Results 121 to 130 of about 2,122,800 (297)

Phase Diagrams and Piezoelectric Properties of Wurtzite Al1−x−yScxGdyN Heterostructural Alloys

Advanced Science, EarlyView.
This study demonstrates ferroelectricity and piezoelectric properties improvement of quaternary wurtzite Al1−x−yScxGdyN${\rm Al}_{1-x-y}{\rm Sc}_x{\rm Gd}_y{\rm N}$ films, guided by density functional theory calculations. Wurtzite Al1−x−yScxGdyN${\rm Al}_{1-x-y}{\rm Sc}_x{\rm Gd}_y{\rm N}$ films have a high optical bandgap, enhanced piezoelectric ...
Julia L. Martin, Cheng‐Wei Lee, Nate S.P. Bernstein, Thi Nguyen, Ande Bryan, Eli Cooper, John S. Mangum, Sage R. Bauers, Andriy Zakutayev, Keisuke Yazawa, Prashun Gorai, Rebecca W. Smaha   +11 more
wiley   +1 more source

A Molecular Engineering Strategy to Fine‐Tune Phototoxicity of AIE Probes for Super‐Resolution Imaging of Mitochondrial Cristae Dynamics

Advanced Science, EarlyView.
Regulation of molecular packing, phototoxicity, and ROS output of AIE photosensitizers is achieved through carboxylation and alkyl‐chain‐length tuning. The probe designed via this strategy enables super‐resolution visualization of inner‐mitochondrial‐membrane cristae dynamics under controlled oxidative stress, and fluorescence‐lifetime imaging of ...
Kongqi Chen, Mengjie Wang, Chuen Kam, Zhiming Wang, Qinrong Zhang, Sijie Chen   +5 more
wiley   +1 more source

High‐Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation

Advanced Science, EarlyView.
ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan, Tian Zhang, Jiawei Dong, Yubao Xie, Kaifeng Zhong, Wei Guan, Haiqiao Wei, Changcheng Fu, Yaqiong Su   +8 more
wiley   +1 more source

Data‐Driven Modeling of Composition–Processing–Microstructure Relations for Recycled Aluminum Cast Alloys

Advanced Science, EarlyView.
Interpretable machine learning reveals how composition and processing govern the formation and microstructural burden of Fe‐rich intermetallic compounds in recycled Al–Si–Fe–Mn alloys. By separating morphology selection from morphology‐conditioned burden partitioning, this framework shows that identical Fe contents can yield different intermetallic ...
Jaemin Wang, Waleed Mohammed, Dierk Raabe   +2 more
wiley   +1 more source

Construction of Sabatier Volcanoes for CO2 Hydrogenation to C1‐2 Oxygenates Using Data‐Efficient Machine Learning

Advanced Science, EarlyView.
A new data‐efficient framework combining DFT calculations, a neural network model, and automated graph analysis of catalytic reaction networks is proposed and applied to CO2 hydrogenation on transition metal nanoparticles. The analysis shows how efficient C2 oxygenate production requires a balance between CHx formation, C–C coupling, protonation, and ...
Mikhail V. Polynski, Sergey M. Kozlov
wiley   +1 more source

Machine Learning‐Assisted KCl‐CaCl2‐LiCl Electrolyte Design for Low‐Temperature, High‐Performance Calcium‐Based Liquid Metal Batteries

Advanced Science, EarlyView.
A machine learning‐assisted framework optimizes the KCl‐CaCl2‐LiCl ternary electrolyte. The optimized 13:35:52 mol% composition enables Ca‐based liquid metal batteries to operate stably at 480 °C, with >99.5% coulombic efficiency, ultralow self‐discharge, and excellent cycling stability, advancing low‐temperature large‐scale energy storage.
Xinglin Zhou, Lei Huang, Yan Zhou, Xiaohui Ning   +3 more
wiley   +1 more source

Enzyme-Catalysed Multicomponent Reactions (MCRs) for the Green Synthesis of Bioactive Heterocycles-A Review

Results in Chemistry
The increasing need for sustainable and eco-friendly chemical processes has driven considerable interest in biocatalysis and multicomponent reactions (MCRs) as greener approaches in organic synthesis.
Venkatesan K., Magdi E.A. Zaki, Sook-Keng Chang, Ling Shing Wong, Sobhi M. Gomha   +4 more
doaj   +1 more source

Modular assembly of indole alkaloids enabled by multicomponent reaction. [PDF]

Nat Commun, 2023
Li J, Lai Z, Zhang W, Zeng L, Cui S.
europepmc   +1 more source

Formaldehyde surrogates in multicomponent reactions

Beilstein Journal of Organic Chemistry
Formaldehyde emerges as a cornerstone in multicomponent reactions, mainly prized for its robust reactivity. Yet, alongside these beneficial traits, this highly reactive C1-building block raises concerns, primarily regarding its toxicity. One notable issue is the challenge of controlling the formation of undesired byproducts during its reactions.
Cecilia I Attorresi, Javier A Ramírez, Bernhard Westermann   +2 more
openaire   +3 more sources

Discovering Early‐Stage Gas Generation Kinetics Enables Thermal Runaway Early Warning in Lithium‐Ion Batteries

Advanced Science, EarlyView.
Operando gas diagnostics reveal a previously unrecognized chemical activation (CA) stage during thermal runaway in lithium‐ion batteries. A physics‐informed gas generation kinetics network (GGKNet) is developed to reconstruct reaction pathways and physical models automatically.
Jiabo Zhang, Qianzhen Guo, Shuaiqi Liu, Shuai Li, Xianghao Kong, Dong Han, Zhen Huang   +6 more
wiley   +1 more source