On machine learning force fields for metallic nanoparticles

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Supported Co-based catalysts exhibit promising catalytic activities in the oxygen evolution reaction (OER) during alkaline water electrolysis. Surface functionalization of the support modulates the dispersion of the catalysts and their interaction with the ...

Federated Learning (FL) has gained considerable attention recently, as it allows clients to cooperatively train a global machine learning model without sharing raw data. However, its performance can be compromised due to the high heterogeneity in clients' ...

In aqueous solutions, a charged surface causes the redistribution of nearby ions. The ion layers formed are known as the electrical double layer (EDL), and are widespread in many systems involving electrochemistry, colloidal science, biomedicine, and energ ...

High-throughput generation of large and consistent ab initio data combined with advanced machine-learning techniques are enabling the creation of interatomic potentials of near ab initio quality. This capability has the potential of dramatically impacting ...

Understanding cognitive processes in the brain demands sophisticated models capable of replicating neural dynamics at large scales. We present a physiologically inspired speech recognition architecture, compatible and scalable with deep learning frameworks ...

Understanding the behavior of surfactants at interfaces is crucial for many applications in materials science and chemistry. Optical tweezers combined with trajectory analysis can become a powerful tool for investigating surfactant characteristics. In this ...

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 ...

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

Organocatalysis has evolved significantly over the last decades, becoming a pillar of synthetic chemistry, but traditional theoretical approaches based on quantum mechanical computations to investigate reaction mechanisms and provide rationalizations of ca ...

Plasmonic photochemistry has a large potential to replace energy-intensive chemical processes with low-temperature, low-pressure light-driven chemical reactions. Plasmonic nanostructures have emerged as promising photocatalysts with exceptional and tunable ...

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] ...

Analysis of single-cell datasets generated from diverse organisms offers unprecedented opportunities to unravel fundamental evolutionary processes of conservation and diversification of cell types. However, interspecies genomic differences limit the joint ...

Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...

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 ...

Time-resolved electron microscopy has made significant progress in recent years, with some groups now working on instruments that offer attosecond temporal resolution. While much of the research in the field revolves around the improvement of temporal reso ...

Magnetic manipulation is a method used for biomedical applications to remotely control micro-robots in a contactless manner. The electromagnet manipulator should control a magnetic field with 3 degrees of freedom inside a region of interest. In various cas ...

Disclosed herein are peptide-grafted compounds that irreversibly deactivate bacteriophages or influenza virus depending on the peptide and remain safe for bacteria and mammalian cells. The active compounds comprise a core (cyclodextrin or gold nanoparticle ...

Bird's eye view (BEV) representation has emerged as a dominant solution for describing 3D space in autonomous driving scenarios. However, objects in the BEV representation typically exhibit small sizes, and the associated point cloud context is inherently ...

Carbohydrates are the most abundant organic material on Earth and the structural "material of choice" in many living systems. Nevertheless, design and engineering of synthetic carbohydrate materials presently lag behind that for protein and nucleic acids. ...

Methods based on Contrastive Language-Image Pre-training (CLIP) are nowadays extensively used in support of vision-and-language tasks involving remote sensing data, such as cross-modal retrieval. The adaptation of CLIP to this specific domain has relied on ...

On machine learning force fields for metallic nanoparticles

Chattez avec Graph Search

Understanding the role of surface oxygen-containing functional groups on carbon-supported cobalt catalysts for the oxygen evolution reaction

Rethinking Personalized Client Collaboration in Federated Learning

Second harmonic scattering of nanoparticles: A journey into the electrical double layer

Machine-learned interatomic potentials: Recent developments and prospective applications

Exploring neural oscillations during speech perception via surrogate gradient spiking neural networks

Trap-and-Track for Characterizing Surfactants at Interfaces

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

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Enriching the Computational Toolbox for Organocatalysis

Plasmonic Nanostructures for Photocatalysis: Material, Photonic and Electronic Effects

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

Toward universal cell embeddings: integrating single-cell RNA-seq datasets across species with SATURN

Universal machine learning for the response of atomistic systems to external fields

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

Towards near-atomic resolution imaging of microsecond nanoscale dynamics

Topology Optimization of an Electromagnet Manipulator for 3D Uniform Magnetic Field Generation

Virucidal compounds and use thereof

IS-Fusion: Instance-Scene Collaborative Fusion for Multimodal 3D Object Detection

Visualizing Chiral Interactions in Carbohydrates Adsorbed on Au(111) by High-Resolution STM Imaging

Multilingual Vision-Language Pre-training for the Remote Sensing Domain