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Publications associées (30)

Machine-Learning of Atomic-Scale Properties Based on Physical Principles

Michele Ceriotti, Michael John Willatt

We briefly summarize the kernel regression approach, as used recently in materials modelling, to fitting functions, particularly potential energy surfaces, and highlight how the linear algebra framework can be used to both predict and train from linear fun ...

Springer International Publishing2020

Recursive evaluation and iterative contraction of N-body equivariant features

Michele Ceriotti, Sergey Pozdnyakov, Jigyasa Nigam

Mapping an atomistic configuration to a symmetrized N-point correlation of a field associated with the atomic positions (e.g., an atomic density) has emerged as an elegant and effective solution to represent structures as the input of machine-learning algo ...

2020

New Evidence for Ag-Sputtered Materials Inactivating Bacteria by Surface Contact without the Release of Ag Ions: End of a Long Controversy?

Juan Kiwi, Sami Rtimi

The study provides new evidence for Ag-coated polyester (PES) mediating Escherichia colt inactivation by way of genetically engineered E. coli (without porins, from now denoted porinless bacteria). This allows the quantification of the bactericidal kinetic ...

AMER CHEMICAL SOC2020

Solid-state to solution helicity inversion of pseudotetrahedral chiral copper(II) complexes with 2,4-dihalo-salicylaldiminate ligands

Rosario Scopelliti

The enantiopure Schiff bases (R or S)-N-1-( phenyl)ethyl-2,4-X-1,X2(-)salicylaldimine (X-1, X-2 = Cl, Br, I) coordinate to copper(II) and provide pseudotetrahedral bis[(S or R)-N-1-(phenyl)ethyl-(2,4-X-1,X-2-salicylaldiminato.2N,O)]-./.-Cu(II) (kappa N-2,O ...

ROYAL SOC CHEMISTRY2020

The Pristine Inner Galaxy Survey (PIGS) I: tracing the kinematics of metal-poor stars in the Galactic bulge

Carmela Lardo, Nicolas Lawrence Etienne Longeard

Our Galaxy is known to contain a central boxy/peanut-shaped bulge, yet the importance of a classical, pressure-supported component within the central part of the Milky Way is still being debated. It should be most visible at low metallicity, a regime that ...

OXFORD UNIV PRESS2020

Oxidation States, Thouless' Pumps, and Nontrivial Ionic Transport in Nonstoichiometric Electrolytes

Federico Grasselli

Thouless' quantization of adiabatic particle transport permits one to associate an integer topological charge with each atom of an electronically gapped material. If these charges are additive and independent of atomic positions, they provide a rigorous de ...

American Physical Society2020

Exploiting the chirality of intermetallic PdGa

Samuel Thomas Stolz

The intermetallic compound PdGa has recently attracted considerable interest for combining high catalytic activity with high reaction selectivity in symmetric heterogeneous catalysis, in particular semi-hydrogenation of acetylene and methanol steam reformi ...

EPFL2020

Homogeneity in the early chemical evolution of the Sextans dwarf spheroidal galaxy

Pascale Jablonka, Pierre North, Carmela Lardo, Romain Ely Roland Lucchesi

We present the high-resolution spectroscopic analysis of two new extremely metal-poor star (EMPS) candidates in the dwarf spheroidal galaxy Sextans. These targets were preselected from medium-resolution spectra centered around the CaII triplet in the near- ...

EDP SCIENCES S A2020

Applicability of Tail Corrections in the Molecular Simulations of Porous Materials

Berend Smit, Daniele Ongari, Kevin Maik Jablonka

Molecular simulations with periodic boundary conditions require the definition of a certain cutoff radius, r(c) beyond which pairwise dispersion interactions are neglected. For the simulation of homogeneous phases the use of tail corrections is well-establ ...

2019

Structure and properties of edge dislocations in BiFeO3

Cécile Hébert, Daniele Passerone, Rolf Erni, Piyush Agrawal

Edge dislocations are frequently found in epitaxial BiFeO3 multiferroic thin films and are expected to exhibit distinctive and localized magnetoelectric properties. However, an exhaustive characterization of these dislocations at the atomic level has to da ...

AMER PHYSICAL SOC2019

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