Publications associées à Molecular Complex of Tb in the +4 Oxidation State

Speciation of Lanthanide Metal Ion Dopants in Microcrystalline All-Inorganic Halide Perovskite CsPbCl3

Amita Ummadisingu, Dominik Józef Kubicki, David Lyndon Emsley, Albert Hofstetter, Daniel Prochowicz

Lanthanides are versatile modulators of optoelectronic properties owing to their narrow optical emission spectra across the visible and near-infrared range. Their use in metal halide perovskites (MHPs) has recently gained prominence, although their fate in ...

Amer Chemical Soc2024

Molecular imine cages with π-basic Au3(pyrazolate) faces

Kay Severin, Rosario Scopelliti, Farzaneh Fadaei Tirani, Noga Eren

One tetrahedral and two trigonal prismatic cages with π-basic Au3(pyrazolate)3 faces were obtained by connection of pre-formed gold complexes via dynamic covalent imine chemistry. The parallel arrangement of the Au3(pyrazolate)3 complexes in the prismatic ...

2024

Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features

Luciano Andres Abriata

Cupredoxins are widely occurring copper-binding proteins with a typical Greek-key beta barrel fold. They are generally described as electron carriers that rely on a T1 copper centre coordinated by four ligands provided by the folded polypeptide. The discov ...

Royal Soc Chemistry2024

Realization of Organocerium-Based Fullerene Molecular Materials Showing Mott Insulator-Type Behavior

Xiaoyu Wang, Pragati Pandey

Electron-rich organocerium complexes (C5Me4H)(3)Ce and [(C5Me5)(2)Ce(ortho-oxa)], with redox potentials E-1/2 = -0.82 V and E-1/2 = -0.86 V versus Fc/Fc(+), respectively, were reacted with fullerene (C-60) in different stoichiometries to obtain molecular m ...

Amer Chemical Soc2024

Hybrid organic/metal-oxide shells on semiconductor nanocrystals via colloidal atomic layer deposition

Ona Segura Lecina

The escalating energy demand and the imperative necessity to reduce the carbon footprint require transformative approaches to energy conversion. Materials chemistry plays a pivotal role in addressing these global challenges by developing novel materials fo ...

EPFL2024

Solution-based Cu+ transient species mediate the reconstruction of copper electrocatalysts for CO2 reduction

Raffaella Buonsanti, Anna Loiudice, Jan Vávra, Petru Pasquale Albertini, Gaétan Philippe Louis Ramona

Understanding metal surface reconstruction is of the utmost importance in electrocatalysis, as this phenomenon directly affects the nature of available active sites. However, its dynamic nature renders surface reconstruction notoriously difficult to study. ...

Nature Portfolio2024

Multielectron Redox Chemistry of Uranium by Accessing the plus II Oxidation State and Enabling Reduction to a U(I) Synthon

Rosario Scopelliti, Anne-Sophie Chauvin, Marinella Mazzanti, Ivica Zivkovic

Thesynthesis of molecular uranium complexes in oxidation stateslower than +3 remains a challenge despite the interest for their multielectrontransfer reactivity and electronic structures. Herein, we report theone- and two-electron reduction of a U(III) com ...

2023

Tungsten oxide-based photoanodes: biomass valorization and the effects of oxygen vacancies

Nukorn Plainpan

Tungsten oxide-based materials have unique and intriguing properties as photoanode materials for solar energy conversion. The first part of the thesis focuses on the use of WO3 photoanodes for the oxidation of 5-(hydroxymethyl)furfural (HMF). Chapter one l ...

EPFL2023

Tuning the reactivity of uranium towards small molecules in multimetallic complexes

Nadir Jori

One of the main goals of organometallic chemistry in the last decades was the activation of small molecule in mild reaction conditions. Even though multiple examples of catalytic cycles able to produce fine chemicals from cheap and abundant sources using t ...

EPFL2023

Atomic-level structure determination of amorphous molecular solids by NMR

Manuel Cordova, Arthur César Pinon, David Lyndon Emsley, Pinelopi Moutzouri

Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder ...

Nature Portfolio2023

Mechanism of Reduction of Aqueous U(V)-dpaea and Solid-Phase U(VI)-dpaea Complexes: The Role of Multiheme c-Type Cytochromes

Marinella Mazzanti, Rizlan Bernier-Latmani, Karin Lederballe Meibom, Radmila Faizova, Margaux Camille Andréa Molinas

The biological reduction of soluble U(VI) complexes to form immobile U(IV) species has been proposed to remediate contaminated sites. It is well established that multiheme c-type cytochromes (MHCs) are key mediators of electron transfer to aqueous phase U( ...

2023

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Manuel Cordova

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

EPFL2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Giovanni Borghi, Ngoc Linh Nguyen, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

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

Stabilizing Unusual Oxidation States of Lanthanides in Molecular Complexes: Synthesis, Properties, and Reactivity

Aurélien René Willauer

The chemistry of divalent lanthanides has generated increasing interest in the past years due to their redox properties and unique reaction pathways. Notably, molecular complexes of low-valent lanthanides have been shown to be suitable one-electron reducta ...

EPFL2022

Anticancer ruthenium(II) tris(pyrazolyl)methane complexes with bioactive co-ligands

Paul Joseph Dyson, Sarah Alexandra Pais Pereira

In comparison with Ru-II-arene compounds, the medicinal potential of homologous Ru-II-tpm compounds [tpm = tris(pyrazolyl)methane] is underexplored. Pyridine, 4-pyridinemethanol and four functionalized pyridines, synthesized from the esterification of 4-py ...

ROYAL SOC CHEMISTRY2022

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Anne-Clémence Corminboeuf, Veronika Juraskova, Rubén Laplaza Solanas, Frédéric Célerse

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Visible-light driven water oxidation and oxygen production at soft interfaces

Hubert Girault, Astrid Johana Olaya Avendano, Jorge Gustavo Uranga, Julieta Soledad Riva, Sara Natalia Moya Betancourt

The visible light driven water oxidation reaction (WOR) by the organic electron acceptor 2,3,5,6-tetrafluoro-7,7,8,8-tetracyano-quinodimethane (TCNQF(4)) was studied at the water|butyronitrile interface. The WOR was performed at neutral pH, and without any ...

Royal Society of Chemistry2022

New methods for structure determination and speciation by NMR crystallography

Martins Balodis

NMR crystallography has been around for half a century, but with the advent of NMR crystal structure determination protocols in the last decade it has shown perspectives that were not seen before. Amalgamation of NMR and crystal structure determination has ...

EPFL2022

turboMagnon - A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory

Iurii Timrov

We introduce turboMagnon, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate spin-wave spectra in solid-state materials. The code is based on the noncollinear spin-polarized fram ...

ELSEVIER2022