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Publications associées (28)

Structure-property relationships and mixed conductivity in layered hybrid perovskites based on phenyl-derived spacers

Algirdas Ducinskas

Hybrid halide perovskites are currently one of the most studied semiconductors. However, due to poor intrinsic and extrinsic stability, further developments to commercialize devices based on hybrid halide perovskites are limited. Many different strategies ...

EPFL2022

Unified theory of atom-centered representations and message-passing machine-learning schemes

Michele Ceriotti, Guillaume André Jean Fraux, Sergey Pozdnyakov, Jigyasa Nigam

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-cen ...

AIP Publishing2022

Temperature Dependent Properties of the Aqueous Electron

Alfredo Pasquarello, Jinggang Lan

The temperature-dependent properties of the aqueous electron have been extensively studied using mixed quantum-classical simulations in a wide range of thermodynamic conditions based on one-electron pseudopotentials. While the cavity model appears to expla ...

Wiley-VCH Verlag GmbH2022

Physical characterization of fault rocks within the Opalinus Clay formation

Marie Estelle Solange Violay, Luis Felipe Orellana Espinoza, Christophe Nussbaum

Near-surface disposal of radioactive waste in shales is a promising option to safeguard the population and environment. However, natural faults intersecting these geological formations can potentially affect the long-term isolation of the repositories. Thi ...

Nature Research2022

Controlling lignin solubility and hydrogenolysis selectivity by acetal-mediated functionalization

Jeremy Luterbacher, Anastasiia Komarova, Graham Reid Dick

Existing lignocellulosic biomass fractionation processes produce lignin with random, interunit C-C bonds that inhibit its depolymerization and constrain its use. Here, we exploit the aldehyde stabilization of lignin to tailor its structure, functionality, ...

2022

Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

Sara Bonella, Alessandro Coretti, David Daniel Girardier

In several domains of physics, including first principle simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of auxiliary variables must be performed to define the dynamics of physical degr ...

EDP Sciences, Springer2021

Crossover between distinct symmetries in solid solutions of rare earth nickelates

Duncan Thomas Lindsay Alexander, Bernat Mundet, Jean-Marc Triscone

A strong coupling of the lattice to functional properties is observed in many transition metal oxide systems, such as the ABO(3) perovskites. In the quest for tailor-made materials, it is essential to be able to control the structural properties of the com ...

2021

Structure-Preserving Reduced Basis Methods For Poisson Systems

Jan Sickmann Hesthaven, Cecilia Pagliantini

We develop structure-preserving reduced basis methods for a large class of nondissipative problems by resorting to their formulation as Hamiltonian dynamical systems. With this perspective, the phase space is naturally endowed with a Poisson manifold struc ...

AMER MATHEMATICAL SOC2021

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