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Publications associées (30)

Efficient Kr/Xe separation from triangular g-C(3)N(4)nanopores, a simulation study

Nicola Marzari, Kumar Varoon Agrawal, Nicola Colonna, Davide Campi, Luis Francisco Villalobos Vazquez de la Parra

Poly(triazine imide) or PTI is a promising material for molecular sieving membranes, thanks to its atom-thick ordered lattice with an extremely high density (1.6 x 10(14)pores per cm(2)) of triangular-shaped nanopores of similar to 0.34 nm diameter. Here, ...

Royal Society of Chemistry2020

In situ control of the helical and skyrmion phases in Cu2OSeO3 using high-pressure helium gas up to 5 kbar

Henrik Moodysson Rønnow, Arnaud Magrez, Ivica Zivkovic, Jonathan White

We report a small-angle neutron scattering study of the helical and skyrmion lattice order in single-crystal Cu2OSeO3 under quasihydrostatic helium gas pressures up to 5 kbar. By using helium gas as the pressure-transmitting medium (PTM) we ensure pressure ...

AMER PHYSICAL SOC2020

Snapshots of mean ocean temperature over the last 700,000 yr using noble gases in the EPICA Dome C ice core

Adrien Michel

Together with the latent heat stored in glacial ice sheets the ocean heat uptake carries the lion’s share of glacial/interglacial changes in the planetary heat content but little direct information on the global mean ocean temperature (MOT) is available to ...

2021

Photorealistic modelling of metals from first principles

Nicola Marzari, Gianluca Prandini, Gian-Marco Rignanese

The colours of metals have attracted the attention of humanity since ancient times, and coloured metals, in particular gold compounds, have been employed for tools and objects symbolizing the aesthetics of power. In this work, we develop a comprehensive fr ...

Springer2019

Electronic Structure-Dependent Surface Plasmon Resonance in Single Au-Fe Nanoalloys

Olivier Martin, Duncan Thomas Lindsay Alexander, Jérémy Butet, Gabriel David Bernasconi

The relationship between composition and plasmonic properties in noble metal nanoalloys is still largely unexplored. Yet, nanoalloys of noble metals, such as gold, with transition elements, such as iron, have unique properties and a number of potential app ...

2019

Observation of methane filled hexagonal ice stable up to 150 GPa

Philippe Gillet, Richard Gaal, Livia Eleonora Bove Kado, Umbertoluca Ranieri

Gas hydrates consist of hydrogen-bonded water frameworks enclosing guest gas molecules and have been the focus of intense research for almost 40 y, both for their fundamental role in the understanding of hydrophobic interactions and for gas storage and ene ...

National Academy of Sciences2019

Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

Jeremy Samuel Arey, Peter Rudolf Tentscher, Daniela Trogolo

Reactions with ozone transform organic and inorganic molecules in water treatment systems as well as in atmospheric chemistry, either in the aqueous phase, at gas/particle interfaces, or in the gas phase. Computed thermokinetic data can be used to estimate ...

AMER CHEMICAL SOC2019

Non-Precious Electrodes for Practical Alkaline Water Electrolysis

Hubert Girault, Alberto Battistel, Alejandro Nicolás Colli

Water electrolysis is a promising approach to hydrogen production from renewable energy sources. Alkaline water electrolyzers allow using non-noble and low-cost materials. An analysis of common assumptions and experimental conditions (low concentrations, l ...

2019

Gas-phase structures reflect the pain-relief potency of enkephalin peptides

Oleg Boyarkine, Vladimir Kopysov, Aleksandr Pereverzev

We use cold ion spectroscopy and quantum-chemical computations to solve the structures of opioid peptides enkephalins in the gas phase. The derived structural parameters clearly correlate with the known pharmacological efficiency of the studied drugs, sugg ...

2019

Predicting yield strengths of noble metal high entropy alloys

William Curtin, Céline Varvenne

Recent data on the Noble metal (Pd-Pt-Rh-Ir-Au-Ag-Cu-Ni) high entropy alloys (HEAs) shows some of these materials to have impressive mechanical properties. Here, a mechanistic theory for the temperature-, composition-, and strain-rate-dependence of the ini ...

2018

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