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

Publications associées (36)

Configuring a Liquid State High-entropy Metal Alloy Electrocatalyst

A high-entropy liquid metal alloy (Ga-Fe-Zn-Sn-Bi-Ni) is developed to address the multi-step complexity of green ammonia electrosynthesis from nitrate. Guided by molecular dynamics, design of experiments, and density functional theory, this alloy exploits ...

WILEY-V C H VERLAG GMBH2025

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov

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

Helium metastable density determination in the COST reference source by absolutely calibrated optical emission spectroscopy

Brayden Graham Myers

Helium metastable densities in the COST Reference Microplasma Jet are estimated for a variety of He/N2 admixtures and dissipated powers by applying a collisional-radiative model to absolutely calibrated optical emission spectroscopy measurements. This is a ...

AIP Publishing2024

Selective electroreduction of CO2 to C2+ products on cobalt decorated copper catalysts

Sanaz Soodi, Andreas Züttel, Kun Zhao, Jie Zhang

Cu-catalyzed electrochemical CO2 reduction reaction (CO2RR) to multi-carbon (C2+) products is often plagued by low selectivity because the adsorption energies of different reaction intermediates are in a linear scaling relationship. Development of Cu-based ...

2024

A method and system for optimizing design, implantation, and stimulation protocols of electrodes stimulating the nervous system

Silvestro Micera, Simone Romeni

A method for optimizing at least one of a geometry, an implantation procedure, and/or stimulation protocol of one or more electrodes for an electrical stimulation of a target structure in a nervous system of a living being by a computer device, the method ...

2024

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Strain-based analysis on the influence of local undercut geometry on fatigue crack initiation life

Alain Nussbaumer

The local undercut defects at the weld toe provide a potential initiation site for fatigue cracks and significantly impact the structure's fatigue strength. The influence of continuous undercut depth on fatigue performance is widely studied, but the resear ...

2024

Plasmonically enhanced molecular junctions for investigation of atomic-scale fluctuations in self-assembled monolayers

Sakthi Priya Amirtharaj

Molecular junctions represent a fascinating frontier in the realm of nanotechnology and are one of the smallest optoelectronic devices possible, consisting of individual molecules or a group of molecules that serve as the active element sandwiched between ...

EPFL2024

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Clément Marie Soulard

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

EPFL2024

Strong coupling between a microwave photon and a singlet-triplet qubit

Pasquale Scarlino

Combining superconducting resonators and quantum dots has triggered tremendous progress in quantum information, however, attempts at coupling a resonator to even charge parity spin qubits have resulted only in weak spin-photon coupling. Here, we integrate ...

Nature Portfolio2024

FENNECS: a novel particle-in-cell code for simulating the formation of magnetized non-neutral plasmas trapped by electrodes of complex geometries

Guillaume Michel Le Bars, Stefano Alberti, Jean-Philippe Hogge, Joaquim Loizu Cisquella, Jérémy Genoud, Francesco Romano

This paper presents the new 2D electrostatic particle -in -cell code FENNECS developed to study the formation of magnetized non -neutral plasmas in geometries with azimuthal symmetry. This code has been developed in the domain of gyrotron electron gun desi ...

2024

Stress tolerance of lightweight glass-free PV modules for vehicle integration

Kléber Nicolet-dit-Félix, Christophe Ballif, Matthieu Despeisse, Aïcha Hessler-Wyser, Jacques Levrat, Antonin Faes, Gianluca Cattaneo, Umang Bhupatrai Desai, Fahradin Mujovi

Electric vehicles (EVs) currently dominate the sales in the automotive market. A big leap in this market can be made by developing a photovoltaic product that can be integrated to an EV, as it can boost the driving range of the EV while reducing the chargi ...

Edp Sciences S A2024

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Luca Binci

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

EPFL2023

Temperature dependent critical stress for {1012} twinning in magnesium micropillars at cryogenic temperatures

Roland Logé

Single-crystal magnesium micropillars (5 mu m diameter) have been fabricated using focused ion beam (FIB) milling and loaded in compression along the [2110] direction at cryogenic temperature (T = 184 K) at three different strain rates: 10-4, 5 x 10-3 and ...

PERGAMON-ELSEVIER SCIENCE LTD2023

Large Orbital Moment of Two Coupled Spin-Half Co Ions in a Complex on Gold

Stefano Rusponi, Chao Li, Boris Sorokin

The magnetic propertiesof transition-metal ions aregenerallydescribed by the atomic spins of the ions and their exchange coupling.The orbital moment, usually largely quenched due the ligand field,is then seen as a perturbation. In such a scheme, S = 1/2 io ...

AMER CHEMICAL SOC2023

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

Some Physical Implications Of Absolute Geometries In The Description Of Complex Systems Dynamics

Maria-Alexandra Paun

Some implications of absolute geometries in the description of complex systems dynamics, at various scale resolutions are highlighted. In such context, by means of an analytic geometry of 2 x 2 matrices, a generalization of the standard velocities space in ...

UNIV POLITEHNICA BUCHAREST, SCI BULL2023

Murunskite - a new class of functional material

Davor Tolj

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

EPFL2023