Results 191 to 200 of about 134,957 (331)

Universal Electronic‐Structure Relationship Governing Intrinsic Magnetic Properties in Permanent Magnets

Advanced Functional Materials, EarlyView.
Permanent magnets derive their extraordinary strength from deep, universal electronic‐structure principles that control magnetization, anisotropy, and intrinsic performance. This work uncovers those governing rules, examines modern modeling and AI‐driven discovery methods, identifies critical bottlenecks, and reveals electronic fingerprints shared ...
Prashant Singh
wiley   +1 more source

A Mechanistic Insight into the Molecular Mechanism of the Thermal Decomposition of Nitroalkyl Phosphates: MEDT Computational Study. [PDF]

Materials (Basel)
Woliński P, Dresler E, Jasiński R.
europepmc   +1 more source

High Entropy Wide‐Bandgap Borates with Broadband Luminescence and Large Nonlinear Optical properties

Advanced Functional Materials, EarlyView.
High‐entropy rare‐earth borates exhibit excellent nonlinear optical and broadband luminescence properties arising from multi‐component doping, chemical disorder, increased configurational entropy, and increased lattice and electronic anharmonicity. This formulation enabled us to obtain a large, environmentally stable single crystal with 3X higher laser‐
Saugata Sarker, Yu Wang, Yongwen Sun, Caeli Benyacko, Saeed S.I. Almishal, Tao Zhou, Zhiyu Zhang, Jadupati Nag, Himirkanti Sarkar, Jeffrey Shallenberger, Hemant Yennawar, Yang Yang, Jon‐Paul Maria, Zhiqiang Mao, Venkatraman Gopalan   +14 more
wiley   +1 more source

Facet‐Engineered S‐Scheme Heterostructure With Enhanced Active Sites for Efficient Photocatalytic Degradation of Organic Contaminants

Advanced Functional Materials, EarlyView.
The facet‐engineered ZnO/Zn3In2S6 heterostructure, dominated by {001} plane coupling, exposes abundant unsaturated Zn sites with elongated Zn─O bonds, directing photoexcited charge carriers along an S‐scheme pathway and suppressing recombination. Enhanced interfacial Zn adsorption toward bisphenol A and methylene blue further synergistically promotes ...
Yang Yang, Zisheng Du, Hongyuan Yang, Debabrata Bagchi, Ruotao Yang, Prashanth W. Menezes, Sugang Meng   +6 more
wiley   +1 more source

The Electronic Structure of Planar Rhombic Co₂O₂. [PDF]

J Phys Chem A
Du D, Xiao N, Li X, Dimitrova M, Sundholm D, Xiong XG.   +5 more
europepmc   +1 more source

Generalized Valence Bond-Based Block-Correlated CoupledCluster Theory with up to Five-Pair Correlation for Accurate StaticCorrelation of Strongly Correlated Systems

FanHong Han (21444031), Pengfei Ma (80420), Xiaochuan Ren (1529836), Wei Li (7081), Shuhua Li (451430)   +4 more
openalex   +1 more source

Mechanistic Insights into a Synergistic FeOx/Fe‐N4 System for Practical Nitrate Abatement with Value‐Added Ammonia Recovery

Advanced Functional Materials, EarlyView.
This work provides a novel interpretation of the nitrate reduction mechanism on iron oxides (FeOx) by employing constant‐potential density functional calculations and reports the design and synthesis of a robust and high‐performance Fe3O4/Fe‐N4‐C catalyst with remarkable Faradaic efficiency, current density, and stability under practical reaction ...
Qiang Zhou, Hongzhi Liu, Shenglin Liu, Yuwei Liu, Mamiko Nakabayashi, Yunlong Xie, Naoya Shibata, Feng Gong, Jean‐Jacques Delaunay   +8 more
wiley   +1 more source

Defect-Mediated Diffusion Pathways in Spodumene Accelerate Lithium Transport. [PDF]

ACS Mater Lett
Katyal N, Li C, Kunz M, Teat SJ, Zarzycki P, Ceder G, Whittaker ML.   +6 more
europepmc   +1 more source

Valence bond theory: A tribute to the pioneers of 1927-1935 [PDF]

, 1989
R. McWeeny
openalex   +1 more source