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Theoretical and Computational Chemistry

Working Paper

Molecular-Orbital Framework of Two-Electron Processes: Application to Auger and Intermolecular Coulomb Decay.

Nayanthara Karippara Jayadev, Wojciech Skomorowski, Anna. I. Krylov

Version 1 posted 18 July 2023

215

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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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Theoretical and Computational Chemistry

Working Paper

A DFT/MRCI Hamiltonian Parameterized Using Only Ab Initio Data: II. Core-Excited States

Teagan Costain, Jibrael Rolston, Simon Neville, Michael Schuurman

Version 1 posted 10 July 2024

129

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Inorganic Chemistry

Working Paper

Introducing SpectraFit: An Open-Source Tool for Interactive Spectral Analysis.

Anselm W. Hahn, Joseph Zsombor-Pindera, Pierre Kennepohl, Serena DeBeer

Version 1 posted 12 October 2023

504

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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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Organometallic Chemistry

Working Paper

X-ray Spectroscopy Characterization of Electronic Structure and Metal-Metal Bonding in Dicobalt Complexes

Arun Asundi, Roel Bienenmann, Daniel Broere, Ritimukta Sarangi

Version 1 posted 28 August 2024

161

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Organometallic Chemistry

Working Paper

Photochemical Formation and Electronic Structure of an Alkane 𝜎-Complex from Time-Resolved Optical and X-ray Absorption Spectroscopy

Raphael Jay, Michael R. Coates, Huan Zhao, Marc-Oliver Winghart, Peng Han, Ru-Pan Wang, Jessica Harich, Ambar Banerjee, Hampus Wikmark, Mattis Fondell, Erik T. J. Nibbering, Michael Odelius, Nils Huse, Philippe Wernet

Version 1 posted 09 February 2024

294

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Theoretical and Computational Chemistry

Working Paper

Exploring the Influence of Approximations for Simulating Valence Excited X-ray Spectra

Thomas Penfold, Basile Curchod

Version 2 posted 01 November 2024

187

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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

235

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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

452

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

Molecular-Orbital Framework of Two-Electron Processes: Application to Auger and Intermolecular Coulomb Decay.

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

A DFT/MRCI Hamiltonian Parameterized Using Only Ab Initio Data: II. Core-Excited States

Introducing SpectraFit: An Open-Source Tool for Interactive Spectral Analysis.

Origin of potential and pH dependence of electrocatalytic rates

X-ray Spectroscopy Characterization of Electronic Structure and Metal-Metal Bonding in Dicobalt Complexes

Photochemical Formation and Electronic Structure of an Alkane 𝜎-Complex from Time-Resolved Optical and X-ray Absorption Spectroscopy

Exploring the Influence of Approximations for Simulating Valence Excited X-ray Spectra

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

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

29 results in Keywords: X-Ray spectroscopy