Reaction between propargyl radical and 1,3-butadiene to form five to seven membered rings. Theoretical study

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Gas/Surface reactions probed by reflection absorption infrared spectroscopy

In my thesis, I present an investigation of the dissociation reactions of gas phase molecules on single crystal metal surfaces studied by a molecular beam in combination with Reflection Absorption Infrared Spectroscopy (RAIRS). Two gas/surface systems were ...

EPFL2023

A Cobalt Nanocatalyst for the Hydrogenation and Oxidative Dehydrogenation of N-heterocycles

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

Catalytic hydrogenation and oxidative dehydrogenation of N-heterocycles to produce tetrahydroquinoline and quinoline derivatives are important reactions of particular importance in the agrochemical and pharmaceutical industries. Herein, we report earth-abu ...

Wiley-VCH Verlag2023

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Sara Bonella, Fabio Pietrucci, David Daniel Girardier

Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

Aip Publishing2023

Expanding computational biochemistry towards complex and non-natural compounds

Anastasia Sveshnikova

In the beginning was the metabolism. The biochemical processes that make life possible transformed the soup of chemicals into the life on Earth we know today. Since then, living organisms have evolved, and life on Earth has become more complex. Living orga ...

EPFL2023

Photocatalyzed [2σ + 2σ] and [2σ + 2π] Cycloadditions for the Synthesis of Bicyclo[3.1.1]heptanes and 5- or 6-Membered Carbocycles

Jérôme Waser, Matthew Wodrich, André Bossonnet

We report the use of photocatalysis for the homolytic ring-opening of carbonyl cyclopropanes. In contrast to previous studies, our approach does not require a metal cocatalyst or a strong reductant. The carbonyl cyclopropanes can be employed for both [2σ + ...

2023

Highly Ordered and Thermally Stable FeRh Cluster Superlattice on Graphene for Low-Temperature Catalytic CO Oxidation

Harald Brune, Jean-Guillaume De Groot, Hao Yin

We report on bimetallic FeRh clusters with a narrow size-distribution grown on graphene on Ir(111) as a carbon-supported model catalyst to promote low-temperature catalytic CO oxidation. By combining scanning tunneling microscopy with catalytic performance ...

WILEY-V C H VERLAG GMBH2022

Synthesis of polycyclic aminal heterocycles via decarboxylative cyclisation of dipeptide derivatives

Jérôme Waser, Eliott Hugo Joran Le Du, Emma Gabrielle Louise Robert

An oxidative-decarboxylative intramolecular cyclisation of dipeptide derivatives is reported. This transformation is promoted by phenyl iodine(iii) diacetate (PIDA) in combination with BF3 center dot OEt2. The reaction gives access to a variety of valuable ...

Royal Society of Chemistry2022

The influence of sulfate addition on hydration kinetics and C-S-H morphology of C3S and C3S/C(3)A systems

Karen Scrivener, Franco Alberto Zunino Sommariva

A comprehensive understanding of hydration kinetics, sulfate requirement and phase assemblage of Portland cement is crucial for further optimization of early-age performance, especially when part of cement is replaced by mineral additions in blended cement ...

Pergamon-Elsevier Science Ltd2022

Ozonation of organic compounds in water and wastewater: A critical review

Urs von Gunten, Sung Eun Lim

Ozonation has been applied in water treatment for more than a century, first for disinfection, later for oxidation of inorganic and organic pollutants. In recent years, ozone has been increasingly applied for enhanced municipal wastewater treatment for eco ...

PERGAMON-ELSEVIER SCIENCE LTD2022

(4+3) Annulation of Donor-Acceptor Cyclopropanes and Azadienes: Highly Stereoselective Synthesis of Azepanones

Jérôme Waser, Stefano Nicolai

Azepanes are important seven-membered heterocycles, which are present in numerous natural and synthetic compounds. However, the development of convergent synthetic methods to access them remains challenging. Herein, we report the Lewis acid catalyzed (4+3) ...

Wiley-VCH Verlag GmbH2022

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Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Harmina Vejayan

EPFL2023

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Sara Bonella, Fabio Pietrucci, David Daniel Girardier

Aip Publishing2023

Photocatalyzed [2σ + 2σ] and [2σ + 2π] Cycloadditions for the Synthesis of Bicyclo[3.1.1]heptanes and 5- or 6-Membered Carbocycles

Jérôme Waser, Matthew Wodrich, André Bossonnet

2023