Publications related to Physicochemical Properties and Theoretical Modeling of Actinide Complexes with a para-tert-Butylcalix[6]arene Bearing Phosphinoyl Pendants. Extraction Capability of the Calixarene toward f Elements

Related publications (33)

Machine learning-aided generative molecular design

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

Nature Portfolio2024

Surfactant-based enrichment of rare earth elements from NdFeB magnet e-waste: Optimisation of cloud formation and rare earths extraction

Christian Ludwig, Rudolf Paul Wilhelm Jozef Struis, Ajay Bhagwan Patil

Appropriate waste and resource management are essential for a sustainable circular economy with reduced environmental impact. With critical resources, e-waste may serve as indirect raw material. For example, with NdFeB permanent magnets, Neodymium (Nd) and ...

2023

Advancing first principle-based molecular dynamics of biological systems with machine learning

François Louis Mouvet

Molecular dynamics (MD) simulations have emerged as a transformative approach to analyse molecular systems at the atomic level, offering valuable insights into complex biological processes. Many biological phenomena can only accurately be described by inco ...

EPFL2023

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

Reactivity of Multimetallic Thorium Nitrides Generated by Reduction of Thorium Azides

Fang-Che Hsueh, Rosario Scopelliti, Marinella Mazzanti, Luciano Barluzzi

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 ...

2022

Design, synthesis, reactivity, and magnetic properties of uranium based oxide and nitride complexes

Luciano Barluzzi

The activation of small molecules is a paramount challenge in modern chemistry. The use of cheap and abundant molecules such as N2, H2, CO2, or CO as energy supplies or as precursors for fine chemicals production is highly desirable. In particular, the onl ...

EPFL2021

Systematic investigations of uranium carbide composites oxidation from micro- to nano-scale: Application to waste disposal

Nhât-Tân Vuong

The production of radioisotope beams at the ISOLDE (Isotope Separator OnLine DEvice) facility at CERN is achieved by irradiating target materials (e.g. uranium carbides and metal foils) with protons. The materials are usually operated at temperatures above ...

EPFL2021

Transferable machine-learning models of complex materials: the case of GaAs

Giulio Imbalzano

Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...

EPFL2021

Colorimetry of Luminescent Lanthanide Complexes

Anne-Sophie Chauvin, Julien Alexandre Andres

Europium, terbium, dysprosium, and samarium are the main trivalent lanthanide ions emitting in the visible spectrum. In this work, the potential of these ions for colorimetric applications and colour reproduction was studied. The conversion of spectral dat ...

2020

Sensing the Spin of an Individual Ce Adatom

Wolf-Dieter Schneider, Markus Ternes

The magnetic moment of rare earth elements originates from electrons in the partially filled 4f orbitals. Accessing this moment electrically by scanning tunneling spectroscopy is hampered by shielding of outerlying orbitals. Here, we show that we can detec ...

AMER PHYSICAL SOC2020

Measuring the Intra-Atomic Exchange Energy in Rare-Earth Adatoms

Harald Brune, François Patthey, Stefano Rusponi, Marina Pivetta

We present the first experimental determination of the intra-atomic exchange energy between the inner 4f and the outer 6s5d shells in rare-earth elements. Inelastic electron tunneling spectroscopy on individual rare-earth atoms adsorbed on metal-supported ...

American Physical Society2020

Synthesis, reactivity, and environmental relevance of uranyl(V) complexes

Radmila Faizova

Knowledge of fundamental chemical properties of all environmentally relevant uranium species is essential to understand environmental uranium mobility and develop novel remediation strate-gies. A myriad of uranium(VI) and uranium(IV) compounds has been stu ...

EPFL2020

Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Luca Binci, Francesco Aquilante

We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals and arising from the use of orthogonalized atomic orbitals as projectors for the Hubbard manifold. The de ...

AMER PHYSICAL SOC2020

Trametinib Induces the Stabilization of a Dual GNAQ p.Gly48Leu-and FGFR4 p.Cys172Gly-Mutated Uveal Melanoma. The Role of Molecular Modelling in Personalized Oncology

Krisztian Homicsko

We report a case of an uveal melanoma patient with GNAQ p.Gly48Leu who responded to MEK inhibition. At the time of the molecular analysis, the pathogenicity of the mutation was unknown. A tridimensional structural analysis showed that G alpha(q) can adopt ...

2020

Facile N-functionalization and strong magnetic communication in a diuranium(v) bis-nitride complex

Marinella Mazzanti, Farzaneh Fadaei Tirani, Ivica Zivkovic, Lucile Sylvie Danielle Chatelain, Luciano Barluzzi

Uranium nitride complexes are of high interest because of their ability to effect dinitrogen reduction and functionalization and to promote magnetic communication, but studies of their properties and reactivity remain rare. Here we have prepared in 73% yie ...

2019

The effect of iron binding on uranyl(V) stability

Rosario Scopelliti, Marinella Mazzanti, Radmila Faizova

Here we report the effect of UO2+⋯Fe2+ cation–cation interactions on the redox properties of uranyl(V) complexes and on their stability with respect to proton induced disproportionation. The tripodal heptadentate Schiff base trensal3− ligand allowed the sy ...

2018

Lanthanide mechanoluminescence

Jean-Claude Bünzli

Mechanoluminescence (ML) is the emission of light consecutive to a mechanical force or stress imposed to a crystalline material. Many inorganic and organic compounds present this phenomenon that is known for over 400 years. Lanthanide and uranyl salts were ...

Elsevier Science Bv2018

Reduction of a Cerium(III) Siloxide Complex To Afford a Quadruple-Decker Arene-Bridged Cerium(II) Sandwich

Rosario Scopelliti, Marinella Mazzanti, Rory Patrick Kelly

Organometallic multi-decker sandwich complexes containing f-elements remain rare, despite their attractive magnetic and electronic properties. The reduction of the Ce-III siloxide complex, [KCeL4] (1; L = OSi(OtBu)(3)), with excess potassium in a THF/tolue ...

Wiley-VCH Verlag GmbH2017

Development of Site-Specific Mg2+-RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics Simulations

Ursula Röthlisberger, Giulia Palermo

The vital contribution of Mg2+ ions to RNA biology is challenging to dissect at the experimental level. This calls for the integrative support of atomistic simulations, which at the classical level are plagued by limited accuracy. Indeed, force fields intr ...

2017

Nitrogen reduction and functionalization by a multimetallic uranium nitride complex

Rosario Scopelliti, Marinella Mazzanti, Ivica Zivkovic, Lucile Sylvie Danielle Chatelain, Marta Falcone

Molecular nitrogen (N-2) is cheap and widely available, but its unreactive nature is a challenge when attempting to functionalize it under mild conditions with other widely available substrates (such as carbon monoxide, CO) to produce value-added compounds ...

2017