Publications associées à Chemical property

Customized modular multi-material mouthguard and method of making the same

Dominique Pioletti, Naser Nasrollahzadeh Mamaghani, Martin Broome

There is described a mouthguard comprising an externally exposed impact protective region defined by a first material property and configured to cover a front tooth, an internally exposed occlusional cushioning region defined by a second material property ...

2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

A benchmark dataset for machine learning in ecotoxicology

Kristin Schirmer, Marco Baity-Jesi, Fernando Perez Cruz

The use of machine learning for predicting ecotoxicological outcomes is promising, but underutilized. The curation of data with informative features requires both expertise in machine learning as well as a strong biological and ecotoxicological background, ...

Nature Portfolio2023

Simultaneous local sensing of two chemical properties with dual soft probe scanning electrochemical microscopy

Hubert Girault, Andreas Stephan Lesch, Gregorio Bonazza

A new method for the rapid and economic fabrication of dual soft microelectrodes for Soft-Probe-Scanning electrochemical microscopy (Soft-Probe-SECM) and their use for the simultaneous local detection of locally generated species is presented. The process ...

PERGAMON-ELSEVIER SCIENCE LTD2023

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

Poisoning of Mn-Ce/AC catalysts for low-temperature NH3-SCR of NO by K+ and its counter-ions (Cl- /NO3- /SO42- )

Oliver Kröcher, Davide Ferri, Rob Jeremiah G. Nuguid, Jie Yang

Mn-Ce/AC catalysts for low-temperature NH3-SCR of NOx were deliberately loaded with various potassium salts (KCl, KNO3, and K2SO4) to investigate the influence of the counter-ions on the poisoning impact. Whereas K salts poisoning had only marginal impact ...

ELSEVIER2022

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

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

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

Synthetic chemistry with nitrous oxide and triazenes

Iris Roswitha Landman

Nitrous oxide (N2O) has gained much interest because of its physiological effects ("laughing gas") and its negative environmental impact ("greenhouse gas", "ozone-depleting substance"): It has a lifetime of more than 100 years in the atmosphere. Its persis ...

EPFL2022

A microfluidic Braille valve platform for on-demand production, combinatorial screening and sorting of chemically distinct droplets

Christoph Merten, Vida Vafaizadeh, Wenwei Ma

Droplet microfluidics is a powerful tool for a variety of biological applications including single-cell genetics, antibody discovery and directed evolution. All these applications make use of genetic libraries, illustrating the difficulty of generating che ...

NATURE PORTFOLIO2022

Electric metal contacts to monolayer blue phosphorus: electronic and chemical properties

Xiao Zhou, Cheng Chen, Pengfei Ou

The contact nature when monolayer blue phosphorus (blueP) interfaces with three transition metal electrodes (i. e., Pd, Ir, and Pt) was unraveled by the ab initio density functional theory calculations. Specifically, n-type Schottky contact is observed for ...

ELSEVIER2022

The Pristine survey - XVII. The C-19 stream is dynamically hot and more extended than previously thought

Pascale Jablonka, Carmela Lardo

The C-19 stream is the most metal-poor stellar system ever discovered, with a mean metallicity [Fe/H] = -3.38 +/- 0.06. Its low metallicity dispersion (sigma([Fe/H]) < 0.18 at the 95 per cent confidence level) and variations in sodium abundances strongly s ...

OXFORD UNIV PRESS2022

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

Coating Porous MXene Films with Tunable Porosity for High-Performance Solid-State Supercapacitors

Jakob Heier, Sina Abdolhosseinzadeh

Two-dimensional MXenes with their outstanding physical and chemical properties have been extensively used in numerous fields such as electrochemical energy storage, catalysis, and sensing. In these applications, high active surface area and facilitated dif ...

WILEY-V C H VERLAG GMBH2021

Microscale Liquid Metal Conductors for Stretchable and Transparent Electronics

Stéphanie Lacour, Giuseppe Schiavone, Ivan Furfaro, Laurent Mirko Dejace, Haotian Chen

Integrated wearable electronics capable of transducing and transmitting biophysical information on complex and dynamic systems are attracting high interest across the consumer electronics, clinical, and research domains. Gallium and gallium-based liquid me ...

Wiley2021

A general and efficient framework for atomistic machine learning

Félix Benedito Clément Musil

Over the last two decades, many technological and scientific discoveries, ranging from the development of materials for energy conversion and storage through the design of new drugs, have been accelerated by the use of preliminary in silico experiments, to ...

EPFL2021

CO2 chemical transformations using metal-organic frameworks

Serhii Shyshkanov

During the last decades, intensive efforts have been applied to tackle the enormous emissions of CO2 into atmosphere. These efforts include not only developing efficient carbon capture techniques, but also the introduction of new ways to transform the capt ...

EPFL2020

Advancing computational and data-driven methods for the design and discovery of nanoporous materials

Seyedmohamad Moosavi

Metal-organic framework (MOFs) and related nanoporous materials have emerged as promising candidates for a variety of applications, such as gas separation and storage, catalysis, sensing, etc. Their building block structure allows us to generate a huge num ...

EPFL2020

Evaporation of Metals during the Thermal Treatment of Oxide Nanomaterials in Cellulose-Based Matrices

Christian Ludwig, Mohamed Tarik

Like conventional material products, waste is the last stage of the life cycle of engineered nanomaterials, which are then incinerated or stabilized before disposal. However, because of their special physical characteristics, the fate of the thermally trea ...

2020

Development of novel methods and tools to decipher the huntingtin post-translation modifications code

Anass Chiki

Huntington's disease (HD) is a fatal genetic neurodegenerative disorder caused by a CAG repeat expansion in the Huntingtin gene of more than 36 repeats. This repeat is translated into a polyglutamine (polyQ) stretch within the first exon-encoded region of ...

EPFL2020

Aldehyde-Assisted Lignocellulose Fractionation Provides Unique Lignin Oligomers for the Design of Tunable Polyurethane Bioresins

Jeremy Luterbacher, Jean Thierry C Behaghel de Bueren, Florent Emmanuel Héroguel, Raymond Gérard Buser, Chloé Wegmann

Thanks to chemical stabilization, aldehyde-assisted fractionation (AAF) of lignocellulosic biomass has recently emerged as a powerful tool for the production of largely uncondensed lignin. Depolymerization of AAF lignin via ether deavage provides aromatic ...

American Chemical Society2020