Results 121 to 130 of about 146,281 (291)

Vacancy Engineered Zero‐Valent Iron Steer Hydrogen Spillover toward Per‐ and Polychlorinated Organics Rapid Complete Dechlorination

Advanced Science, EarlyView.
Zero‐valent iron with a vacancy‐rich carbon shell and lattice Cu doping in Fe0 cores generates a dechlorination mechanism combining enhanced electron transfer and modulated H* spillover, which significantly lowers the energy barrier for dechlorinating low‐chlorinated intermediates, accelerates C─Cl bond dissociation, and then delivers breakthrough ...
Zimin Yan, Bin Wu, Zhiling Li, Tianyi Huang, Di Cao, Yunxia Zu, Shih‐Hsin Ho, Aijie Wang   +7 more
wiley   +1 more source

Integrated AI and DFT: A Revolutionary Computational Breakthrough for Microwave‐Absorbing Materials Design

Advanced Science, EarlyView.
This perspective examines DFT in microwave‐absorbing materials, highlighting challenges like atomic configuration inaccuracies and electromagnetic field simulation limitations. It proposes integrating DFT and AI techniques such as active learning, Physical Information Neural Networks, and Graph Neural Networks for precise electron dynamics modeling and
Shengchong Hui, Lechun Deng, Limin Zhang, Hao Shen, Qiang Chen, Hongjing Wu   +5 more
wiley   +1 more source

Mechanism of Anomalous Anisotropic Colossal Magnetoresistance in Quasi‐2D Mn3Si2Te6 Bulk Single Crystal

Advanced Science, EarlyView.
The external field exceeds Hd, the speed polarization abruptly reorients to align with the Mn magnetic moments, leading to an MR ≈ −100%. Abstract Mn3Si2Te6, quasi‐2D ferrimagnetic semiconductor, exhibits anomalous saturated colossal magnetoresistance (CMR) only when a magnetic field is applied along its magnetic hard magnetization axis, suggesting ...
Shiqi Li, Xiong He, Shuai Li, Tianyi Li, Wenhao Zhang, Lizhi Yi, Guangduo Lu, Zhengcai Xia, Yunli Xu, John Q Xiao, Liqing Pan   +10 more
wiley   +1 more source

Understanding the Interplay Between Thermal Activation, Diffusion, and Phase Segregation of Molecular Dopants Blended with Polymeric Semiconductors

Advanced Electronic Materials, EarlyView.
The use of air stable but thermally labile molecules provides an efficient strategy for the N‐type doping of organic semiconductors with relatively low electron affinities. Design criteria for efficient dopants should also take into account diffusion and phase segregation that cannot be decoupled from thermally activated doping.
Francesca Pallini, Sara Mattiello, Mauro Sassi, Gabriele Paoli, Giuseppe Mattioli, Pietro Rossi, Giulia Coco, Alberto D. Scaccabarozzi, Brian Minki Kim, Pietro Mariani, Hiba Wakidi, Sadie M. Flagg, Massimiliano D'Arienzo, Mario Caironi, Thuc‐Quyen Nguyen, Luca Beverina   +15 more
wiley   +1 more source

Hamiltonian theory applied to ameliorate the complexity of tcp network congestion control

, 2017
Kun Wang, Yuanwei Jing, Siying Zhang, Georgi M. Dimirovski   +3 more
openalex   +2 more sources

Intrinsic Strain‐Driven Topological Evolution in SrRuO3 via Flexural Strain Engineering

Advanced Electronic Materials, EarlyView.
A flexural strain platform is developed to isolate intrinsic strain effects on the topological electronic structure in SrRuO3, and demonstrates that the topological properties and associated anomalous Hall effect can be effectively modulated via strain engineering without introducing phase transitions or crystal defects, offering a new approach for ...
Liguang Gong, Hongping Jiang, Bin Lao, Xuan Zheng, Xuejiao Chen, Zhicheng Zhong, Yan Sun, Xianfeng Hao, Milan Radovic, Run‐Wei Li, Zhiming Wang   +10 more
wiley   +1 more source

Atomistic Modeling of Valence Change Memory Devices: What Can We Learn from Simulations?

Advanced Electronic Materials, EarlyView.
Simulation of resistive switching in valence change memory cells tusing density functional theory (DFT), molecular dynamics (MD), nudged elastic band (NEB), kinetic Monte Carlo (KMC), and quantum transport (QT) methods. Abstract Resistive switching devices based on the valence change effect have shown promise for applications in emerging in‐memory and ...
Marko Mladenović, Mathieu Luisier
wiley   +1 more source

Ductile Inorganic Thermoelectrics: Advances, Challenges, and Perspectives

Advanced Energy Materials, EarlyView.
Thermoelectric technology facilitates efficient energy harvesting from natural sources, especially body heat. Plastic bulk inorganic thermoelectric materials offer high plasticity, ease of fabrication, and competitive thermoelectric performance. This review comprehensively outlines recent advances in plastic bulk inorganic thermoelectrics, focusing on ...
Cheng‐Jiong He, Xiao‐Lei Shi, Nan‐Hai Li, Meng Li, Jun Pei, Zhi‐Gang Chen   +5 more
wiley   +1 more source

Machine Learning for Accelerating Energy Materials Discovery: Bridging Quantum Accuracy with Computational Efficiency

Advanced Energy Materials, EarlyView.
This perspective highlights how machine learning accelerates sustainable energy materials discovery by integrating quantum‐accurate interatomic potentials with property prediction frameworks. The evolution from statistical methods to physics‐informed neural networks is examined, showcasing applications across batteries, catalysts, and photovoltaics ...
Kwang S. Kim
wiley   +1 more source

Spin Matters: A Multidisciplinary Roadmap to Understanding Spin Effects in Oxygen Evolution Reaction During Water Electrolysis

Advanced Energy Materials, EarlyView.
This roadmap offers a forward‐looking perspective on spin enhancement in the oxygen evolution reaction. It highlights how combining systematic experiments, advanced computational modeling, and novel magnetic, chiral, or hybrid materials can deepen the understanding of spin‐dependent catalytic mechanisms.
Emma van der Minne, Priscila Vensaus, Vadim Ratovskii, Seenivasan Hariharan, Jan Behrends, Cesare Franchini, Jonas Fransson, Sarnjeet S. Dhesi, Felix Gunkel, Florian Gossing, Georgios Katsoukis, Ulrike I. Kramm, Magalí Lingenfelder, Qianqian Lan, Yury V. Kolen'ko, Yang Li, Ramsundar Rani Mohan, Jeffrey McCord, Lingmei Ni, Eva Pavarini, Rossitza Pentcheva, David H. Waldeck, Michael Verhage, Anke Yu, Zhichuan J. Xu, Piero Torelli, Silvia Mauri, Narcis Avarvari, Anja Bieberle‐Hütter, Christoph Baeumer   +29 more
wiley   +1 more source