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Inorganic Chemistry

Working Paper

Revisiting the Dependence of Cu K-Edge X-Ray Absorption Spectra on Oxidation State and Coordination Environment

Julian Rudolph, Christoph R. Jacob

Version 2 posted 03 July 2018

1,493

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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

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

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

201

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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

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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Theoretical and Computational Chemistry

Working Paper

Accurate, Affordable, and Generalisable Machine Learning Simulations of Transition Metal X-ray Absorption Spectra using the XANESNET Deep Neural Network

Conor Rankine, Thomas Penfold

Version 1 posted 03 February 2022

362

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Materials Science

Working Paper

Photoelectrocatalytic conversion of CO2 by transition metal functionalized diamond nanoparticles under solar illumination

Benjamin Kiendl, Adam Day, Sneha Choudhury, Franziska Buchner, Kaan Atak, Arsene Chemin, Christoph Merschjann, Emina Hadzifejzovic, Tim Claridge, Karin Larsson, Amelie Venerosy, Mailis Lounasvuori, Natalia Zabarska, Boyan Iliev, Thomas Schubert, Hugues Girard, Jean-Charles Arnault, Tristan Petit, John Foord, Anke Krueger

Version 1 posted 29 December 2022

367

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

Revisiting the Dependence of Cu K-Edge X-Ray Absorption Spectra on Oxidation State and Coordination Environment

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

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

Solvent dynamics of aqueous halides before and after photoionization

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

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

Accurate, Affordable, and Generalisable Machine Learning Simulations of Transition Metal X-ray Absorption Spectra using the XANESNET Deep Neural Network

Photoelectrocatalytic conversion of CO2 by transition metal functionalized diamond nanoparticles under solar illumination

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

High-entropy oxides in the mullite-type structure

26 results in Keywords: X-ray spectroscopy