Results 121 to 130 of about 31,813 (297)

Electronegativity equalization and the electronic structure of polyhedral clusters of main-group atoms

, 1984
The concept of the equalization of atomic electronegativities accompanving molecule formation is applied to a study of the electronic structure of polyhedral clusters of main-group atoms such as Ge, Sn, Pb, Tl, and Bi.
Lohr, Lawrence L. Jr.
core   +1 more source

Effects of metal substrate types on Li-ion battery anode properties of Si thin films

Discover Materials
Si anodes are gaining attention as next-generation thin-film batteries owing to their low cost, safety, and high lithium-ion capacity. However, the lifetime of Si anodes is very short because of volume changes during lithium-ion insertion and extraction.
Yo Eto, Koki Nozawa, Reno Ito, Takashi Suemasu, Kaoru Toko   +4 more
doaj   +1 more source

Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks

Advanced Science, EarlyView.
A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu, Longfei Lv, Fan Zhang, Si Zhou, Weiwei Gao, Jijun Zhao   +5 more
wiley   +1 more source

Effects of Chalcogen Atoms on Excited-State Double-Proton Transfer Behavior for 3,6-bis(4,5-Dihydroxyoxazo-2-yl)benzene-1,2-diol Derivatives: A Computational Investigation

Molecules
The impact of the chalcogen atomic electronegativity (O, S, and Se atoms) of new organic molecules on excited-state dynamical reactions is self-evident.
Dapeng Yang, Chang Liu, Meiyi Zhang, Jinfeng Zhao   +3 more
doaj   +1 more source

Advances and Perspectives in Graphene‐Based Quantum Dots Enabled Neuromorphic Devices

Advanced Science, EarlyView.
Graphene‐based QDs are zero‐dimensional carbon nanomaterials with pronounced quantum confinement and tunable electronic structures. Herein, we summarize their synthesis strategies and functionalization methods, and highlight their functional roles and operating mechanisms in devices, as well as recent advances in neuromorphic electronics. We anticipate
Yulin Zhen, Wei Zeng, Zherui Zhao, JiYu Zhao, Ziyan Huang, Zhuo Chen, Kui Zhou, Guanglong Ding, Su‐Ting Han, Ye Zhou   +9 more
wiley   +1 more source

Nanoscale Secondary Ion Mass Spectrometry for Quantifying Membrane Fouling: Fouling Layer Structure and Chemical Interaction

Advanced Science, EarlyView.
Nanoscale secondary ion mass spectrometry (Nano SIMS) is established as a powerful analytical tool to visualize and quantify the membrane fouling layers. ABSTRACT Membrane technology has garnered considerable attention for applications in wastewater treatment and resource recovery. Nevertheless, membrane fouling remains a major barrier, yet the lack of
Mengfei Wu, Xinhua Wang, Pin Zhao, Weilong Song, Ming Xie   +4 more
wiley   +1 more source

Interlayer‐Sliding‐Enabled Multiferroicity and Giant Switchable Anomalous Hall Conductivity in RuO2Zn2F2 Bilayer

Advanced Science, EarlyView.
Interlayer sliding in the RuO2Zn2F2 bilayer induces ferroelectricity and enables reversible valley polarization switching. The electric dipole and valley‐resolved band edges are intimately coupled, revealing sliding ferroelectricity as a powerful mechanism for electrical control of valley degrees of freedom in 2D materials.
Djamel Bezzerga, Imran Khan, Ganie Suhail Ahmad, Jisang Hong   +3 more
wiley   +1 more source

On definition of electronegativity within the framework of MO methods

, 1982
The possibility of generalization of the electronegativity concept to valence states of atom in molecule has been studied by semiempirical CNDO and INDO approximations.
Robert Ponec
core   +1 more source

Neuromorphic Near‐Sensor and In‐Sensor Computing Enabled by Next‐Generation Material‐Based Sensors

Advanced Science, EarlyView.
This Review presents a structural framework that classifies neuromorphic sensing into near‐sensor and in‐sensor architectures, clarifying physical coupling between sensing and computation. The framework connects neural and synaptic device functions with recent advances in optical, mechanical, and chemical sensing, compares energy consumption and ...
Su Yeon Jung, Gwang Ya Kim, Sejin Kim, Hyunjong Seo, Se Gi Lee, Sang Min Won, Dongjoon Rhee, Joohoon Kang   +7 more
wiley   +1 more source

Interpretable Machine Learning Framework for Nb─Si Based Alloy Design with Enhanced Fracture Toughness

Advanced Science, EarlyView.
An interpretable machine learning framework integrating SHAP and PDP analysis identifies critical design descriptors from 139 physicochemical features for Nb─Si alloys. The framework achieves <7% prediction error and guides the discovery of Nb38.5Ti38.5Si3Zr18V2 alloy with 22.791 MPa·m1/2 fracture toughness, breaking the 20 MPa·m1/2 barrier.
Dezhi Chen, Chao Xu, Jingyue Yu, Qi Wang, Hongze Fang, Shuo Yin, Turab Lookman, Ruirun Chen   +7 more
wiley   +1 more source