Results 181 to 190 of about 8,763 (265)

Tracking Dynamic Sulfur Electrochemistry by Operando Techniques in Alkali Metal‐Sulfur Batteries

Advanced Energy Materials, EarlyView.
Dynamic sulfur electrochemistry in alkali metal‐sulfur batteries is tracked through operando spectroscopy, scattering, imaging, and modelling. This Review connects sulfur reaction pathways, polysulfide transport, electrolyte/interphase evolution, anode chemistry, and quantitative mechanistic analysis across Li‐S, Na‐S, and K‐S batteries, providing ...
Fangli Zhang, Meixuan Niu, Junya Huang, Dawei Su   +3 more
wiley   +1 more source

Single-pot mechanochemically-enabled fluorine atom closed-loop economy using PFASs as fluorinating agents. [PDF]

Nat Commun
Long H, Kirby G, Ackermann L.
europepmc   +1 more source

Universally Accurate or Specifically Inadequate? Stress‐Testing General Purpose Machine Learning Interatomic Potentials

Advanced Intelligent Discovery, EarlyView.
We investigate MACE‐MP‐0 and M3GNet, two general‐purpose machine learning potentials, in materials discovery and find that both generally yield reliable predictions. At the same time, both potentials show a bias towards overstabilizing high energy metastable states. We deduce a metric to quantify when these potentials are safe to use.
Konstantin S. Jakob, Karsten Reuter, Johannes T. Margraf   +2 more
wiley   +1 more source

Metabolic Stability of Fluorinated Small Molecules: A Physical Organic Chemistry Perspective. [PDF]

J Med Chem
Bhattarai P, Trombley TA, Altman RA.
europepmc   +1 more source

Advancements in Graphdiyne‐Based Multiscale Catalysts for Green Hydrogen Energy Conversion

Advanced Intelligent Discovery, EarlyView.
This review systematically explores the fundamental characteristics of graphdiyne (GDY), cutting‐edge field of GDY‐based multiscale catalysts within sustainable energy conversion systems.Special emphasis is placed on the structure‒property relationships in different reactions.
Qian Xiao, Lu Qi, Siao Chen, Yurui Xue
wiley   +1 more source

Surface Fluorination of Magnesium Powder: Enhancing High-Temperature Oxidation Resistance. [PDF]

Materials (Basel)
Wang Y, Kim JH, Yonezawa S.
europepmc   +1 more source

FIRE‐GNN: Force‐Informed, Relaxed Equivariance Graph Neural Network for Rapid and Accurate Prediction of Surface Properties

Advanced Intelligent Discovery, EarlyView.
This study introduces FIRE‐GNN, a force‐informed, relaxed equivariant graph neural network for predicting surface work functions and cleavage energies from slab structures. By incorporating surface‐normal symmetry breaking and machine learning interatomic potential‐derived force information, the approach achieves state‐of‐the‐art accuracy and enables ...
Circe Hsu, Claire Schlesinger, Karan Mudaliar, Jordan Leung, Robin Walters, Peter Schindler   +5 more
wiley   +1 more source

The Effect of <i>N</i>-Alkyl Azole Difluorination on Molecular Properties Relevant for Compound Optimization: A Comparative Study. [PDF]

ACS Med Chem Lett
Herrick RM, Green SA, Rich S, Grandner JM, Huard K, Altman RA.   +5 more
europepmc   +1 more source

Interpretable Machine Learning for Bandgap Prediction and Descriptor‐Guided Design Rules of Phosphates

Advanced Intelligent Discovery, EarlyView.
An explainable CatBoost model was trained to predict the bandgaps of 474 phosphate crystals based on composition and density descriptors. SHAP analysis identified two key variables—d‐electron‐count dispersion and atomic‐density dispersion—as the primary drivers of the model's predictions.
Wenhu Wang, Abudukadi Tudi, Ran An, Zhihua Yang   +3 more
wiley   +1 more source

First-Principles Investigation of Adsorption of Ethene on a Twice Oxidized NiF₂ (001) Surface: A Model for the Simons Process. [PDF]

Chemphyschem
Lindič T, Ahmad J, Paulus B.
europepmc   +1 more source