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Molecular dynamics simulations of apocupredoxins: insights into the formation and stabilization of copper sites under entatic control

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Implementing Multi-Electron Transfer Strategies in Uranium Chemistry

Dieuwertje Katelijn Modder

In the last decades, the activation of small molecules has attracted increasing attention for their use as cheap and abundant feedstock. Low-oxidation state uranium complexes have displayed high reactivity towards small molecules thanks to their unique pro ...

EPFL2023

Deuterated TEKPol Biradicals and the Spin-Diffusion Barrier in MAS DNP

David Lyndon Emsley, Dominik Józef Kubicki, Yu Rao, Amrit Venkatesh, Federico De Biasi

The sensitivity of NMR spectroscopy is considerably enhanced by dynamic nuclear polarization (DNP). In DNP polarization is transferred from unpaired electrons of a polarizing agent to nearby proton spins. In solids, this transfer is followed by the transpo ...

Wiley-VCH Verlag GmbH2023

Using Complex Hydrides for Hydrogen Storage and Direct Borohydride Fuel Cells for Electricity Production

Youngdon Ko

Hydrogen storage and utilization are the technologies to achieve carbon-neutral energy systems with renewable energy sources. Among the various materials that have been investigated, complex hydrides are a material exhibiting high gravimetric hydrogen dens ...

EPFL2023

Five-Membered Rings Create Off-Zero Modes in Nanographene

Oleg Yazyev, Kristians Cernevics

The low-energy electronic structure of nanographenes can be tuned through zero-energy pi-electron states, typically referred to as zero-modes. Customizable electronic and magnetic structures have been engineered by coupling zero-modes through exchange and ...

Amer Chemical Soc2023

Solar reduction of carbon dioxide on copper-tin electrocatalysts with energy conversion efficiency near 20%

Michael Graetzel, Shaik Mohammed Zakeeruddin, Yuhang Liu, Dan Ren, Jing Gao, Jun Li, Meng Xia

Solar-driven carbon dioxide reduction has witnessed a renaissance in the past decades, but the system suffers from low reaction rates. Here the authors develop a copper/tin-oxide electrocatalyst, achieving a new benchmark solar-to-CO energy conversion effi ...

Nature Portfolio2022

Proteome adaptations of the organohalide-respiring Desulfitobacterium hafniense strain DCB-2 to various energy metabolisms

Christof Holliger, Julien Maillard, Romain Hamelin, Florence Armand, Mathilde Stéphanie Willemin

IntroductionDesulfitobacterium hafniense was isolated for its ability to use organohalogens as terminal electron acceptors via organohalide respiration (OHR). In contrast to obligate OHR bacteria, Desulfitobacterium spp. show a highly versatile energy meta ...

Frontiers Media SA2023

Active sites on copper-based catalysts for electrochemical CO2 reduction selectively to C2+ products

Jie Zhang

Electrochemical CO2 reduction (eCO2RR) towards value-added chemicals, powered by renewable electricity, is a promising technology for storing the intermittent renewable energy in the form of chemical bonds. Among the various products of eCO2RR, multi-carbo ...

EPFL2022

Dynamic nuclear polarisation of 1H in Gd-doped In(OH)3

David Lyndon Emsley, Michael Allan Hope, Amrit Venkatesh, Yuxuan Zhang

Dynamic nuclear polarisation (DNP) of solids doped with high-spin metal ions, such as Gd3+, is a useful strategy to enhance the nuclear magnetic resonance (NMR) sensitivity for these samples. Spin diffusion can relay polarisation throughout a sample, which ...

Academic Press Inc - Elsevier Science2023

Copper Complexes with Diazoolefin Ligands and their Photochemical Conversion into Alkenylidene Complexes

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Paul Varava, Bastiaan Kooij

Homometallic copper complexes with alkenylidene ligands are discussed as intermediates in catalysis but the isolation of such complexes has remained elusive. Herein, we report the structural characterization of copper complexes with bridging and terminal a ...

Wiley-VCH Verlag GmbH2023

Computational Studies of the Proton-Coupled Metal Ion Transport in the SLC11/NRAMP Family of Transporters

Maria Letizia Merlini

In the last years, it has been demonstrated a link between the overload of metal ions inside nervous system cells and the onset of severe neurodegenerative diseases. This prompted the investigation of the structural and functional properties of transporter ...

EPFL2022

Electro- and photochemical H-2 generation by Co(ii) polypyridyl-based catalysts bearing ortho-substituted pyridines

Rosario Scopelliti, Euro Solari, Albert Ruggi

Cobalt(II) complexes featuring hexadentate amino-pyridyl ligands have been recently discovered as highly active catalysts for the Hydrogen Evolution Reaction (HER), whose high performance arises from the possibility of assisting proton transfer processes v ...

ROYAL SOC CHEMISTRY2023

Revisiting the Impact of Morphology and Oxidation State of Cu on CO2 Reduction Using Electrochemical Flow Cell

Michael Graetzel, Shaik Mohammed Zakeeruddin, Dan Ren, Jing Gao

Electroreduction of carbon dioxide (CO2) in a flow electrolyzer represents a promising carbon-neutral technology with efficient production of valuable chemicals. In this work, the catalytic performance of polycrystalline copper (Cu), Cu2O-derived copper (O ...

AMER CHEMICAL SOC2022

The Mononuclear Metal-Binding Site of Mo-Nitrogenase Is Not Required for Activity

Wenyu Gu

The biological N-2-fixation process is catalyzed exclusively by metallocofactor-containing nitrogenases. Structural and spectroscopic studies highlighted the presence of an additional mononuclear metal-binding (MMB) site, which can coordinate Fe in additio ...

Amer Chemical Soc2023

Supramolecular Modifications of Semicrystalline Polymers

Michael Alan Giffin

Supramolecular interactions play an important role in defining the structure and the resulting mechanical properties of materials. For instance, interchain hydrogen-bonding in PAs gives them superior strength and stiffness in engineering materials, while t ...

EPFL2023

Electromechanical investigations and quench experiments on sub-size HTS cables for high field EU-DEMO Central Solenoid

Ortensia Dicuonzo

The aim of this thesis is to investigate the mechanical and thermal behaviour of HTS coated conductor cables for EUROfusion DEMO magnets. One of the issue in large HTS magnets is the safety against a quench. A quench is a sudden thermal runway in which the ...

EPFL2022