Results 111 to 120 of about 31,813 (297)

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Polymorphic Superparaelectric Engineering Boosting Energy Storage Capacity in BaTiO3‐Based Ceramics

Advanced Science, EarlyView.
Herein, Ca2+ incorporation promotes the coexistence of CaTiO3‐/BaTiO3‐derived paraferroelectric states, stabilizing cubic‐orthorhombic‐tetragonal polymorphic superparaelectric phases. This minimizes polarization energy barriers, facilitating full polarization saturation without compromising efficiency.
Pan Liu, Xiang Ren, Jin Qian, Haihua Huang, Peng Li, Peng Fu, Jigong Hao, Huarong Zeng, Wei Li, Zhenxiang Cheng   +9 more
wiley   +1 more source

Orchestrating phase transition in GeTe thermoelectrics: An investigation into the role of electronegativity

In thermoelectrics, mastering solid-state phase transition is paramount for enhancing the figure of merit and potentially designing novel thermoelectric materials.
Hong, Min, Zhang, Chaohua, Lyu, Tu, Luo, Xiaohuan, Cheng, Jiahui, Liu, Fusheng, Hu, Lipeng, Zhou, Yuwei, Wang, Moran   +8 more
core   +1 more source

Integrating Machine Learning With Constant‐Potential Simulation to Unravel Charge‐Transfer Mechanisms in Electrochemical Nitrogen Fixation

Advanced Science, EarlyView.
Integrating interpretable machine learning with the fixed‐potential method reveals a novel mechanism: the catalytic activity of the electrochemical nitrogen reduction reaction is governed by partial charge transfer, induced by variations in the intermediate potential of zero charge under constant potential.
Yufei Xue, Dushuo Feng, Yuefei Zhang, Yang Zhang, Yalong Jiao, Aijun Du, Guoping Gao   +6 more
wiley   +1 more source

Spin-polarised Xα calculations of electronegativity in atomic excited states

, 1983
First calculations of atomic electronegativity within the spin-polarized X alpha theory are reported for the ground and excited states of Li, Be and B.
Sen, K. D.
core   +1 more source

High‐Throughput Data Generation and Transfer Learning Enabled Microstructure‐Property Integrated Design of Nickel‐Based Powder Metallurgy Superalloy

Advanced Science, EarlyView.
An integrated transfer learning framework integrates CALPHAD simulations, diffusion‐multiple experiments, and literature data to predict long‐term microstructural stability and short‐term mechanical properties of Ni‐based powder metallurgy superalloys. Based on these model predictions, a high‐performance, low‐density alloy, USTB‐PM750, is designed from
Zixin Li, Hongtao Zhang, Zichao Peng, Yuheng Zhang, Qian Lv, Yihuan Cao, Xuqing Wang, Huadong Fu, Jianxin Xie   +8 more
wiley   +1 more source

Control of sensitivity in metal oxide electrolyte gated field-effect transistor-based glucose sensor by electronegativity modulation

Scientific Reports
In this study, the sensitivity of electrolyte-gated field-effect transistor-based glucose sensors using oxide semiconductor materials was controlled via electronegativity modulation.
Aeran Song, Min Jung Kim, Dong-Joon Yi, Soyeong Kwon, Dong-Wook Kim, Seunghwan Kim, Jee-Hwan Bae, Soohyung Park, You Seung Rim, Kwang-Sik Jeong, Kwun-Bum Chung   +10 more
doaj   +1 more source

Two‐Dimensional Triferroics: From Fundamental Couplings to Multifunctional Applications

Advanced Science, EarlyView.
This graphic summarizes the three main types of currently reported 2D triferroic couplings. From the structural perspective, existing systems can be broadly classified into two categories, which exhibit distinct symmetry features and coupling behaviors. Beyond the lattice difference, a third type involves the interplay among ferroelectricity, magnetism,
Yang Li, Jialin Gong, Zhiqing Li
wiley   +1 more source

LDL electronegativity index: a potential novel index for predicting cardiovascular disease

, 2015
Ekaterina A Ivanova,1 Yuri V Bobryshev,2,3 Alexander N Orekhov2,4,5 1Department of Pediatric Nephrology and Growth and Regeneration, Katholieke Universiteit Leuven and University Hospitals Leuven, Leuven, Belgium; 2Laboratory of Angiopathology, Institute
Orekhov AN, Ivanova EA, Bobryshev YV
core  

Deciphering Short‐Range Order in 2D Transition Metal Dichalcogenides: From Origin to Multi‐Scale Property Modulation

Advanced Science, EarlyView.
Short‐range order in 2D transition metal dichalcogenides is revealed as a new design paradigm. Driven by chemical affinity and atomic size, it governs properties across scales. Weak ordering tunes site‐resolved magnetism and d‐band centers, while strong ordering eliminates gap states to open band gaps.
Hanyu Liu, Linggang Zhu, Jian Zhou, Zhimei Sun   +3 more
wiley   +1 more source