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Physical Chemistry

Working Paper

Resonant Inelastic X-Ray Scattering and Non Resonant X-ray Emission Spectra from Coupled-Cluster (Damped) Response Theory

Rasmus Faber, Sonia Coriani

Version 1 posted 23 October 2018

825

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Theoretical and Computational Chemistry

Working Paper

Cherrypicking Resolvents: A General Strategy for Convergent Coupled-Cluster Damped Response Calculations of Core-Level Spectra

Kaushik Nanda, Anna Krylov

Version 1 posted 06 July 2020

252

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Theoretical and Computational Chemistry

Working Paper

How to Stay out of Trouble in RIXS Calculations Within Equation-of-Motion Coupled-Cluster Damped Response Theory? Safe Hitchhiking in the Excitation Manifold by Means of Core-Valence Separation

Kaushik Nanda, Marta L. Vidal, Rasmus Faber, Sonia Coriani, Anna Krylov

Version 2 posted 11 September 2019

721

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Physical Chemistry

Working Paper

Solvation and Speciation of Cobalt(II). A Theoretical X-Ray Absorption and RIXS Study

Basmah H. Allehyani, Walid I. Hassan, Saadullah Aziz, Rifaat H. Hilal, Oliver Kühn, Sergey I. Bokarev

Version 2 posted 21 January 2020

811

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Inorganic Chemistry

Working Paper

Determination of Uranium Central-Field Covalency with 3d4f Resonant Inelastic X-ray Scattering

Timothy Burrow, Nathan Alcock, Myron Huzan, Maja Dunstan, John Seed, Blanka Detlefs, Pieter Glatzel, Myrtille Hunault, Jesper Bendix, Kasper Pedersen, Michael Baker

Version 1 posted 25 June 2024

163

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Energy

Working Paper

‘Oxygen bound to magnesium’ as high voltage redox center causes sloping of the potential profile in Mg-doped layered oxides for Na-ion batteries

Yongchun Li, Konstantin Köster, Katherine Mazzio, Yanan Sun, Annica Freytag, Deniz Wong, Christian Schulz, Götz Schuck, Volodymyr Baran, Alba Mendez, Marcin Zając, Payam Kaghazchi, Philipp Adelhelm

Version 1 posted 25 June 2024

204

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Materials Chemistry

Working Paper

Competing mechanisms determine oxygen redox in doped Ni-Mn based layered oxides for Na-ion batteries

Yongchun Li, Katherine Mazzio, Najma Yaqoob, Yanan Sun, Annica Freytag, Deniz Wong, Christian Schulz, Volodymyr Baran, Alba San Jose Mendez, Götz Schuck, Marcin Zając, Payam Kaghazchi, Philipp Adelhelm

Version 1 posted 25 September 2023

274

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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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Materials Science

Working Paper

Molecular O2 Dimers and Lattice Instability in a Perovskite Electrocatalyst

Jan Bosse, Jian Gu, Jaewon Choi, Vladimir Roddatis, Yong-Bin Zhuang, Nagaarjhuna A. Kani, Anna Hartl, Mirian Garcia-Fernandez, Ke-Jin Zhou, Alessandro Nicolaou, Thomas Lippert, Jun Cheng, Andrew Akbashev

Version 2 posted 17 January 2024

792

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Theoretical and Computational Chemistry

Working Paper

A Simple Molecular Orbital Picture of RIXS Distilled from Many-Body Damped Response Theory

Kaushik Nanda, Anna I. Krylov

Version 1 posted 10 April 2020

329

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13 results in RIXS in Keywords: RIXS

Resonant Inelastic X-Ray Scattering and Non Resonant X-ray Emission Spectra from Coupled-Cluster (Damped) Response Theory

Cherrypicking Resolvents: A General Strategy for Convergent Coupled-Cluster Damped Response Calculations of Core-Level Spectra

How to Stay out of Trouble in RIXS Calculations Within Equation-of-Motion Coupled-Cluster Damped Response Theory? Safe Hitchhiking in the Excitation Manifold by Means of Core-Valence Separation

Solvation and Speciation of Cobalt(II). A Theoretical X-Ray Absorption and RIXS Study

Determination of Uranium Central-Field Covalency with 3d4f Resonant Inelastic X-ray Scattering

‘Oxygen bound to magnesium’ as high voltage redox center causes sloping of the potential profile in Mg-doped layered oxides for Na-ion batteries

Competing mechanisms determine oxygen redox in doped Ni-Mn based layered oxides for Na-ion batteries

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

Molecular O2 Dimers and Lattice Instability in a Perovskite Electrocatalyst

A Simple Molecular Orbital Picture of RIXS Distilled from Many-Body Damped Response Theory

13 results in Keywords: RIXS