Results 151 to 160 of about 1,053,365 (324)

Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy

Nature Communications
Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the ab initio framework due to its computational intensity.
Qiangqiang Gu, Zhanghao Zhouyin, Shishir Kumar Pandey, Peng Zhang, Linfeng Zhang, Weinan E   +5 more
doaj   +1 more source

Machine learning predicts atomistic structures of multielement solid surfaces for heterogeneous catalysts in variable environments

The Innovation
Solid surfaces usually reach thermodynamic equilibrium through particle exchange with their environment under reactive conditions. A prerequisite for understanding their functionalities is detailed knowledge of the surface composition and atomistic ...
Huan Ma, Yueyue Jiao, Wenping Guo, Xingchen Liu, Yongwang Li, Xiaodong Wen   +5 more
doaj   +1 more source

Theory‐Guided Design of Non‐Precious Single‐Atom Catalyst for Electrocatalytic Chlorine Evolution

Advanced Functional Materials, EarlyView.
To overcome the reliance on noble metals for the chlorine evolution reaction (CER), we designed a non‐precious single‐atom catalyst (SAC), NiN3O–O. It achieves a low overpotential of 75 mV, 95.8% Cl2 selectivity, and outperforms commercial dimensionally stable anodes (DSAs).
Kai Ma, Longfei Yang, Xiaojin Yang, Chang Zhang, Di Zhang, Linda Zhang, Li Wei, Chenliang Ye, Hao Li, Weijie Yang   +9 more
wiley   +1 more source

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

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

Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer

Condensed Matter Physics, 2007
Ab initio Monte Carlo computations were carried out on H2O dimer system. By introducing the energy partitioning scheme that we have developed recently, ab initio calculated H2O-H2O interaction can be analyzed from the viewpoint of atom-atom interaction ...
T.Amano, H.Sato, S.Sakaki
doaj   +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

Organometallic Precursor‐Induced Gradient Architecture on Multilayer Nanoporous Graphene Membranes for Precise Organic Solvent Nanofiltration

Advanced Functional Materials, EarlyView.
Alumina growth narrows surface pores and seals non‐selective defects, enhancing selectivity while preserving the nanoporous graphene architecture. Additionally, the deposition enables gradient‐controlled structural modification, with intergrown alumina acting as a physical cross‐linker that stabilizes the laminar structure.
Junhyeok Kang, Hwayong Lee, Suseong Hyun, Jiwon Kim, Ju Yeon Kim, Jeongyeob Oh, Yunseong Ji, Byungchan Han, Dae Woo Kim   +8 more
wiley   +1 more source

Accelerated Discovery of High Performance Ni3S4/Ni3Mo HER Catalysts via Bayesian Optimization

Advanced Functional Materials, EarlyView.
Integrated workflow accelerates the catalyst discovery of hydrogen evolution reaction via Bayesian optimization. An experiment‐trained surrogate model proposes synthesis conditions, guiding iterative refinement using electrochemical performance metrics.
Namuersaihan Namuersaihan, Zhiqiang Zhao, Oliver J. Conquest, Ying Shu, Haoyue Sun, Chunjing Su, Qi Cheng, Aloysius Soon, Catherine Stampfl, Jun Huang   +9 more
wiley   +1 more source

Intrinsic Nanopore‐Assisted SnP2S6 Memristors With Ti Ion Dynamics for Compact Logic‐In‐Memory Hardware

Advanced Functional Materials, EarlyView.
Tin hexathiophosphate memristors leverage intrinsic nanopores together with a guided filament formation strategy to regulate titanium ion motion and switching behavior. The devices support reliable nonvolatile memory and reconfigurable logic‐in‐memory, demonstrating 14 Boolean logic functions in a single cell.
Thaw Tint Te Tun, Sanchali Mitra, Hongxi Su, Jiali Huo, Haofei Zheng, Michel Bosman, Yee Sin Ang, Kah‐Wee Ang   +7 more
wiley   +1 more source