Publications associées à Chimie

Augmenting large language models with chemistry tools

Philippe Schwaller, Oliver Tobias Schilter, Andres Camilo Marulanda Bran, Carlo Baldassari

Large language models (LLMs) have shown strong performance in tasks across domains but struggle with chemistry-related problems. These models also lack access to external knowledge sources, limiting their usefulness in scientific applications. We introduce ...

Nature Portfolio2024

Surface segregation in high-entropy alloys from alchemical machine learning

Michele Ceriotti, Guillaume André Jean Fraux, Arslan Mazitov, Sandip De, Nataliya Lopanitsyna

High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development of novel heterog ...

Iop Publishing Ltd2024

X-ray chemical imaging for assessing redox microsites within soils and sediments

Meret Aeppli, Vincent Noel

Redox reactions underlie several biogeochemical processes and are typically spatiotemporally heterogeneous in soils and sediments. However, redox heterogeneity has yet to be incorporated into mainstream conceptualizations and modeling of soil biogeochemist ...

Frontiers Media Sa2024

Hybrid organic/metal-oxide shells on semiconductor nanocrystals via colloidal atomic layer deposition

Ona Segura Lecina

The escalating energy demand and the imperative necessity to reduce the carbon footprint require transformative approaches to energy conversion. Materials chemistry plays a pivotal role in addressing these global challenges by developing novel materials fo ...

EPFL2024

The Mn(VII)-H2O2 oxidation process: Abatement of electron-deficient N-containing organic compounds

Urs von Gunten, Ke Xu

Chemical oxidants applied in water treatment are electrophiles, which preferentially attack sites with higher electron density. This typically results in less efficient oxidative abatement of organic compounds with electronwithdrawing substituents. In this ...

Elsevier Science Sa2024

Heterogeneous catalysis via light-heat dual activation: A path to the breakthrough in C1 chemistry

Bingqiao Xie

A hybrid photothermal catalytic system, which combines both the photochemical (light) and thermal (heat) activation pathways over a bifunctional catalyst, has demonstrated remarkable levels of reaction activity and selectivity when compared with individual ...

Cell Press2024

Nanomole-scale photochemical thiol-ene chemistry for high-throughput late-stage diversification of peptide macrocycles

Mischa Schüttel, Alexander Lund Nielsen, Mark Daniel Nolan

The photochemical thiol-ene reaction is an efficient method for rapid and chemoselective formation of thioether linkages under mild conditions. It has found widespread use in small-molecule synthesis as well as peptide and protein chemistry. While high-thr ...

WILEY2023

The Societal and Scientific Importance of Inclusivity, Diversity, and Equity in Machine Learning for Chemistry

Daniel Probst

While the introduction of practical deep learning has driven progress across scientific fields, recent research highlighted that the requirement of deep learning for ever-increasing computational resources and data has potential negative impacts on the sci ...

2023

Accelerated Workflow for Antiperovskite-based Solid State Electrolytes

Andrea Fedrigucci, Ivano Eligio Castelli

We developed and implemented a multi-target multi-fidelity workflow to explore the chemical space of antiperovskite materials with general formula X(3)BA (X=Li, Na, Mg) and Pm-3m space group, searching for stable high-performance solid state electrolytes f ...

WILEY-V C H VERLAG GMBH2023

Aiming beyond slight increases in accuracy

Daniel Probst

Owing to the diminishing returns of deep learning and the focus on model accuracy, machine learning for chemistry might become an endeavour exclusive to well-funded institutions and industry. Extending the focus to model efficiency and interpretability wil ...

NATURE PORTFOLIO2023

Updates on moleculARweb, the Swiss Portal for Chemistry and Structural Biology Education Using Augmented and now also Virtual Reality

Luciano Andres Abriata, Fabio Jose Cortes Rodriguez

We present a new activity on the moleculARweb plat-form on molecular symmetry elements, two more languages, a new marker-less augmented reality mode, and a new virtual reality tool for VR headsets. ...

SWISS CHEMICAL SOC2023

A Simple, Transition Metal Catalyst-Free Method for the Design of Complex Organic Building Blocks Used to Construct Porous Metal-Organic Frameworks

Wendy Lee Queen, Jordi Espin Marti, Till Marian Schertenleib, Nazanin Taheri, Ilia Kochetygov, Anita Justin, Jocelyn Richard Roth, Sophia Alessandra Pache

The design of metal-organic frameworks (MOFs) having large pore sizes and volumes often requires the use of complex organic ligands, currently synthesized using costly and time-consuming palladium-catalyzed coupling chemistry. Thus, in the present work, a ...

Wiley-VCH Verlag GmbH2023

Synthesis and Characterization of Functionalized Spacer Cations for the Incorporation in Layered Perovskites

Simon Nussbaum

Layered hybrid organic-inorganic perovskite (LHOIP) materials are an emerging class of semiconductors endorsed as a more stable alternative compared to the more widely investigated 3D hybrid organic-inorganic halide perovskites (HOIP). Consisting of altern ...

EPFL2023

Flexible Silk-Based Graphene Bioelectronics For Wearable Multimodal Physiological Monitoring

Ata Jedari Golparvar

We introduce a skin-inspired epidermal bioelectronic patch (EBP) with unprecedented integration of graphene on silk with a facile and cost-effective fabrication process, excluding complex ink formulation. We advance the state-of-the-art by directly screen- ...

IEEE2023

Organic Chemistry and Synthesis Rely More and More upon Catalysts

Pierre Vogel

A few months before the COVID-19 pandemic, Pierre Vogel and Kendall N. Houk published with a new textbook Wiley-VCH, "Organic Chemistry: Theory, Reactivity, and Mechanisms in Modern Synthesis", with a foreword from the late Roberts H. Grubbs. The book demo ...

MDPI2022

cell2mol: encoding chemistry to interpret crystallographic data

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, 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

De Novo Crystal Structure Determination from Machine Learned Chemical Shifts

David Lyndon Emsley, Albert Hofstetter, Manuel Cordova, Martins Balodis

Determination of the three-dimensional atomic-level structure of powdered solids is one of the key goals in current chemistry. Solid-state NMR chemical shifts can be used to solve this problem, but they are limited by the high computational cost associated ...

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

Diurnal evolution of negative atmospheric ions above the boreal forest: from ground level to the free troposphere

Lubna Dada

At SMEAR II research station in Hyytiala, located in the Finnish boreal forest, the process of new particle formation and the role of ions has been investigated for almost 20 years near the ground and at canopy level. However, above SMEAR II, the vertical ...

Copernicus GmbH2022

Landing Proteins on Graphene Trampoline Preserves Their Gas-Phase Folding on the Surface

Klaus Kern, Stephan Rauschenbach, Sven Alexander Szilagyi, Hannah Julia Ochner

Molecule-surface collisions are known to initiate dynamics that lead to products inaccessible by thermal chemistry. These collision dynamics, however, have mostly been examined on bulk surfaces, leaving vast opportunities unexplored for molecular collision ...

AMER CHEMICAL SOC2023