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Theoretical and Computational Chemistry

Working Paper

A new parameterization of the DFT/CIS method with applications to core-level spectroscopy

Aniket Mandal, Eric Berquist, John Herbert

Version 1 posted 27 May 2024

255

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Theoretical and Computational Chemistry

Working Paper

Time-dependent density functional theory for x-ray absorption spectra: Comparing the real-time approach to linear response

John Herbert, Ying Zhu, Bushra Alam, Avik Ojha

Version 2 posted 19 June 2023

929

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Theoretical and Computational Chemistry

Working Paper

Fractional-Electron and Transition-Potential Methods for Core-to-Valence Excitation Energies Using Density Functional Theory

Subrata Jana, John Herbert

Version 2 posted 21 February 2023

365

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Inorganic Chemistry

Working Paper

Short-Range Ordering in Battery Electrode, the ‘Cation-Disordered’ Rocksalt Li1.25Nb0.25Mn0.5O2

Michael Jones, Philip J. Reeves, Ieuan D. Seymour, Matthew J. Cliffe, Siân E. Dutton, Clare P. Grey

Version 1 posted 04 June 2019

670

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Catalysis

Working Paper

Versatile high energy X-ray transparent electrolysis cell for operando measurements

Asger Moss, Joel Hätinen, Peter Kúš, Sahil Garg, Marta Mirolo, Ib Chorkendorff, Brian Seger, Jakub Drnec

Version 2 posted 19 October 2022

790

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Materials Science

Working Paper

Structure and Surface Passivation of Ultrathin Cesium Lead-Halide Nanoplatelets Revealed by Multilayer Diffraction

Stefano Toso, Dmitry Baranov, Cinzia Giannini, Liberato Manna

Version 1 posted 06 September 2021

638

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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

860

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Organic Chemistry

Working Paper

Photoswitching neutral homoaromatic hydrocarbons

Trung Tran Ngoc, Niklas Grabicki, Elisabeth Irran, Oliver Dumele, Teichert Johannes

Version 1 posted 16 February 2022

1,314

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3

Citations

Catalysis

Working Paper

Photolytic Activation of Ni(II)X2(dtbbpy) Explains How Ni-Mediated Cross Coupling Begins

Max Kudisch, Reagan Hooper, Lakshmy Valloli, Justin Earley, Anna Zieleniewska, Jin Yu, Stephen DiLuzio, Hannah Sayre, Xiaoyi Zhang, Matthew Bird, Amy Cordones-Hahn, Garry Rumbles, Obadiah Reid

Version 3 posted 23 September 2024

1,721

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Physical Chemistry

Working Paper

Core-Ionization Spectrum of Liquid Water

Sourav Dey, Sarai Folkestad, Alexander Paul, Henrik Koch, Anna Krylov

Version 1 posted 31 May 2023

391

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1

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14 results in x-ray in Keywords: x-ray

A new parameterization of the DFT/CIS method with applications to core-level spectroscopy

Time-dependent density functional theory for x-ray absorption spectra: Comparing the real-time approach to linear response

Fractional-Electron and Transition-Potential Methods for Core-to-Valence Excitation Energies Using Density Functional Theory

Short-Range Ordering in Battery Electrode, the ‘Cation-Disordered’ Rocksalt Li1.25Nb0.25Mn0.5O2

Versatile high energy X-ray transparent electrolysis cell for operando measurements

Structure and Surface Passivation of Ultrathin Cesium Lead-Halide Nanoplatelets Revealed by Multilayer Diffraction

Molecular O2 Dimers and Lattice Instability in a Perovskite Electrocatalyst

Photoswitching neutral homoaromatic hydrocarbons

Photolytic Activation of Ni(II)X2(dtbbpy) Explains How Ni-Mediated Cross Coupling Begins

Core-Ionization Spectrum of Liquid Water

14 results in Keywords: x-ray