical Chemistry

Working Paper

On the Choice of Reference Orbitals for Linear-Response Calculations of Solution-Phase K-Edge X-Ray Absorption Spectra

Kevin Carter-Fenk, Martin Head-Gordon

Version 1 posted 02 September 2022

189

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1

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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

140

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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

285

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17 results in XAS in Keywords: XAS

Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States

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

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

Lithium intercalation mechanisms and critical role of multi-doping in LiFexMn2-x-yTiyO4 as high-capacity cathode material for Lithium-ion batteries

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

Activity of metal-fluorine states upon delithiation of disordered rocksalt oxyfluorides.

On the Choice of Reference Orbitals for Linear-Response Calculations of Solution-Phase K-Edge X-Ray Absorption Spectra

Palladium K-edge XAS studies on Controlled Ligand Systems

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

17 results in Keywords: XAS