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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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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

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

1,553

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Theoretical and Computational Chemistry

Working Paper

Probing Chirality across the Electromagnetic Spectrum with the Full Semi-classical Light--Matter Interaction

Martin van Horn, Trond Saue, Nanna List

Version 2 posted 27 October 2021

330

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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

460

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Theoretical and Computational Chemistry

Working Paper

Core-hole delocalization for modeling X-ray spectroscopies: A cautionary tale

Iulia Brumboiu, Thomas Fransson

Version 2 posted 13 May 2022

327

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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

945

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Physical Chemistry

Working Paper

Origin of potential and pH dependence of electrocatalytic rates

Si Liu, Luca D'Amario, Subhasis Shit, Stefan Mebs, Holger Dau

Version 1 posted 05 April 2024

409

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Materials Science

Working Paper

A Structure and Magnetism Study of {MnII3MnIVLnIII3} Coordination Complexes with Ln = Dy, Yb

Victoria Mazalova, Tatiana Asanova, Igor Asanov, Petra Fromme

Version 1 posted 24 August 2023

138

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Materials Science

Working Paper

Understanding the effects of transition metal intercalation on electronic and electrochemical properties of Ti3C2Tx MXene

Shianlin Wee, Xiliang Lian, Evgeniya Vorobyeva, Akhil Tayal, Vladimir Roddatis, Fabio La Mattina, Dario Gomez Vazquez, Netanel Shpigel, Mathieu Salanne, Maria R. Lukatskaya

Version 1 posted 14 August 2023

564

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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

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

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

Probing Chirality across the Electromagnetic Spectrum with the Full Semi-classical Light--Matter Interaction

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

Core-hole delocalization for modeling X-ray spectroscopies: A cautionary tale

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

Origin of potential and pH dependence of electrocatalytic rates

A Structure and Magnetism Study of {MnII3MnIVLnIII3} Coordination Complexes with Ln = Dy, Yb

Understanding the effects of transition metal intercalation on electronic and electrochemical properties of Ti3C2Tx MXene

29 results in Keywords: X-Ray Spectroscopy