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Publications associées (31)

Enriching the Computational Toolbox for Organocatalysis

Simone Gallarati

Organocatalysis has evolved significantly over the last decades, becoming a pillar of synthetic chemistry, but traditional theoretical approaches based on quantum mechanical computations to investigate reaction mechanisms and provide rationalizations of ca ...

EPFL2023

Self-Synchronized Grid Impedance Estimation Unit using Interpolated DFT Technique

Drazen Dujic, Andrea Cervone, Jules Christian Georges Macé

Estimating the impedance of a grid-connected device or of a grid at the point of common coupling is important for evaluating the interaction between them. Impedance measurement involves a perturbation injection device, that perturbs the system, and a measu ...

2023

Warping-Inclusive Kinematic Coupling in Mixed-Dimension Macro Models for Steel Wide Flange Beam Columns

Dimitrios Lignos, Albano António De Abreu E Presa De Castro E Sousa, Alexander Riley Hartloper

A warping-inclusive kinematic coupling method to be used in finite-element analysis of members featuring wide-flange cross sections is proposed in this paper. This coupling method is used in mixed-dimension macromodels that combine continuum and beam-colum ...

2022

Pd(II)-Catalyzed Aminoacetoxylation of Alkenes Via Tether Formation

Jérôme Waser, Stefano Nicolai, Ashis Kumar Das, Thomas Rossolini

A Pd-catalyzed method based on the use of a molecular tether is described for olefin difunctionalization. Enabled by an easily introduced trifluoroacetaldehyde-derived tether, a simultaneous introduction of oxygen and nitrogen heteroatoms across unsaturate ...

2022

Experimental and modeling-based analysis of reaction pathways on catalysts for natural gas engines under periodic lean/rich oscillations

Oliver Kröcher, Davide Ferri, Moyu Wang

Methane (CH4) has the prospective of becoming one of the major energy carriers for heavy-duty mobility, but its catalytic abatement remains a challenge. CH4 abatement reaction pathways were analyzed using targeted periodic lean/rich oscillations, which res ...

ELSEVIER SCIENCE SA2022

Rh-catalyzed C-H Bond Heteroarylation with Hypervalent Iodine Reagents and Pd-Catalyzed Tethered Functionalizations of Carbon-Carbon Multiple Bonds

Ashis Kumar Das

Transition metal-catalyzed C-H activation is a powerful tool for the synthesis of organic building blocks, materials, and natural products. Over the last decade, directing-group-assisted metal-catalyzed C-H functionalization has attracted increasing intere ...

EPFL2022

Resynchronization of islanded unbalanced ADNs: Control, synchrocheck and experimental validation

Mario Paolone, Sherif Alaa Salaheldin Fahmy, Quentin Walger

The problem of securely reconnecting active distribution networks (ADNs) - e.g. microgrids - to their upstream grids at the point of common coupling (PCC) has been extensively discussed by the existing literature. The latter is commonly referred to as resy ...

Elsevier2022

Oxidase-Type C-H/C-H Coupling Using an Isoquinoline-Derived Organic Photocatalyst

Xile Hu, Lei Zhang

Oxidase-type oxidation is an attractive strategy in organic synthesis due to the use of O-2 as the terminal oxidant. Organic photocatalysis can effect metal-free oxidase chemistry. Nevertheless, current methods are limited in reaction scope, possibly due t ...

Wiley-VCH Verlag GmbH2022

Development of Cyclopentadienylcobalt(III) Catalyzed Asymmetric C-H Functionalizations

Kristers Ozols

Transition metal catalyzed C-H activation plays a major role in modern organic chemistry, affording mild, selective and atom-efficient protocols. Most of current developments in the field rely on the use of several precious metals. As a consequence, an int ...

EPFL2022

Palladium-Catalyzed trans-Hydroalkoxylation: Counterintuitive Use of an Aryl Iodide Additive to Promote C-H Bond Formation

Jérôme Waser, Mikus Purins, Ashis Kumar Das, Luca Buzzetti

We report an enantioselective palladium-catalyzed trans-hydroalkoxylation of propargylic amines with a trifluoroacetaldehydederived tether to build chiral oxazolidines. Diastereoselective hydrogenation using a heterogeneous palladium catalyst then gave acc ...

2022

Development of metal-organic frameworks based on N-heterocyclic ligands

Ilia Kochetygov

Metal-organic frameworks (MOFs) have firmly established in the field of porous materials since their early discovery in the 1990s. With a plethora of applications, these materials offer endless possibilities owing to their tunable, modular nature. The vast ...

EPFL2022

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