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Related publications (37)

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Palladium‐Based Dyotropic Rearrangement Enables A Triple Functionalization of Gem‐Disubstituted Alkenes: An Unusual Fluorolactonization Reaction

Chenxu Liu, Qiang Feng, Jieping Zhu, Qian Wang

We report in this paper a Pd(II)-catalyzed migratory gem-fluorolactonization of ene-carboxylic acids. Reaction of 4-methylenealkanoic acid derivatives with Selectfluor in the presence of Pd(OAc)2 (1.0 mol %) at room temperature affords fluorolactones in go ...

Wiley-VCH Verlag GmbH2024

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

Composition and Element Distribution Mapping of γ′ and γ" Phases of Inconel 718 by High-Resolution Scanning Transmission Electron Microscopy and X-ray Energy-Dispersive Spectrometry

Philippe Buffat

The main strengthening mechanism for Inconel 718 (IN718), a Ni-based superalloy, is precipitation hardening by gamma ' and gamma '' particles. It is thus essential, for good alloy performance, that precipitates with the desired chemical composition have ad ...

MDPI2024

Functionalization of harmonic nanoparticles for drug release and multimodal imaging applications

Adrian Stefan Gheata

Cancer is among the leading causes of death worldwide, and as knowledge of the disease continues to grow there is an increasing interest towards precision medicine: more specifically towards the theranostics field, i.e the development of targeted molecular ...

EPFL2024

A pre-fatigue training strategy to stabilize LiCoO2 at high voltage

Lei Zhang, Kangning Zhao

Layered cathodes are among the most promising cathodes for high-energy-density Li-ion batteries, yet hindered by the structural degradation from both bulk strain and surface oxygen loss at high voltage (above 4.5 V). Herein, we report a pre-fatigue trainin ...

Royal Soc Chemistry2024

Biobased surfactant

Jeremy Luterbacher, Stefania Bertella, Songlan Sun, Anastasiia Komarova

The present invention relates to a compound of the general formula (I), (II) and (III), more specifically of formula (Ia), (Ib), (Ic)wherein R11 and R12 or R21 and R22 or R31 and R32 are both hydrogen or form together with CHR50 a cyclic moiety or one of R ...

2024

Membrane electrode assembly simulation of anion exchange membrane water electrolysis

Zoé Mury, Jan Van Herle, Suhas Nuggehalli Sampathkumar, Khaled Lawand

Anion exchange membrane water electrolysis (AEMWE) offers a green hydrogen production method that eliminates the need for platinum group metals (PGM) as electrocatalysts. This study employs a COMSOL (R) 6.0 model to simulate a 1x1 cm(2) Ni fibre - Raney (R ...

Elsevier2024

Continuous Supercritical Water Impregnation Method for the Preparation of Metal Oxide on Activated Carbon Composite Materials

Christian Ludwig

Metal oxide (MexOy) nanomaterials are used as catalysts and/or sorbents in processes taking place in supercritical water (scH2O), which is the “green” solvent needed to obtain energy-relevant products. Their properties are significantly influenced by the s ...

2024

Methods for high-throughput synthesis and screening of peptide libraries

Zsolt Bognár

Macrocycles provide an attractive modality for drug development but the identification of ligands to targets of interest is hindered by the lack of large macrocyclic compound libraries for high-throughput screening. A strategy to efficiently synthesize lar ...

EPFL2024

Dissolved major and trace geochemical dynamics in Antarctic lacustrine systems

Tyler Joe Kohler

Clearwater Mesa Uames Ross Island, northeast Antarctic Peninsula) provides a unique opportunity to study solute dynamics and geochemical weathering in the pristine lacustrine systems of a high latitude environment. In order to determine major controls on t ...

Elsevier2020

Plasmonically enhanced molecular junctions for investigation of atomic-scale fluctuations in self-assembled monolayers

Sakthi Priya Amirtharaj

Molecular junctions represent a fascinating frontier in the realm of nanotechnology and are one of the smallest optoelectronic devices possible, consisting of individual molecules or a group of molecules that serve as the active element sandwiched between ...

EPFL2024

Elucidating the role of chlorine in perovskite solar cells

Ulf Anders Hagfeldt, Jingshan Luo, Gang Wang

It has been proposed that introducing the chlorine anion into a CH3NH3PbI3 perovskite material can substantially improve the materials properties as well as the solar cell performance. To elucidate the role of chlorine in perovskite solar cells (PSCs), her ...

Royal Society of Chemistry2017

Editing Tetrasubstituted Carbon: Dual C–O Bond Functionalization of Tertiary Alcohols Enabled by Palladium-Based Dyotropic Rearrangement

Tristan Corentin Pierre Delcaillau, Jieping Zhu, Qian Wang, Baochao Yang

Many elegant asymmetric syntheses of enantioenriched tertiary alcohols have been developed, and both the transition metal-catalyzed and the radical-based peripheral functionalization of tertiary alcohols have attracted intensive research interest in recent ...

2024

Electronic Levels of Excess Electrons in Liquid Water

Alfredo Pasquarello, Francesco Ambrosio, Giacomo Francesco Leonardo Miceli

We provide a consistent description of the electronic levels associated with localized and delocalized excess electrons in liquid water by combining hybrid-functional molecular dynamics simulations with a grand canonical formulation of solutes in aqueous s ...

Amer Chemical Soc2017

Effect of HfO2 dispersoids on the microstructure of a Ni-Cr-Al-Ti superalloy processed by laser-based powder-bed fusion

Christian Leinenbach

The effects of 1 wt% HfO2 nano-dispersoid addition on the microstructure of a high -y' Ni-8.5Cr-5.5Al-1Ti (wt%) model superalloy are investigated after manufacturing via laser-based powder-bed fusion (PBF-LB). Despite their very high melting point, HfO2 di ...

2023

Characterization of untransformed ferrite in 10Cr and 12Cr ODS steels

Roland Logé

Two new ferrito-martensitic oxide dispersion strengthened (ODS) steels reinforced with (Y, Ti, O) nanoparticles were elaborated using a high-energy attritor. The milled powder was consolidated by hot extrusion at 1050 degrees C. The two types of ODS steels ...

ELSEVIER SCI LTD2021

Competitive binding studies of the nucleosomal histone targeting drug, [Ru (eta(6)-p-cymene)Cl-2(pta)] (RAPTA-C), with oligonucleotide-peptide mixtures

Paul Joseph Dyson, Daniel Ortiz Trujillo

Protein crystallography and biochemical assays reveal that the organometallic drug, [Ru(eta(6)-p-cymene)Cl-2(pta)] (RAPTA-C), preferentially binds to nucleosomal histone proteins in chromatin. To better understand the binding mechanism we report here a mas ...

ELSEVIER SCIENCE INC2023