Results 171 to 180 of about 189,977 (232)

BACH, a Bayesian Optimization Protocol for Accurate Coarse‐Grained Parameterization of Organic Liquids

open access: yesAdvanced Functional Materials, EarlyView.
We present a fully automated Bayesian optimization (BO) protocol for the parameterization of nonbonded interactions in coarse‐grain CG force fields (BACH). Using experimental thermophysical data, we apply the protocol to a broad range of liquids, spanning linear, branched, and unsaturated hydrocarbons, esters, triglycerides, and water.
Janak Prabhu   +3 more
wiley   +1 more source

Elucidating the Role of Surface Ligands on the Oxidative Etching of Au Bipyramids During Photothermia Using Liquid Cell Transmission Electron Microscopy

open access: yesAdvanced Functional Materials, EarlyView.
Gold bipyramids can act as efficient plasmonic nanoheaters, but they often reshape during laser heating. This study shows that oxygen nanobubbles drive oxidative etching and that surface ligands control stability. CTAB‐ and citrate‐coated particles blunt and lose optical performance, whereas polystyrene sulfonate preserves shape and heating by ...
Irene López‐Sicilia   +7 more
wiley   +1 more source

Achieving High ON State Current through Ferroelectric Polarization‐Dependent Interfacial Resistance Switching in Undoped Orthorhombic HfO2 Films

open access: yesAdvanced Functional Materials, EarlyView.
Ferroelectric tunnel junction devices based on epitaxial undoped ferroelectric HfO2 films demonstrate stable switching endurance of over 106 switching cycles, low write voltages of ±3 V, 16 measured resistance states, and neuromorphic capability.
Markus Hellenbrand   +13 more
wiley   +1 more source

Rate‐Adaptive Site Transformation Catalyst for Parallel Water Dissociation and Hydrogen Adsorption in Alkaline Hydrogen Evolution

open access: yesAdvanced Functional Materials, EarlyView.
This work presents a rate‐adaptive site transformation strategy in Ag‑ethylenediamine intercalated Co9S8, which not only enables parallel water dissociation and H* adsorption, but also allows the catalyst to provide more active sites under high demand, removing a major bottleneck. The catalyst achieves a record current density of 4.2 A cm−2@2.0 V, with
Yongqi Ye   +3 more
wiley   +1 more source

Engineering Hydrogen‐Down Water Configurations for Ampere‐Level Electrochemical CO2 Reduction to Formate

open access: yesAdvanced Functional Materials, EarlyView.
Electrochemical CO2 reduction (ECR) to formate is a promising route for sustainable chemical production. Herein, we report the synthesis catalysed byBi‐HfO2@C. The AIMD simulations, DFT calculations, and in situ SEIRAS measurements show that the modification of HfO2 on the Bi surface steers the interfacial water to adopt a favorable hydrogen‐down (OH2↓)
Xiao‐Dong Guo   +7 more
wiley   +1 more source

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