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Theoretical and Computational Chemistry

Working Paper

The temperature dependence of Mössbauer quadrupole splitting values: a quantum chemical analysis

Niklas von Rhein, Vera Krewald

Version 1 posted 26 September 2024

90

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Catalysis

Working Paper

Identification of the catalytically dominant iron environment in iron- and nitrogen-doped carbon catalysts for the oxygen reduction reaction

Lingmei Ni, Charlotte Gallenkamp, Stephan Wagner, Eckhard Bill, Vera Krewald, Ulrike I. Kramm

Version 1 posted 10 May 2022

443

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Catalysis

Working Paper

Substituent effects in iron porphyrin catalysts for the hydrogen evolution reaction

Nils Heppe, Charlotte Gallenkamp, Stephen Paul, Nicole Segura-Salas, Niklas von Rhein, Bernhard Kaiser, Wolfram Jaegermann, Atefeh Jafari, Ilya Sergeev, Vera Krewald, Ulrike I. Kramm

Version 1 posted 30 June 2022

303

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Catalysis

Working Paper

Substrate Conformation Masquerades Two different Oxidants in Aromatic C-H and C-F bond activation by Heme-dependent Tyrosine Hydroxylase

Warispreet Singh, Sonia F Santos, Shalini Yadav, Gary Black, Vera Krewald, Kshatresh Dubey

Version 1 posted 17 August 2022

255

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Catalysis

Working Paper

Applying Nuclear Forward Scattering as in situ and operando Tool for the Characterization of FeN4 moieties in the hydrogen evolution reaction

Nils Heppe, Charlotte Gallenkamp, Rifael Snitkoff-Sol, Stephen Paul, Nicole Segura-Salas, Dominik Moritz, Bernd Kaiser, Wolfram Jaegermann, Vasily Potapkin, Atefeh Jafari, Volker Schünemann, Olaf Leupold, Lior Elbaz, Vera Krewald, Ulrike Kramm

Version 1 posted 11 October 2023

211

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Inorganic Chemistry

Working Paper

Identifying the Marcus dimension of electron transfer from ab initio calculations

Adam Šrut, Benjamin J. Lear, Vera Krewald

Version 2 posted 05 December 2022

406

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1

Citations

Inorganic Chemistry

Working Paper

Symmetric electron transfer coordinates are intrinsic to bridged systems: an ab initio treatment of the Creutz--Taube ion

Adam Šrut, Benjamin Lear, Vera Krewald

Version 1 posted 06 March 2024

185

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7 results in Vera Krewald in Authors: Vera Krewald

The temperature dependence of Mössbauer quadrupole splitting values: a quantum chemical analysis

Identification of the catalytically dominant iron environment in iron- and nitrogen-doped carbon catalysts for the oxygen reduction reaction

Substituent effects in iron porphyrin catalysts for the hydrogen evolution reaction

Substrate Conformation Masquerades Two different Oxidants in Aromatic C-H and C-F bond activation by Heme-dependent Tyrosine Hydroxylase

Applying Nuclear Forward Scattering as in situ and operando Tool for the Characterization of FeN4 moieties in the hydrogen evolution reaction

Identifying the Marcus dimension of electron transfer from ab initio calculations

Symmetric electron transfer coordinates are intrinsic to bridged systems: an ab initio treatment of the Creutz--Taube ion

7 results in Authors: Vera Krewald