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Science de la nature
Chimie
Chimie minérale
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Publications associées (29)

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Helical electronic transitions of spiroconjugated molecules

Anne-Clémence Corminboeuf, Marc Hamilton Folkmann Garner

The two pi-systems of allene can combine into helical molecular orbitals (MOs), yet the helicity is lost in the pi-pi* transitions due to excited state mixing. In spiroconjugated molecules the relative orientation of the two pi-systems is different and con ...

Royal Society of Chemistry2021

Picometer Resolution Structure of the Coordination Sphere in the Metal-Binding Site in a Metalloprotein by NMR

David Lyndon Emsley, Andrea Bertarello

Most of our understanding of chemistry derives from atomic-level structures obtained with single-crystal X-ray diffraction. Metal centers in X-ray structures of small organometallic or coordination complexes are often extremely well-defined, with errors in ...

2020

Polymeric room-temperature molten salt as a multifunctional additive toward highly efficient and stable inverted planar perovskite solar cells

Ulf Anders Hagfeldt, Bowen Yang, Jiabao Yang, Jiajia Suo, Shilong Wang, Ziwei He, Chao Tang

The inferior power conversion efficiency (PCE) compared to their regular counterparts (n-i-p) and undesirable stability issues of inverted (p-i-n) perovskite solar cells (PSCs) are the foremost issues hindering their commercialization. Here, for the first ...

ROYAL SOC CHEMISTRY2020

Theoretical Investigation of the Electronic Structure and Magnetic Properties of Oxo-Bridged Uranyl(V) Dinuclear and Trinuclear Complexes

Marinella Mazzanti

The uranyl(V) complexes UO2(dbm)(2)K(18C6) (dbm = dibenzoylmethanate) and UO2(L)(L = 2-(4-tolyl)-1,3-bis(quinolyl)malondiiminate), exhibiting diamond-shaped U2O2 and triangular-shaped U3O3 cores respectively with 5f(1)-5f(1 )and 5f(1)-5f(1)-5f(1) ...

2019

Lead-Oxygen Bond Length Distributions of the Relaxor Ferroelectric 0.67PbMg(1/3)Nb(2/3)O(3)-0.33PbTiO(3) from Pb-207 Nuclear Magnetic Resonance

David Lyndon Emsley, Brennan James Walder, Claudia Esther Avalos

We investigate changes in the local environment of Pb-207 sites in the relaxor ferroelectric 0.67PbMg(1/3)Nb(2/3)O(3)-0.33PbTiO(3) using variable temperature magic angle spinning nuclear magnetic resonance. We observe a Gaussian distribution of Pb-207 chem ...

AMER CHEMICAL SOC2019

Hydrothermally Stable Sulfonated Carbons as Solid Acid Catalysts for the Hydrolysis of Lignocellulose

David Ferdinand Scholz

The recycling of homogeneous acids imposes great challenges to the feasibility of lignocellulose hydrolysis processes. Although heterogeneous catalysts would offer a perspective to circumvent these challenges, conventional solid acids are instable under th ...

EPFL2019

Extending the Scope of the Density Overlap Region Indicator

Laurent Alexis Clément Vannay

In this thesis, original applications of the Density Overlap Region Indicator (DORI), a density dependent bonding descriptor capable of simultaneously capturing covalent and noncovalent interactions, are discussed. The use of scalar fields, such as DORI, w ...

EPFL2018

Structure-Based Drug Design and Characterization of Sulfonyl-Piperazine Benzothiazinone Inhibitors of DprE1 from Mycobacterium tuberculosis

Stewart Cole, Anthony Vocat, Jérémie Piton, Shi-Yan Caroline Foo, Andréanne Lupien

Macozinone (MCZ) is a tuberculosis (TB) drug candidate that specifically targets the essential flavoenzyme DprE1, thereby blocking synthesis of the cell wall precursor decaprenyl phosphoarabinose (DPA) and provoking lysis of Mycobacterium tuberculosis. As ...

AMER SOC MICROBIOLOGY2018

Amorphous Cobalt Vanadium Oxide as a Highly Active Electrocatalyst for Oxygen Evolution

Xile Hu, Laurent Liardet

The water-splitting reaction provides a promising mechanism to store renewable energies in the form of hydrogen fuel. The oxidation half-reaction, the oxygen evolution reaction (OER), is a complex four-electron process that constitutes an efficiency bottle ...

2018

Three-dimensional Rayleigh–Taylor instability under a unidirectional curved substrate

François Gallaire, Gioele Mariano Nicolò Balestra, Pierre-Thomas Paul Brun, Nicolas Igor Jacques Kofman

We investigate the Rayleigh–Taylor instability of a thin liquid film coated on the inside of a cylinder whose axis is orthogonal to gravity. We are interested in the effects of geometry on the instability, and contrast our results with the classical case o ...

Cambridge University Press2017

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