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4 results in Authors: David Trummer

Theoretical and Computational Chemistry

Assigning 1H Chemical Shifts in Paramagnetic Mono and Bimetallic Surface Sites using DFT: a Case Study on the Union Carbide Polymerization Catalyst

Anna Giorgia Nobile, David Trummer, Zachariah J. Berkson, Michael Wörle, Christophe Copéret, Pierre-Adrien Payard

Version 1 posted 09 December 2022

166

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Inorganic Chemistry

Active Sites in Cr(III)-based Ethylene Polymerization Catalysts from Machine Learning-Supported XAS and EPR Spectroscopy

Anton Ashuiev, Anna Giorgia Nobile, David Trummer, Daniel Klose, Sergey Guda, Olga V. Safonova, Christophe Copéret, Alexander Guda, Gunnar Jeschke

Version 1 posted 08 September 2023

188

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Fingerprint Analysis of X-Ray Absorption Spectra of Catalysts: From Linear Combination Fit to Machine-Learning Trained on Multielement Experimental Library

Bogdan Protsenko, Yuya Kakiuchi, Sergey Guda, David Trummer, Anna Zabilska, Svetlana Shapovalova, Alexander Soldatov, Olga Safonova, Christophe Coperet, Alexander Guda

Version 2 posted 01 October 2024

148

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Union Carbide Polymerization Catalysts: from Uncovering Active Site Structures to Designing Molecularly-Defined Analogs

David Trummer, Anna Nobile, Pierre-Adrien Payard, Anton Ashuiev, Yuya Kakiuchi, Daniel Klose, Gunnar Jeschke, Christophe Copéret

Version 2 posted 21 July 2022

563

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