Publications related to 2-(Trifluoromethyl)indoles via Pd(0)-Catalyzed C(sp(3))-H Functionalization of Trifluoroacetimidoyl Chlorides

Adapting Haptic Feedback for Guided Meditation

Nicolas Henchoz, Cédric Duchene, Andreas Sonderegger, Romain Simon Collaud, Emily Clare Groves, Yoann Pierre Douillet

Technology supporting meditation is a multimillion-dollar market that continues to grow. There is also strong academic interest to understand and improve the impact technology can have for the user experience of practitioners. However, little work investig ...

2023

A general and robust Ni-based nanocatalyst for selective hydrogenation reactions at low temperature and pressure

Paul Joseph Dyson, Yelin Hu, Matthias Beller, Mingyang Liu

Catalytic hydrogenations are important and widely applied processes for the reduction of organic compounds both in academic laboratories and in industry. To perform these reactions in sustainable and practical manner, the development and applicability of n ...

Amer Assoc Advancement Science2023

Anisotropic In-Plane strain engineering Ni(OH)2 to activate alkaline hydrogen evolution reaction

Chao Yang, Kangning Zhao

Realizing a hydrogen economy strongly requires alkaline water electrolysis to achieve large-scale generation of H2, but lacks stable and efficient catalysts. The insufficient active sites in Ni(OH)2 impair the catalytic performance of alkaline HER. Herein, ...

ELSEVIER SCIENCE SA2023

Streamlined Alkylation via Nickel-Hydride-Catalyzed Hydrocarbonation of Alkenes

Xile Hu, Zhikun Zhang, Srikrishna Bera, Chao Fan

Compounds rich in sp(3)-hybridized carbons are desirable in drug discovery. Nickel-catalyzed hydrocarbonation of alkenes is a potentially efficient method to synthesize these compounds. By using abundant, readily available, and stable alkenes as pro-nucleo ...

2022

Game-theoretic Mechanisms for Eliciting Accurate Information

Boi Faltings

Artificial Intelligence often relies on information obtained from others through crowdsourcing, federated learning, or data markets. It is crucial to ensure that this data is accurate. Over the past 20 years, a variety of incentive mechanisms have been dev ...

2022

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

Anne-Clémence Corminboeuf, Alberto Fabrizio, Puck Elisabeth van Gerwen, Sergio Vela Llausi, Simone Gallarati, Rubén Laplaza Solanas

The automated construction of datasets has become increasingly relevant in computational chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down strategies for the curation of organometallic complexes libraries, the fi ...

ROYAL SOC CHEMISTRY2022

Radical Alkynylations with EthynylBenziodoXolones: From Photocatalysis to Direct Excitation

Jérôme Waser, Stephanie Grace Elizabeth Amos

Ethynylbenziodoxolones (EBXs) have recently emerged as potent reagents for the alkynylation of radicals. Their combination with photocatalysis allows the synthesis of valuable alkynes at room temperature. Herein, we discuss two photomediated strategies for ...

2022

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

Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Shubhajit Das, Rubén Laplaza Solanas

The immobilization of molecular catalysts imposes spatial constraints on their active site. We reveal that in bifunctional catalysis such constraints can also be utilized as an appealing handle to boost intrinsic activity through judicious control of the a ...

Wiley-VCH Verlag GmbH2022

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

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

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

A Functional Perspective on Information Measures

Amedeo Roberto Esposito

Since the birth of Information Theory, researchers have defined and exploited various information measures, as well as endowed them with operational meanings. Some were born as a "solution to a problem", like Shannon's Entropy and Mutual Information. Other ...

EPFL2022

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

Emission reduction by targeted transient operations in three-way catalysts for heavy-duty natural gas applications

Moyu Wang

To curb the severe effects of climate change, our society needs to radically reduce its CO2 footprint. For the heavy-duty sector, where electrification is difficult, alternative fuels can be the solution. Methane-fueled engines have lower energy-specific C ...

EPFL2022

Catalytic enantioselective Pictet-Spengler reaction of carbonyl compounds: Development and application to the asymmetric total synthesis of indole alkaloids

Rémi Julien Sylvain Andres

This thesis consists in an extensive study about the enantioselective Pictet-Spengler reaction (EPSR) and its application to the total synthesis of monoterpene indole alkaloids (MIAs). The general introduction presents the literature background about this ...

EPFL2022

Learning the Exciton Properties of Azo-dyes

Anne-Clémence Corminboeuf, Alberto Fabrizio, Sergio Vela Llausi, Ksenia Briling

The ab initio determination of electronic excited state (ES) properties is the cornerstone of theoretical photochemistry. Yet, traditional ES methods become impractical when applied to fairly large molecules, or when used on thousands of systems. Machine l ...

AMER CHEMICAL SOC2021

Development of remote C-H bond functionalization of redox-active alcohol derivatives and oxidative transformations under photoredox catalysis

Alexandre Julien Florent Leclair

The development of radical-based remote C(sp3)-H functionalizations of redox-active alcohol derivatives, oxidative cycloaddition and rearrangement transformations under visible light photocatalysis constitute the basis of this thesis. The first chapter des ...

EPFL2021

Gaussian Process Regression for Materials and Molecules

Michele Ceriotti, David Mark Wilkins

We provide an introduction to Gaussian process regression (GPR) machinelearning methods in computational materials science and chemistry. The focus of the present review is on the regression of atomistic properties: in particular, on the construction of in ...

AMER CHEMICAL SOC2021

Global Frobenius liftability I

Maciej Emilian Zdanowicz

We formulate a conjecture characterizing smooth projective varieties in positive characteristic whose Frobenius morphism can be lifted modulo p(2)-we expect that such varieties, after a finite stale cover, admit a toric fibration over an ordinary abelian v ...

2021

Molecular Volcano Plots: Tools for Rationalizing and Predicting the Performance of Homogeneous Catalysts

Boodsarin Sawatlon

The generation of catalyst design tools is important for developing both economically and environmentally friendly reactions. This thesis focuses on the use and development of such a tool, molecular volcano plots, which have the ability to estimate catalyt ...

EPFL2021

Construction of Functional Superhydrophobic Biochars as Hydrogen Transfer Catalysts for Dehydrogenation of N-Heterocycles

Feng Zhou, Zhaowen Dong

To endow metal-free materials with the high catalytic activity that is typically featured by a metal-based catalyst is yet a constant pursuit in the field of catalytic chemistry. In this work, novel functional biochars (DCNs) were prepared from wheat straw ...

AMER CHEMICAL SOC2021