Results 111 to 120 of about 79,647 (266)

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

Advanced 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, Akhil Pratap Singh, Pablo Campomanes, Stefano Vanni   +3 more
wiley   +1 more source

Single‐ and Dual‐Atom Configurations in Atomically Dispersed Catalysts for Lithium–Sulfur Batteries

Advanced Functional Materials, EarlyView.
Single‐atom and dual‐atom‐based atomically dispersed catalysts (ADCs) effectively address the shuttle effect and sluggish redox kinetics in Li–S batteries. With nearly 100% atomic utilization and tunable coordination environments, ADCs enhance LiPSs adsorption, lower conversion barriers, and accelerate sulfur redox reactions.
Haoyang Xu, Zhenfeng Li, Yue Fei, Ali Mohammadi, Ge Li   +4 more
wiley   +1 more source

thermodynamic equilibrium constant

, 2019
Citation: 'thermodynamic equilibrium constant' in the IUPAC Compendium of Chemical Terminology, 3rd ed.; International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. 10.1351/goldbook.T06318 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms ...
openaire   +1 more source

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

Advanced 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, Valentina Girelli Consolaro, Sophie Marbach, Nancy Rahbany, Grégoire Petit, Ovidiu Ersen, Juan J. Giner‐Casares, Ali Abou‐Hassan   +7 more
wiley   +1 more source

Atomic Layer Deposition in Transistors and Monolithic 3D Integration

Advanced Functional Materials, EarlyView.
Transistors are fundamental building blocks of modern electronics. This review summarizes recent progress in atomic layer deposition (ALD) for the synthesis of two‐dimensional (2D) metal oxides and transition‐metal dichalcogenides (TMDCs), with particular emphasis on their enabling role in monolithic three‐dimensional (M3D) integration for next ...
Yue Liu, Taoyu Zou, Cheng‐Yan Xu, Liang Zhen, Yang Li, Yong‐Young Noh   +5 more
wiley   +1 more source

Taming the Immiscibility of Gold, Iron, and Boron to Craft Chemodegradable Nanoparticles for Multimodal Imaging and Radiotherapy

Advanced Healthcare Materials, EarlyView.
Over half of cancer patients undergo radiotherapy. Laser ablation enabled the synthesis of immiscible Au‐Fe‐B nanoparticles designed as degradable bimodal radiosensitizers for X‐ray radiotherapy (XRT), boron neutron capture therapy (BNCT), and bimodal imaging for X‐ray computed tomography (CT) and magnetic resonance imaging (MRI). These nanosensitizers
Michael Bissoli, Clara M.G. de Faria, Veronica Torresan, Maria Assunta Lacavalla, Mattia Cattelan, Denis Badocco, Paolo Pastore, Pasquina Marzola, Laura Cansolino, Cinzia Ferrari, Ian Postuma, Riccardo Vago, Silva Bortolussi, Antonello E. Spinelli, Daniel Forrer, Vincenzo Amendola   +15 more
wiley   +1 more source

Mixed‐Metal Promotion in a Manganese‐Molybdenum Oxynitride as Catalyst to Integrate C─C and C─N Coupling Reactions for the Direct Synthesis of Acetonitrile from Syngas and Ammonia

Advanced Materials, EarlyView.
Transition metal oxy/carbo‐nitrides show great promise as catalysts for sustainable processes. A Mn‐Mo mixed‐metal oxynitride attains remarkable performance for the direct synthesis of acetonitrile, an important commodity chemical, via sequential C─N and C─C coupling from syngas (C1) and ammonia (N1) feedstocks.
M. Elena Martínez‐Monje, Wilson Henao, Tania Rodenas, Patricia Concepción, Virginia Pérez Dieste, Alexander Missyul, Giovanni Agostini, Gonzalo Prieto   +7 more
wiley   +1 more source

Modelling the non-local thermodynamic equilibrium spectra of silylene (SiH₂).

Phys Chem Chem Phys, 2021
Clark VHJ, Yurchenko SN.
europepmc   +1 more source

Role of Liquid Composition in the Transient Liquid Assisted Growth of Superconducting YBa2Cu3O7‐δ Films

Advanced Materials, EarlyView.
The Y supersaturation in the [Ba‐Cu(I/II)‐O] transient liquid composition is the driving force toward YBCO nucleation and growth in TLAG. Tuning the initial (Ba:Cu) molar ratio in the ink composition determines the YBCO epitaxial nucleation through supersaturation control.
Lavinia Saltarelli, Diana García, Laia Soler, Elzbieta Pach, Kapil Gupta, Daniel Sanchez‐Rodriguez, Jordi Aguilar, Víctor Fuentes, Eduardo Solano, Cristian Mocuta, Jordi Farjas, Xavier Obradors, Teresa Puig   +12 more
wiley   +1 more source

l-DOPA modulates the kinetics but not the thermodynamic equilibrium of TTA⁺ amphiphiles forming lyotropic nematic liquid crystals. [PDF]

RSC Adv, 2020
Ruiz-Fernández ÁR, Villanelo F, Gutierrez-Maldonado SE, Pareja-Barrueto C, Weiss-López BE, Perez-Acle T.   +5 more
europepmc   +1 more source