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Related publications (30)

Influence of model uncertainty and long term deformations in action effects calculation in reinforced concrete structures

Most codes of practice adopt a semi probabilistic design approach for the dimensioning and assessment of structures. Accordingly, structural safety is ensured by performing limit state verifications using design values determined with adequately calibrated ...

EPFL2024

Computational Studies for the Design of Metalloenzyme Mimics

Guido Frisari

At present, there is no general standard automated method for engineering metalloenzymes, industrially-relevant systems able to catalyze environmentally friendly reactions. One of the most studied natural metalloenzymes is the second isoform of human carbo ...

EPFL2023

Tuning the reactivity of uranium towards small molecules in multimetallic complexes

Nadir Jori

One of the main goals of organometallic chemistry in the last decades was the activation of small molecule in mild reaction conditions. Even though multiple examples of catalytic cycles able to produce fine chemicals from cheap and abundant sources using t ...

EPFL2023

Using Complex Hydrides for Hydrogen Storage and Direct Borohydride Fuel Cells for Electricity Production

Youngdon Ko

Hydrogen storage and utilization are the technologies to achieve carbon-neutral energy systems with renewable energy sources. Among the various materials that have been investigated, complex hydrides are a material exhibiting high gravimetric hydrogen dens ...

EPFL2023

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Luca Binci

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

EPFL2023

New Cu (I) complexes as catalyst for "click" reaction: An experimental and computational study

Farzaneh Fadaei Tirani

In this work, two novel well-defined Cu (I) complexes of a Schiff base ligand are described. For this purpose, N, N '-bis (trans-cinnamaldehyde) ethylenediimine [C20H20N2] (L) and Cu (I) complex of the type [CuC20H20N2)PPh3Cl] (C1) and [Cu(C20H20N2)PPh3Br] ...

WILEY2023

Computational design and additive manufacturing of electromagnetic coils

Adrien Jean-Michel Thabuis

The modern world is heavily reliant on electromagnetic devices to convert mechanical energy into electrical energy and vice versa. These devices are fundamental to powering our society, and the growing need for automated production lines and electrified tr ...

EPFL2023

How to Make Elastomers Piezoelectric?

Frank Nüesch, Francis Owusu

Piezoelectrics play a significant role in modern electronics and electric devices. Thermal or mechanical stress on such materials induces a change in polarization generating an electric response, which is the sole effect of why they are so interesting. How ...

Wiley2023

Synthesis of polysiloxane elastomers modified with sulfonyl side groups and their electromechanical response

Holger Frauenrath, Yauhen Sheima

Dielectric elastomer transducers are elastic capacitors that respond to mechanical or electrical stress. They can be used in applications such as millimeter-sized soft robots and harvesters of the energy contained in ocean waves. The dielectric component o ...

Royal Society of Chemistry2023

Renewable Energy Integration and Waste Heat Recovery for the Production of Sustainable Jet Fuel and Decarbonization of Industrial Heating Applications

François Maréchal, Daniel Alexander Florez Orrego, Meire Ellen Gorete Ribeiro Domingos

The process synthesis and optimization methods used in this work include simulation of biomass gasification, hydrogen and synthetic natural gas production, and jet fuel production via a Fisher Tropsch unit. An energy integration approach, carried out by th ...

American Institute of Chemical Engineering2023

An Overview of Heterogeneous Catalysts Based on Hypercrosslinked Polystyrene for the Synthesis and Transformation of Platform Chemicals Derived from Biomass

Lioubov Kiwi

Platform chemicals, also known as chemical building blocks, are substances that serve as starting materials for the synthesis of various value-added products, which find a wide range of applications. These chemicals are the key ingredients for many fine an ...

MDPI2023

Metal Catalysts for the Electrochemical Reduction of CO2

Cedric David Koolen

The world by and large has adopted the The Paris Agreement, which commits any signing party to cut greenhouse emissions drastically and prevent global heating above 2 °C beyond pre-industrial levels. For this ambitious goal to be met, ratifying states need ...

EPFL2023

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

Paul Joseph Dyson, Yelin Hu, 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

High Permittivity Siloxanes as Promising Materials for Dielectric Elastomer Transducers: From Synthesis to Application

Yauhen Sheima

The speed of change in the modern world is impressive. Within the last 50 years, many devices and technologies have significantly transformed their appearance, intrinsic characteristics and improved their performance. Computers have changed from the size o ...

EPFL2022

Influence of sustained loading on resistance and deformation capacity of reinforced concrete members in compression

Aurelio Muttoni, Miguel Fernández Ruiz, Xhemsi Malja

As acknowledged explicitly or implicitly in most of current design codes, a high level of sustained loading has a detrimental effect on the concrete compressive strength. However, its beneficial effect in terms of deformation capacity is neglected in most ...

ERNST & SOHN2022

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

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

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

A complete description of thermodynamic stabilities of molecular crystals

Venkat Kapil, Edgar Albert Engel

Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free energy differenc ...

National Academy of Sciences2022

cell2mol: encoding chemistry to interpret crystallographic data

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Sergio Vela Llausi, Yuri Cho

The creation and maintenance of crystallographic data repositories is one of the greatest data-related achievements in chemistry. Platforms such as the Cambridge Structural Database host what is likely the most diverse collection of synthesizable molecules ...

NATURE PORTFOLIO2022

On the scale dependence in the dynamics of frictional rupture: Constant fracture energy versus size-dependent breakdown work

Marie Estelle Solange Violay, François Xavier Thibault Passelègue, Fabian Barras, Mathias Alexandre David Lebihain, Federica Paglialunga

Potential energy stored during the inter-seismic period by tectonic loading around faults is released during earthquakes as radiated energy, frictional dissipation and fracture energy. The latter is of first importance since it is expected to control the n ...

2022

Mapping Catalyst‐Solvent Interplay in Competing Carboamination/Cyclopropanation Reactions

Anne-Clémence Corminboeuf, Nicolai Cramer, Matthew Wodrich, Simone Gallarati, Lukasz Piotr Wozniak, Miyeon Chang

Group 9 metals, in particular Rh III complexes with cyclopentadienyl ligands, are competent C–H activation catalysts. Recently, a Cp*Rh III catalyzed reaction of alkenes with N -enoxyphthalimides showed divergent outcome based on the solvent, with carboami ...

2022