Results 191 to 200 of about 183,644 (280)

Hierarchical Embedded Sphere Model: An Interpretable ML‐Guided Multiscale Descriptor Engineering Decodes OER Activity on TM@MO2 Catalysts

Advanced Science, EarlyView.
Hierarchical Embedded Sphere Model combines DFT and interpretable machine learning to decode catalytic activity on TM‐doped MO2. It disentangles global electronic, active‐site, and local coordination effects, revealing two activation mechanisms: dopant‐driven (Rh@MO2) and coordination‐mediated (Fe@ZrO2).
Ziyuan Li, Shan Gao, Yunhan Wang, Yueyu Zhang, Weichao Wang, Xiangmei Duan   +5 more
wiley   +1 more source

Reaction Mechanism, Challenges, and Strategies of High‐Energy‐Density Sodium‐Ion Batteries

Advanced Science, EarlyView.
Focusing on high‐energy‐density sodium‐ion batteries, this review highlights the advantages offered by conversion‐type cathode materials. The currently studied cathode materials are systematically introduced. By analyzing sulfur, oxygen, and transition metal halides and other conversion‐type cathodes, the key challenges associated with these cathodes ...
Dan Yu, Yuxin Cui, Qinghao Chen, Lu Gao, Xia Liu, Tianci Li, Wenju Zhu, Quanxiang Li, Weimin Kang   +8 more
wiley   +1 more source

Low‐Voltage and High‐k Properties of Bilayer HZO Capacitors at the Morphotropic Phase Boundary for Next‐Generation Memory Applications

Advanced Science, EarlyView.
The HfxZr1‐xO2‐based ferroelectric/antiferroelectric bilayer capacitor exhibits morphotropic‐phase‐boundary behavior with a high dielectric constant (∼52) at 2 V. Phase engineering stabilizes o/t‐phase coexistence and suppresses m‐phase formation, enabling capacitance enhancement and self‐optimization under cycling for scalable low‐voltage, high‐κ ...
Junseok Kim, Hyeonjung Park, Changwoo Han, Huiseong Shin, Myeongjae Choi, Changhwan Shin   +5 more
wiley   +1 more source

Polyoxometalate as Hydrogen–Electron Hub in Metal–Organic Complex for Electrocatalytic Nitrate Reduction to Ammonia

Advanced Science, EarlyView.
To tackle low electrocatalytic nitrate reduction to ammonia efficiency in neutral media, this work designs chain‐like dinuclear/trinuclear polyoxometalate‐based metal‐organic complexes. Metal clusters provide nitrate adsorption/activation sites, while polyoxometalates (POMs) drive water dissociation to generate active hydrogen (*H) that migrates to ...
Qiushuang Jiang, Xinming Wang, Shengji Tian, Haijun Pang, Yongbin Song, Huiyuan Ma   +5 more
wiley   +1 more source

Bayesian inference in the semiparametric log normal frailty model using Gibbs sampling

Genetics Selection Evolution, 1998
Madsen Per, Korsgaard Inge, Jensen Just
doaj   +1 more source

The Hydration of Trifluoroacetic Acid from 0 to 298 K. [PDF]

J Phys Chem A
Smith WJ, Glick CS, Shields GC.
europepmc   +1 more source

Methylation‐Induced Permanent Charge Polarization in Covalent Organic Frameworks for Visible Light‐Driven Water Decontamination and Disinfection

Advanced Science, EarlyView.
A targeted in situ methylation strategy is developed to engineer cationic centers in a quinoline‐linked COF (NQ‐COFS1‐Me), creating a strong built‐in electric field, which effectively suppresses excitonic effects and promotes charge separation. The optimized material demonstrates powerful photocatalytic ROS generation for rapid bacterial inactivation ...
Xuewen Peng, Huaji Pang, Niu Feng, Dekang Huang, Chunpeng Jiao, Jingbin Zeng, Yonggang Xiang, Yiping Chen   +7 more
wiley   +1 more source

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

How Does Adenine Form from Hydrogen Cyanide? [PDF]

J Am Chem Soc
Cappelletti M, Rahm M.
europepmc   +1 more source

Computation‐Guided Dual‐Site Electrocatalysts for Record‐Performance Nitrite‐to‐Ammonia Conversion

Advanced Science, EarlyView.
Designing Cu doped ZnO catalysts for NO2RR via first principles calculation and boosting electrocatalytic nitrite reduction through Cu‐ZnO synergistic deoxygenation, hydrogenation, and NH3 desorption. Cu doping elevates the d‐band center of Zn, strengthening *NO2 binding and deoxygenation, while ZnO sites regulate water adsorption and dissociation ...
Hui Zhang, Haiyan Duan, Donglin Han, Zhenlin Wang, Xingchi Li, Dengchao Peng, Lupeng Han, Tianting Pang, Evangelina Pensa, Wenqiang Qu, Yongjie Shen, Haotian Wang, Wei Ren, Ming Xie, Emiliano Cortés, Dengsong Zhang   +15 more
wiley   +1 more source