Effects of Pore and Cage Topology on the Thermodynamics of n-Alkane Adsorption at Bronsted Protons in Zeolites at High Temperature

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Publications associées (28)

Experimental studies of the equilibrium and out-of-equilibrium electronic structure of non-symmorphic topological materials

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Symmetry and topology are fundamental properties of nature. Mathematics provides us with a general framework to understand these concepts. On one side, symmetry describes the invariance properties of an object for specific transformations. On the other sid ...

EPFL2020

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

Jeremy Samuel Arey, Daniel David Sadowsky

A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water. The method consists of two additive contributions: (i) ...

ROYAL SOC CHEMISTRY2020

Atomistic origins of the limited phase stability of Cs+-rich FAxCs(1-x)PbI3 mixtures

Michael Graetzel, Ursula Röthlisberger, Simone Meloni, Dominik Józef Kubicki, David Lyndon Emsley, Ariadni Boziki, Aditya Mishra

Mixed cation perovskites, [HC(NH2)2]xCs(1-x)PbI3, (FAxCs(1-x)PbI3) with x=0.8 achieve high solar cell power conversion efficiencies (PCEs) while exhibiting long-term stability under ambient conditions. In this work, we perform density functional theory (DF ...

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SAT-Based Exact Synthesis: Encodings, Topology Families, and Parallelism

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Exact synthesis is a versatile logic synthesis technique with applications to logic optimization, technology mapping, synthesis for emerging technologies, and cryptography. In recent years, advances in SAT solving have lead to a heightened research effort ...

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Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship

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The bifunctional mechanism for the oxygen evolution reaction (OER) involving two distinct reaction sites is studied through the computational hydrogen electrode method for a set of catalyst materials including rutile TiO2(110), anatase TiO2(101), SnO2(110) ...

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Depletion Effect-mediated Association of Carbon Nanotube-Polymer Composites and Their Application as Inexpensive Electrode Support Materials

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The association between carbon nanotubes (CNTs) and polymers to afford functional composites has been attributed to enthalpic interactions, neglecting the entropic depletion effect, in which bound solvents are released during the association process. Here, ...

AMER CHEMICAL SOC2020

Extremal Eigenvalues Of The Dirichlet Biharmonic Operator On Rectangles

Davide Buoso

We study the behaviour of extremal eigenvalues of the Dirichlet biharmonic operator over rectangles with a given fixed area. We begin by proving that the principal eigenvalue is minimal for a rectangle for which the ratio between the longest and the shorte ...

2020

Ruthenium on phosphorous-modified alumina as an effective and stable catalyst for catalytic transfer hydrogenation of furfural

Gaël Peng, Thibault Xavier Florian Fovanna, Oliver Kröcher, Davide Ferri

Supported ruthenium was used in the liquid phase catalytic transfer hydrogenation of furfural. To improve the stability of Ru against leaching, phosphorous was introduced on a Ru/Al2O3 based catalyst upon impregnation with ammonium hypophosphite followed b ...

2020

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