Publications associées à Neptunium

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov, Eric Macke

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

Étude du ruissellement de surface sur le territoire jurassien - Analyse hydrologique et évaluation du risque

Giovanni De Cesare

Le ruissellement de surface occupe une place importante dans la problématique d'inondation. Cette étude a cherché à caractériser les paramètres à ajuster pour une modélisation hydrologique visant à évaluer ce danger. Par l'étude d'un secteur pilote d'envir ...

2023

Particle Size Effects in Ru/CNF Catalysts during Supercritical Water Gasification of Glycerol

Oliver Kröcher, Frédéric Vogel, David Baudouin, Ayush Agarwal

Ru/CNF catalysts of different Ru nanoparticle (NP) sizes (0.9-2.7 nm) were assessed for their performance in continuous supercritical water gasification (SCWG) of glycerol. A structure sensitivity of Ru was demonstrated, with high initial turnover frequenc ...

2022

Reactivity of Multimetallic Thorium Nitrides Generated by Reduction of Thorium Azides

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

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

Competitive Dehydrogenation and Backbone Fragmentation of Superhydrogenated PAHs: A Laboratory Study

Eduardo Carrascosa Casado, Robert Richter

Superhydrogenated polycyclic aromatic hydrocarbons (PAHs) have been suggested to catalyze the formation of H-2 in certain regions of space, but it remains unclear under which circumstances this mechanism is viable given the reduced carbon backbone stabilit ...

2021

Insights into the microbial reduction of pentavalent and hexavalent uranium species by Shewanella oneidensis MR-1

Margaux Camille Andréa Molinas

Decades of uranium-related activities such as ore mining, nuclear power generation, weapon manufacture, storage of nuclear wastes, have contributed to the release of U in the environment. U occurrence is concerning, since in surface environments, U is typi ...

EPFL2021

Colloidal-ALD Grown Hybrid Shells Nucleate via a Ligand–Precursor Complex

David Lyndon Emsley, Raffaella Buonsanti, Anna Loiudice, Kevin Rossi, Michael Allan Hope, Snaedis Björgvinsdóttir, Ona Segura Lecina, Amrit Venkatesh

Colloidal atomic layer deposition (c-ALD) enables the growth of hybrid organic/inorganic oxide shells with tunable thickness at the nanometer scale around ligand-functionalized inorganic nanoparticles (NPs). This recently developed method has demonstrated ...

2022

Colloidal copper-based nanocrystals: synthesis and mechanistic studies

Valeria Mantella

The growing interest in nanotechnology stems from its promise of developing new materials and devices by taking advantage of unique phenomena emerging at the nanoscale. In this size regime, parameters like size and shape strongly impact the physico-chemica ...

EPFL2020

Structural Snapshots of Cluster Growth from {U6 } to {U38 } During the Hydrolysis of UCl4

Marinella Mazzanti, Farzaneh Fadaei Tirani, Lucile Sylvie Danielle Chatelain, Radmila Faizova

Herein we report the assembly of large uranium(IV) clusters with novel nuclearities and/or shapes from the controlled hydrolysis of UCl4 in organic solution and in the presence of the benzoate ligands. {U6}, {U13}, {U16}, {U24}, {U38} oxo and oxo/hydroxo c ...

Wiley-VCH Verlag GmbH2019

Partitioning of uranyl between ferrihydrite and humic substances at acidic and circum-neutral pH

Gabrielle Dublet

As part of a larger study of the reactivity and mobility of uranyl (U(VI) O-2(2+)) cations in subsurface environments containing natural organic matter (NOM) and hydrous ferric oxides, we have examined the effect of reference humic and fulvic substances on ...

Pergamon-Elsevier Science Ltd2017

Variation of the Fermi level and the Electrostatic Force of a Metallic Nanoparticle upon Colliding with an Electrode

Hubert Girault, Pekka Eero Peljo

When a metallic nanoparticle (NP) comes in close contact with an electrode, its Fermi level equilibrates with that of the electrode if their separation is less than the cut-off distance for electron tunnelling. In the absence of chemical reactions in solut ...

Royal Soc Chemistry2017

Investigation of the water exchange mechanism of the Plutonyl(VI) and Uranyl(VI) ions with quantum chemical methods

François Rotzinger, Antonio Prlj

The water exchange reactions of PuO2(OH2)(5) and UO2(OH2)(5) were investigated with density functional theory (DFT) and wave function theory (WFT). Geometries and vibrational frequencies were calculated with DFT and CPCM hydration. The electron ...

Taylor & Francis2015

Tuning electronic correlations in transition metal pnictides: Chemistry beyond the valence count

Thorsten Schmitt, Joël Mesot, Elia Razzoli, Philipp Aebi

The effects of electron-electron correlations on the low-energy electronic structure and their relationship with unconventional superconductivity are central aspects in the research on iron-based pnictide superconductors. Here we use soft x-ray angle-resol ...

Amer Physical Soc2015

Rationalization of Solvation and Stabilization of Palladium Nanoparticles in Imidazolium-Based Ionic Liquids by DFT and Vibrational Spectroscopy

Paul Joseph Dyson, Ning Yan, Xiao Yuan

A combined DFT/vibrational spectroscopy approach is used to determine the interactions of the 1,3-dimethylimidazolium ([Mmim]+) and 1-ethyl-3-methylimidazolium ([Emim]+) cations and [BF4]- anions with each other in the liquid state and with Pd nanoparticle ...

2012

Advances in the Rational Design of Rhodium Nanoparticle Catalysts: Control via Manipulation of the Nanoparticle Core and Stabilizer

Paul Joseph Dyson, Ning Yan, Yuan Yuan

This review describes some of the fascinating advances in the field of rhodium nanoparticle (NP) catalysis that have emerged in recent years. The examples described are categorized according to the research approach applied, involving either direct enginee ...

2012

Bulk Electronic Structure of Superconducting LaRu2P2 Single Crystals Measured by Soft-X-Ray Angle-Resolved Photoemission Spectroscopy

Johan Juul Chang, Thorsten Schmitt, Joël Mesot, Janusz Andrzej Karpinski, Elia Razzoli

We present a soft x-ray angle-resolved photoemission spectroscopy (SX-ARPES) study of the stoichiometric pnictide superconductor LaRu2P2. The observed electronic structure is in good agreement with density functional theory (DFT) calculations. However, it ...

2012

Design, Synthesis and Characterization of New Nanoparticle Stabilizers and Their Application in Catalysis

Ilaria Biondi

In recent years, a strong emphasis in research towards creating sustainable and environmental friendly chemical processes has propelled the development of novel types of catalytic systems that combine advantages from homogeneous and heterogeneous processes ...

EPFL2011

Synthesis of Pyridyl Disulfide-Functionalized Nanoparticles for Conjugating Thiol-Containing Small Molecules, Peptides, and Proteins

Jeffrey Alan Hubbell, Conlin O'Neil, Urara Hasegawa

Previously we reported emulsion polymerization of propylene sulfide with Pluronic F127 as an emulsifier, yielding nanoparticles (NPs) in the 25 nm size range. Immunologically functional NPs were prepared by adding an antigen Pluronic conjugate to the polym ...

2010

Benefiting from the Unique Properties of Lanthanide Ions

Jean-Claude Bünzli

The recent upsurge of interest in contrast agents for magnetic resonance imaging, of luminescent chemosensors for medical diagnostic, and lately, for optical imaging of cells has generated an impressive momentum for the coordination and supramolecular chem ...

2006

The water-soluble cluster cation [H3Ru3(C6H6)(C6Me6)(2)(O)](+): Improved synthesis, aerobic oxidation, electrochemical properties and ligand exchange studies

Gabor Laurenczy

The synthesis of the trinuclear cluster cation H3RU3(C6H6)(C6Me6)(2)(O) (1) has been considerably improved by changes in the NaBH4 addition step and by introducing chromatographic methods; in addition, the redox and ligand exchange properties of 1 hav ...

2005