Concept

Simplified Molecular Input Line Entry Specification

Publications associées (23)

Ni-Based Nanoparticles Catalyzed Hydrodeoxygenation of Ketones, Ethers, and Phenols to (Cyclo) Aliphatic Compounds

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

Catalytic hydrodeoxygenation is of prime importance in the valorization of biomass-based feedstocks to produce essential chemicals and fuels. To carry out this process in a more cost-effective and sustainable manner, the use of 3D-metal-based nanostructure ...

Washington2023

Kernel Methods and Similarity Learning Applied in Computational Chemistry

Raimon Fabregat I De Aguilar-Amat

Over the last two decades, data-powered machine learning (ML) tools have profoundly transformed numerous scientific fields. In computational chemistry, machine learning applications have permitted faster predictions of chemical properties and provided powe ...

EPFL2022

Chemiscope: interactive structure-property explorer for materials and molecules

Michele Ceriotti, Guillaume André Jean Fraux

The number of materials or molecules that can be created by combining different chemical elements in various proportions and spatial arrangements is enormous. Computational chemistry can be used to generate databases containing billions of potential struct ...

2020

A computer-based prediction platform for the reaction of ozone with organic compounds in aqueous solution: kinetics and mechanisms

Urs von Gunten, Minju Lee, Kathrin Fenner

Ozonation of secondary wastewater effluents can reduce the discharge of micropollutants by transforming their chemical structures. Therefore, a better understanding of the formation of transformation products during ozonation is important. In this study, a ...

Royal Soc Chemistry2017

On the functional group composition of organic aerosol

Giulia Ruggeri

Atmospheric aerosol is ubiquitous and its impact on climate and health has not been fully understood yet. Multiple diverse processes and sources lead to atmospheric aerosol formation and emission and this reflects on its heterogeneity in chemical compositi ...

EPFL2017

Bond Graph Model Representation of a New Reciprocating Finned Air Compressor

Alfred Rufer, Mahbod Heidari

A new finned reciprocating air compressor model is developed recently for compressed air energy storage. First the mechanism of operation of the new compressor is described. The complexity of the design encouraged us to develop the model based on the bond ...

2014

Multiple Dual C–Cl Isotope Patterns Associated with Reductive Dechlorination of Tetrachloroethene

Christof Holliger, Julien Maillard, Géraldine Florence Buttet

Dual isotope slopes are increasingly used to identify transformation pathways of contaminants. We investigated if reductive dechlorination of tetrachloroethene (PCE) by consortia containing bacteria with different reductive dehalogenases (rdhA) genes can l ...

Amer Chemical Soc2014

Numerical investigations of the dynamics of the full load vortex rope in a Francis turbine.

François Avellan, Andres Müller, Nicolas Ruchonnet, Olivier Braun, Adrien Taruffi

The draft tube vortex rope occurring in Francis Turbines at full load is a potential cause of severe system instabilities, limiting the operating range of concerned hydro power plants. Studies focusing on physical mechanisms [1], methods for stability asse ...

2013

Modelling oriented investigations of primary radiation damage in ultra high purity Fe and FeCr alloys

Anna Prokhodtseva

In the quest of the structural materials for the future fusion reactor, it has been shown that ferritic/martensitic (F/M) steels are very promising candidates, with a good radiation resistance in terms of damage accumulation in the microstructure relative ...

EPFL2013

The Transient Photocurrent and Photovoltage Behavior of a Hematite Photoanode under Working Conditions and the Influence of Surface Treatments

Michael Graetzel, Kevin Sivula, Florian Le Formal

Hematite (alpha-Fe2O3) is widely recognized as a promising candidate for the production of solar fuels via water splitting, but its intrinsic optoelectronic properties have limited its performance to date. In particular, the large electrochemical overpoten ...

American Chemical Society2012

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