Publications associées à Équation chimique

Understanding the growth mechanism of BaZrS3 chalcogenide perovskite thin films from sulfurized oxide precursors

Anna Fontcuberta i Morral, Elias Zsolt Stutz, Andrea Giunto, Santhanu Panikar Ramanandan, Mirjana Dimitrievska, Iléane Tiphaine Françoise Marie Lefevre

Barium zirconium sulfide (BaZrS3) is an earth-abundant and environmentally friendly chalcogenide perovskite with promising properties for various energy conversion applications. Recently, sulfurization of oxide precursors has been suggested as a viable sol ...

IOP Publishing Ltd2023

Robustness of Local Predictions in Atomistic Machine Learning Models

Michele Ceriotti, Sanggyu Chong, Federico Grasselli, Chiheb Ben Mahmoud

Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is convenient from a computational perspective, enabling large-scale ML-driven si ...

Amer Chemical Soc2023

Quantifying the Solution Structure of Metal Nanoclusters Using Small-Angle Neutron Scattering

Francesco Stellacci, Stefan Guldin, Zhi Luo, Ye Yang, Huayan Yang

Metal nanoclusters are a unique class of synthetic material, as their crystal structures can be resolved using X-ray diffraction, and their chemical formula can be precisely determinated from mass spectroscopy. However, a complete structure characterizatio ...

Wiley-VCH Verlag GmbH2022

Emergent thermophoretic behavior in chemical reaction systems

Paolo De Los Rios, Shiling Liang, Daniel Maria Busiello

Exposing a solution to a temperature gradient can lead to the accumulation of particles on either the cold or warm side. This phenomenon is known as thermophoresis, and its microscopic origin is still debated. Here, we show that thermophoresis can be obser ...

IOP Publishing Ltd2022

Well-Defined Copper-Based Nanocatalysts for Selective Electrochemical Reduction of CO2 to Ethylene and Ethanol

Raffaella Buonsanti, Ludovic Emile Frédy Zaza, Kevin Rossi

The electrochemical CO2 reduction reaction (CO2RR) holds the promise to revolutionize the chemical industry by producing value-added chemicals and fuels from CO2 and water while storing renewable energy. However, catalyst design still remains one of the ma ...

2022

The not so identical twins: (dis)similarities between reactive electrophile and oxidant sensing and signaling

Yimon Aye, Kuan-Ting Huang

In this tutorial review, we compare and contrast the chemical mechanisms of electrophile/oxidant sensing, and the molecular mechanisms of signal propagation. We critically analyze biological systems in which these different pathways are believed to be mani ...

Royal Society of Chemistry2021

Computer Simulation of the Surface of Aqueous Ionic and Surfactant Solutions

Mária Lbadaoui-Darvas

The surface of aqueous solutions of simple salts was not the main focus of scientific attention for a long while. Considerable interest in studying such systems has only emerged in the past two decades, following the pioneering finding that large halide io ...

AMER CHEMICAL SOC2022

Atomistic dynamics of elimination and nucleophilic substitution disentangled for the F- + CH3CH2Cl reaction

Eduardo Carrascosa Casado

Chemical reaction dynamics are studied to monitor and understand the concerted motion of several atoms while they rearrange from reactants to products. When the number of atoms involved increases, the number of pathways, transition states and product chann ...

NATURE PORTFOLIO2021

Study of He/Ne+Ar, Kr, N2, H2, D2 Chemi-Ionization Reactions by Electron Velocity-Map Imaging

Andreas Osterwalder, Sean Dennis Steven Gordon, Junwen Zou, Silvia Tanteri

The chemi-ionization of Ar, Kr, N2, H2, and D2 by Ne(3P2) and of Ar, Kr, and N2 by He(3S1) was studied by electron velocity map imaging (e-VMI) in a crossed molecular beam experiment. A curved magnetic hexapole was used to state-select the metastable speci ...

2021

Revisiting the concept of extents for chemical reaction systems using an enthalpy balance

Dominique Bonvin, Diogo Filipe Mateus Rodrigues

For the investigation of complex reaction systems, it has been proposed to decouple the various rate processes using a linear time-invariant transformation that is constructed from knowledge of stoichiometry, reaction enthalpies, inlet compositions and tem ...

PERGAMON-ELSEVIER SCIENCE LTD2020

Non-equilibrium kinetics and trajectory thermodynamics of synthetic molecular pumps

Cristian Pezzato

A major goal in the design of synthetic molecular machines is the creation of pumps that can use the input of energy to transport material from a reservoir at low chemical potential to a different reservoir at higher chemical potential, thereby forming and ...

ROYAL SOC CHEMISTRY2020

Classification of Metal-Based Drugs according to Their Mechanisms of Action

Paul Joseph Dyson

Metal-based drugs and imaging agents are extensively used in the clinic for the treatment and diagnosis of cancers and a wide range of other diseases. The current clinical arsenal of compounds operate via a limited number of mechanisms, whereas new putativ ...

CELL PRESS2020

Mechanistic Studies of Two Ni-Catalyzed Reactions: Reductive Amidation of Esters with Nitroarenes and Hydrosilylation of Alkenes

Marten Leendert Ploeger

Mechanistic investigations into homogeneously catalyzed reactions are essential for the fur-ther development of synthetic methodologies. Insights in the overall reaction pathway and vital steps such as the rate-determining and selectivity-determining steps ...

EPFL2020

Mechanisms of the Heterogeneously Catalyzed Reaction of CO2 Hydrogenation on Transition Metal Surfaces

Kun Zhao

Renewable energy supply and energy storage in a closed materials cycle are the urgent global challenges of the 21st century. Carbon dioxide (CO2) hydrogenation over catalysts is a method to produce synthetic fuels from renewable energy in a CO2 neutral cyc ...

EPFL2020

Getting the Right Grip? How Understanding Electrophile Selectivity Profiles Could Illuminate Our Understanding of Redox Signaling

Yimon Aye, Lingxi Wang

Recent Advances: Herein, we focus on the first step of this process, electrophile sensing. Electrophile sensing is typically a deceptively simple reaction between the thiol of a protein cysteine, of which there are around 200,000 in the human proteome, and ...

MARY ANN LIEBERT, INC2020

Discovery of a self-healing catalyst for the hydrolytic dehydrogenation of ammonia borane

Emad Oveisi, Mounir Driss Mensi, Fatmah Ebrahim, Kyriakos Stylianou, Ngoc Tú Nguyên, Andrzej Gladysiak, Bardiya Valizadeh, Fatma Pelin Uran

Sustainable catalysts based on earth-abundant elements are considered as economical alternatives to precious-metal-bearing catalysts and could be impactful for many applications. Self-healing sustainable catalysts, which in addition to their 'green' charac ...

Royal Society of Chemistry2019

Real-Time Imaging and Quantification of Peptide Uptake in Vitro and in Vivo

Elena Goun, Hacer Karatas, Aleksey Yevtodiyenko, Tamara Maric, Pier Luca D'Alessandro

Peptides constitute an important class of drugs for the treatment of multiple metabolic, ontological, and neurodegenerative diseases, and several hundred novel therapeutic peptides are currently in the preclinical and clinical stages of development. Howeve ...

AMER CHEMICAL SOC2019

Direct Synthesis of Selenium Nanowire Mesh on a Solid Substrate and Insights into Ultrafast Photocarrier Dynamics

Jacques-Edouard Moser, Fabien Sorin, Wei Yan, Andrés Burgos Caminal

Selenium (Se) nanowires have generated much interest both for the fundamental understanding of crystal formation and growth and for technological applications in optoelectronics, imaging, piezoelectricity, catalysis, and energy harvesting and storage. Seve ...

2018

On decoupling rate processes in chemical reaction systems - Methods and applications

Dominique Bonvin, Julien Léo Billeter, Michael Amrhein, Diogo Filipe Mateus Rodrigues

Models of chemical reaction systems can be complex as they need to include information regarding the reactions and the mass and heat transfers. The commonly used state variables, namely, concentrations and temperatures, express the interplay between many p ...

2018

Extent Computation under Rank-deficient Conditions

Dominique Bonvin, Julien Léo Billeter

The identification of kinetic models can be simplified via the computation of extents of reaction on the basis of invariants such as stoichiometric balances. With extents, one can identify the structure and the parameters of reaction rates individually, wh ...

2017