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Solvent dynamics of aqueous halides before and after photoionization

Marco Reidelbach, Michaela Schneeberger, Martin Sebastian Zöllner, Mei Bai, Katharina Kubicek, Henning Kirchberg, Christian Bressler, Michael Thorwart, Carmen Herrmann

Version 1 posted 15 November 2022

202

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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

756

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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

240

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Physical Chemistry

Working Paper

Many-Body Effects Determine the Local Hydration Structure of Cs+ in Solution

Debbie Zhuang, Marc Riera, Gregory K. Schenter, John Fulton, Paesani Lab

Version 1 posted 26 December 2018

607

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Physical Chemistry

Working Paper

X-ray Absorption Spectral Signature of Quantum Nuclei in Liquid Water

Zhaoru Sun, Lixin Zheng, Mohan Chen, Michael L. Klein, Paesani Lab, Xifan Wu

Version 1 posted 10 May 2018

934

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Physical Chemistry

Working Paper

Simulating fluorine K-edge resonant inelastic X-ray scattering of sulfur hexafluoride and the effect of dissociative dynamics

Ambar Banerjee, Vinícius Vaz da Cruz, Victor Ekholm, Conny Såthe, Jan-Erik Rubensson, Nina Ignatova, Faris Gel’mukhanov, Michael Odelius

Version 1 posted 21 April 2023

194

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Theoretical and Computational Chemistry

Working Paper

Multi-Reference Approach to Normal and Resonant Auger Spectra Based on the One-Center Approximation

Bruno N. C. Tenorio, Torben Arne Voss, Sergey I. Bokarev, Piero Decleva, Sonia Coriani

Version 1 posted 15 March 2022

198

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Theoretical and Computational Chemistry

Working Paper

Using core-hole reference states for calculating X-ray photoelectron and emission spectra

Andreas Dreuw, Thomas Fransson

Version 2 posted 03 March 2022

237

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Materials Chemistry

Working Paper

High-entropy oxides in the mullite-type structure

Andrea Kirsch, Espen D. Bøjesen, Niels Lefeld, Rasmus Larsen, Jette K. Mathiesen, Susanne L. Skjærvø, Rebecca K. Pittkowski, Denis Sheptyakov, Kirsten M. Ø. Jensen

Version 1 posted 20 December 2022

268

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Theoretical and Computational Chemistry

Working Paper

Hydration Structure of Na+ and K+ Ions in Solution Predicted by Data-Driven Many-Body Potentials

Debbie Zhuang, Marc Riera, Ruihan Zhou, Alexander Deary, Francesco Paesani

Version 2 posted 28 October 2022

380

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26 results in x-ray spectroscopy in Keywords: x-ray spectroscopy

Solvent dynamics of aqueous halides before and after photoionization

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

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

Many-Body Effects Determine the Local Hydration Structure of Cs+ in Solution

X-ray Absorption Spectral Signature of Quantum Nuclei in Liquid Water

Simulating fluorine K-edge resonant inelastic X-ray scattering of sulfur hexafluoride and the effect of dissociative dynamics

Multi-Reference Approach to Normal and Resonant Auger Spectra Based on the One-Center Approximation

Using core-hole reference states for calculating X-ray photoelectron and emission spectra

High-entropy oxides in the mullite-type structure

Hydration Structure of Na+ and K+ Ions in Solution Predicted by Data-Driven Many-Body Potentials

26 results in Keywords: x-ray spectroscopy