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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

263

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Energy

Working Paper

Full Energy Range Resonant Inelastic X-Ray Scattering of O2 and CO2: Direct Comparison with Oxygen Redox State in Batteries

Zengqing Zhuo, Yi-Sheng Liu, Jinghua Guo, Yi-de Chuang, Feng Pan, Wanli Yang

Version 1 posted 16 December 2019

513

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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

826

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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

468

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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

636

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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

1,576

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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

949

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Theoretical and Computational Chemistry

Working Paper

Accurate Modeling of Bromide and Iodide Hydration with Data-Driven Many-Body Potentials

Alessandro Caruso, Xuanyu Zhu, John L. Fulton, Francesco Paesani

Version 2 posted 20 September 2022

473

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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

414

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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

450

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Refine Search

29 results in X-Ray spectroscopy in Keywords: X-Ray spectroscopy

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

Full Energy Range Resonant Inelastic X-Ray Scattering of O2 and CO2: Direct Comparison with Oxygen Redox State in Batteries

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

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

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

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

Accurate Modeling of Bromide and Iodide Hydration with Data-Driven Many-Body Potentials

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

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

29 results in Keywords: X-Ray spectroscopy