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Publications associées (29)

Machine learning models for prediction of electrochemical properties in supercapacitor electrodes using MXene and graphene nanoplatelets

Mohammad Khaja Nazeeruddin

Herein, machine learning (ML) models using multiple linear regression (MLR), support vector regression (SVR), random forest (RF) and artificial neural network (ANN) are developed and compared to predict the output features viz. specific capacitance (Csp), ...

Elsevier Science Sa2024

Modelling of metal alloys in realistic conditions with machine learning

Nataliya Lopanitsyna

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 ...

EPFL2023

Bacterial inactivation in sunlit surface waters is dominated by reactive species that emanate from the synergy between light, iron, and natural organic matter

César Pulgarin, Stefanos Giannakis, Jun Ma, Da Wang, Shuang Song

In this study, the synergistic and antagonistic effects of Fe species and coexisting natural organic matter (NOM) on the efficacy of solar light disinfection of water are investigated. Different initial iron species (Fe2+/Fe3+) and naturalorganic matter ty ...

Elsevier2023

A data-driven interpretation of the stability of organic molecular crystals

Michele Ceriotti, Edgar Albert Engel, Maria Pakhnova

Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A particularly active and fr ...

ROYAL SOC CHEMISTRY2023

Modeling non-covalent interactions in condensed phase

Veronika Juraskova

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 ...

EPFL2022

Hidden-nucleons neural-network quantum states for the nuclear many-body problem

Giuseppe Carleo

We generalize the hidden-fermion family of neural network quantum states to encompass both continuous and discrete degrees of freedom and solve the nuclear many-body Schrodinger equation in a systematically improvable fashion. We demonstrate that adding hi ...

AMER PHYSICAL SOC2022

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

The formation of the milky way halo and its dwarf satellites: a NLTE-1D abundance analysis. IV. Segue 1, Triangulumii, and Coma Berenices UFDs

Pascale Jablonka

We present atmospheric parameters and abundances for chemical elements from carbon to barium in metal-poor stars in Segue 1 (seven stars), Coma Berenices (three stars), and Triangulum II (one star) ultrafaint dwarf galaxies (UFDs). The effective temperatur ...

OXFORD UNIV PRESS2021

Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

Berend Smit, Seyedmohamad Moosavi, Daniele Ongari, Kevin Maik Jablonka

Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can f ...

NATURE RESEARCH2021

The formation of the Milky Way halo and its dwarf satellites: A NLTE-1D abundance analysis. V. The Sextans galaxy

Pascale Jablonka

We present a homogeneous set of accurate atmospheric parameters for a sample of eleven very metal-poor (-3.32

OXFORD UNIV PRESS2021

Towards versatile conversations with data-driven dialog management and its integration in commercial platforms

Conversational interfaces have recently become a ubiquitous element in both the personal sphere by easing access to services, and industrial environments by the automation of services, improved customer support and its corresponding cost savings. However, ...

2021

Chemiscope: interactive structure-property explorer for materials and molecules

Michele Ceriotti, Guillaume André Jean Fraux

The number of materials or molecules that can be created by combining different chemical elements in various proportions and spatial arrangements is enormous. Computational chemistry can be used to generate databases containing billions of potential struct ...

2020

Bi-stable spin-crossover in charge-neutral [Fe(R-ptp)(2)] (ptp=2-(1H-pyrazol-1-yl)-6-(1H-tetrazol-5-yl)pyridine) complexes

Sergio Vela Llausi

Bi-stable charge-neutral iron(II) spin-crossover (SCO) complexes are a class of switchable molecular materials proposed for molecule-based switching and memory applications. In this study, we report on the SCO behavior of a series of iron(II) complexes com ...

2020

Gold Chain Formation via Local Lifting of Surface Reconstruction by Hot Electron Injection on H-2(D-2)/Au(111)

Klaus Kern, Anna Maria Roslawska, Abhishek Grewal

The hexagonal close packed surface of gold shows a 22 x root 3 "herringbone" surface reconstruction which makes it unique among the (111) surfaces of all metals. This long-range energetically favored dislocation pattern appears in response to the strong te ...

AMER CHEMICAL SOC2020

Stabilization strategies in biomass depolymerization using chemical functionalization

Jeremy Luterbacher, Ydna Marie Questell-Santiago

A central feature of most lignocellulosic-biomass-valorization strategies is the depolymerization of all its three major constituents: cellulose and hemicellulose to simple sugars, and lignin to phenolic monomers. However, reactive intermediates, generally ...

2020

Cycling of zinc and its isotopes across multiple zones of the Southern Ocean: Insights from the Antarctic Circumnavigation Expedition

Christel Sybille Hassler

Zinc (Zn) is an essential micronutrient, playing an important role in several key processes in marine phytoplankton. Here, we present the first high-resolution depth profiles for dissolved Zn and delta Zn-66 from all major zones of the Southern Ocean, coll ...

2020

Nanoscale mechanism of UO2 formation through uranium reduction by magnetite

Rizlan Bernier-Latmani, Barbora Bártová, Thomas La Grange, Zezhen Pan

Uranium (U) is a ubiquitous element in the Earth's crust at similar to 2 ppm. In anoxic environments, soluble hexavalent uranium (U(VI)) is reduced and immobilized. The underlying reduction mechanism is unknown but likely of critical importance to explain ...

Nature Research2020

Hexayne Amphiphiles and Bolaamphiphiles

Rosario Scopelliti, Holger Frauenrath, Enzo Jean Raymond Bomal, Reuben Yeo Jueyuan, Vincent Matthieu Guillaume Croué

Oligoynes with two or more conjugated carbon-carbon triple bonds are useful precursors for carbon-rich nanomaterials. However, their range of app0lications has so far been severly limited by the challenging syntheses, particularly in the case of oligoynes ...

2020

Seasonal and event-based concentration-discharge relationships to identify catchment controls on nutrient export regimes

Camille Roland Marie Minaudo

The analysis of concentration-discharge (C-Q) relationships provides useful information on the processes controlling the mobilization and delivery of chemical elements into streams as well as biogeochemical transformations in river networks. Previous metri ...

2019

Toward time-resolved laser T-jump/X-ray probe spectroscopy in aqueous solutions

Majed Chergui, Giulia Fulvia Mancini, Camila Bacellar Cases Da Silveira, Dominik Kinschel, Oliviero Cannelli, Rebecca Ann Ingle, Benjamin Bauer

Most chemical and biochemical reactions in nature and in industrial processes are driven by thermal effects that bring the reactants above the energy barrier for reaction. In aqueous solutions, this process can also be triggered by the laser driven tempera ...

2019

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