The Periodic Table and Kinetics?

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The chemistry of the f-elements, especially uranium, in very low oxidation states has seen significant advances in the last two decades. These low-valent species have often been demonstrated to be crucial in the activation of small molecules such as N2 and ...

Members of the Shewanella genus transfer electrons to metal and actinide electron acceptors such as hexavalent uranium, U(VI), via c-type cytochromes. The intracellular mechanism of electron transfer is well studied but the delivery of electrons to externa ...

This thesis explores the diverse chemistry of thorium and uranium coordination polymers, focusing on actinides in +4 and +5 oxidation states, and their reactivity with various ligands. While uranium predominantly exists as the uranyl cation [UO2]2+ in the ...

We investigate a layer of cobalt tetrapyridyl porphyrins (CoTPyPs) self-assembled on an almost freestanding graphene (GR) sheet supported by Ir(111) with complementary experimental techniques and density functional theory (DFT) ab initio simulations. Besid ...

Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free ("green") hydrogen. Mapping out the combinatorial space of potential photocatalysts for this reaction ...

Cancer is among the leading causes of death worldwide, and as knowledge of the disease continues to grow there is an increasing interest towards precision medicine: more specifically towards the theranostics field, i.e the development of targeted molecular ...

High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development of novel heterog ...

The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...

The different projects of this thesis contribute to improving our understanding of the early chemical evolution of the galaxies. The standard cosmological model states an hierarchical formation of the galaxies, the dwarf galaxies being the first stellar sy ...

The combination of palladium salts and bipyridyl ligands can lead to the formation of a large variety of coordination complexes, with different shapes and sizes, displaying a very versatile host-guest chemistry. Increasing their structural complexity remai ...

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 ...

Chaotic dynamics in systems ranging from low-dimensional nonlinear differential equations to high-dimensional spatiotemporal systems including fluid turbulence is supported by nonchaotic, exactly recurring time-periodic solutions of the governing equations ...

We report on bimetallic FeRh clusters with a narrow size-distribution grown on graphene on Ir(111) as a carbon-supported model catalyst to promote low-temperature catalytic CO oxidation. By combining scanning tunneling microscopy with catalytic performance ...

The need for efficient and selective catalysts, capable of driving important conversions to build a more sustainable society, encourages the development of synthetic approaches towards new nanomaterials. Cu-based bimetallic nanoparticles (NPs) promise to f ...

Electronic-structure simulations have been impacting the study of materials properties thanks to the simplicity of density-functional theory, a method that gives access to the ground state of the system. Although very important, ground-state properties rep ...

Thorium nitrides are likely intermediates in the reported cleavage and functionalization of dinitrogen by molecular thorium complexes and are attractive compounds for the study of multiple bond formation in f-element chemistry, but only one example of thor ...

We present a one-dimensional, local thermodynamic equilibrium homogeneous analysis of 132 stars observed at high resolution with ESPaDOnS. This represents the largest sample observed at high resolution (R similar to 40 000) from the Pristine survey. This s ...

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 ...

Computer simulations based on statistical methods have emerged as a powerful tool for studying structure-property relationships at the atomistic level. However, to provide reliable insights into materials in realistic conditions, it is essential to accurat ...

We introduce a novel thick-target concept tailored to the extraction of refractory 4d and 5d transition metal radionuclides of molybdenum, technetium, ruthenium and tungsten for radioactive ion beam production. Despite the more than 60-year old history of ...

The Periodic Table and Kinetics?

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Synthesis of Mono- and Multimetallic Complexes of f-Elements in Low Oxidation States for Small Molecule Activation

Speciation-dependent molecular mechanism of electron transfer from the c-type cytochrome MtrC to U(VI)-ligand complexes

Coordination polymers: from uranium(IV) and thorium(IV) to non-uranyl U(V) and U(VI)

Site-Dependent Oxidation States of Single Cobalt Atoms in a Porphyrin-Based Monolayer on Graphene

Data-Intensive Exploration of the Photoelectrochemical Responses of Main-Group Metal Sulfides

Functionalization of harmonic nanoparticles for drug release and multimodal imaging applications

Surface segregation in high-entropy alloys from alchemical machine learning

Modeling non-covalent interactions in condensed phase

The first generations of stars in the Local Group

Palladium-based supramolecular assemblies: from complex structures to water-soluble anion-receptors

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

Constructing periodic orbits of high-dimensional chaotic systems by an adjoint-based variational method

Highly Ordered and Thermally Stable FeRh Cluster Superlattice on Graphene for Low-Temperature Catalytic CO Oxidation

Galvanic replacement reactions of Ga and In with Cu for the synthesis of bimetallic nanoparticles

Spectral properties of extended systems from Koopmans-compliant functionals

Reactivity of Multimetallic Thorium Nitrides Generated by Reduction of Thorium Azides

The Pristine survey - XV. A CHIT ESPaDOnS view on the Milky Way halo and disc populations

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

Modelling of metal alloys in realistic conditions with machine learning

A concept for the extraction of the most refractory elements at CERN-ISOLDE as carbonyl complex ions