Results 211 to 220 of about 166,305,928 (302)

HEA-Bench: An AI-Agent-Optimized Calculator of High-Entropy Alloy and Oxide Descriptors and Phase-Prediction Rules. [PDF]

Materials (Basel)
Fieser D, Dewanjee U, Hu A.
europepmc   +1 more source

3D Printed Ordered Porous Architectures of Functional Metal Tellurides for Ultra High Mass‐Loaded Ammonium‐Ion Batteries

Advanced Energy Materials, EarlyView.
Aqueous ammonium‐ion batteries (AAIBs) are emerging as promising alternatives for next‐generation energy storage. To overcome the limited ion diffusion associated with ultrahigh mass‐loading electrodes, this work develops a 3D‐printed porous conductive electrode of metal‐telluride fabricated via selective laser melting technique.
Puja De, Petr Lazar, Michal Otyepka, Jakub Mesicek, Jiri Hajnys, Martin Pumera   +5 more
wiley   +1 more source

Green Synthesis, Characterization, and the Prediction of Its Thermochemical Properties of the Isomers 3,4- and 3,5-Bis(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)benzoic Acid. [PDF]

ACS Omega
Espinosa-Morales D, Díaz-Sánchez F, Sáenz de Miera-Ramos MJ, García-Castro MA, Gutiérrez-Gámez LH, Paraguay-Delgado F.   +5 more
europepmc   +1 more source

A Comprehensive Assessment and Benchmark Study of Large Atomistic Foundation Models for Phonons

Advanced Intelligent Discovery, EarlyView.
We benchmark six large atomistic foundation models on 2429 crystalline materials for phonon transport properties. The rapid development of universal machine learning potentials (uMLPs) has enabled efficient, accurate predictions of diverse material properties across broad chemical spaces.
Md Zaibul Anam, Ogheneyoma Aghoghovbia, Mohammed Al‐Fahdi, Lingyu Kong, Victor Fung, Ming Hu   +5 more
wiley   +1 more source

Probing DFT Functionals in the Analysis of Enthalpy and Gibbs Free Energy: A Case Study of a Heptakis(2,6-di-O-methyl)-β-cyclodextrin Complex with a Novel Fluorinated Compound. [PDF]

Molecules
Hoelm M, Kinart Z.
europepmc   +1 more source

Data‐Guided Photocatalysis: Supervised Machine Learning in Water Splitting and CO2 Conversion

Advanced Intelligent Discovery, EarlyView.
This review highlights recent advances in supervised machine learning (ML) for photocatalysis, emphasizing methods to optimize photocatalyst properties and design materials for solar‐driven water splitting and CO2 reduction. Key applications, challenges, and future directions are discussed, offering a practical framework for integrating ML into the ...
Paul Rossener Regonia, Christian Mark Pelicano   +1 more
wiley   +1 more source

The Role of Water in Protein-Ligand Binding: Decisive Factor, Annoying Feature, or Indispensable Control Element: In Any Case, a Major Challenge. [PDF]

ChemMedChem
Klebe G.
europepmc   +1 more source

Harnessing Machine Learning to Understand and Design Disordered Solids

Advanced Intelligent Discovery, EarlyView.
This review maps the dynamic evolution of machine learning in disordered solids, from structural representations to generative modeling. It explores how deep learning and model explainability transform property prediction into profound physical insight.
Muchen Wang, Yue Fan
wiley   +1 more source

Ultrasound-assisted synthesis of benzazole-based imidate derivatives: a DFT investigation of the thermodynamic stability and electronic properties of the synthesized products. [PDF]

RSC Adv
Ahmadi Y, Nematpour M, Qasemnazhand M.
europepmc   +1 more source

Hydration Behavior of Tricalcium Silicate in Seawater Relevant Salt Systems: A Hybrid Study with the Aid of Machine Learning

Advanced Intelligent Discovery, EarlyView.
The hydration behavior of C3S in seawater‐relevant solutions is studied based on experiments, boundary nucleation and growth (BNG) modeling, and machine learning. The main ions included in seawater modify hydration mechanisms, with MgCl2 showing the strongest acceleration effect at the same concentration.
Yanjie Sun, Chen Zhang, Ting Zhang, Mengze Hong, Peiliang Shen, Chi Sun Poon, Gang Li   +6 more
wiley   +1 more source