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Inorganic Chemistry

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X-ray absorption

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4 results in Keywords: X-ray absorption

Inorganic Chemistry

Redox Tuning of Metals with High Coordination Numbers: Quantifying Systematic Charge Density Effects of Co-encapsulated Cations

Julie Leseberg, Thaige Gompa, Emily Mikeska, Allen Oliver, Victor Day, Henry La Pierre, James Blakemore

Version 1 posted 25 November 2024

111

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Theoretical and Computational Chemistry

Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Accurate X-ray Absorption Spectroscopy

Woojin Park, Marc Alías-Rodríguez, Daeheum Cho, Seunghoon Lee, Miquel Huix-Rotllant, Cheol Ho Choi

Version 1 posted 17 June 2022

293

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1

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Theoretical and Computational Chemistry

Solvent Effects and pH Dependence of the X-ray Absorption Spectra of Proline from Electrostatic Embedding Quantum Mechanics/Molecular Mechanics and Mixed-Reference Spin-Flip Time-Dependent Density-Functional Theory

Marc ALÍAS RODRÍGUEZ, Simone Bonfrate, Woojin Park, Nicolas Ferré, Cheol Ho Choi, Miquel Huix-Rotllant

Version 2 posted 19 September 2023

576

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Theoretical and Computational Chemistry

Predicting the X-ray Absorbtion Spectrum of Ozone with Single Configuration State Functions

Diptarka Hait, Todd J. Martínez

Version 1 posted 19 September 2023

315

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