Results 161 to 170 of about 3,006,412 (323)

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

MEMO: A Method for Computing Metabolic Modules for Cell-Free Production Systems

, 2020
Kamp von, A., Klamt, S.
core   +1 more source

Synergistic Spin‐Polarization and Single‐Atom Engineering in Magnetic Heterojunctions for Efficient Solar Water Splitting

Advanced Science, EarlyView.
High‐throughput screening led to the identification of 67 Z‐scheme heterojunctions (comprising 2D magnetic transition metal halides and non‐magnetic transition metal chalcogenides). For CrI3/MoTe2 and CrI3/WTe2, electronic structure analysis demonstrated that synergistic crystallographic point group and built‐in electric field effects generate a ...
Hongyang Ren, Zhenzhou Guo, Huirong Wu, Peilin Huang, Jie Yang, Jie Zhang, Guangqian Ding, Hongkuan Yuan, Biao Wang   +8 more
wiley   +1 more source

All‐in‐One Underwater Quality Evaluation Metamaterial With Mechanical Robustness, Sound Attenuation, and Diffuse Reflection

Advanced Science, EarlyView.
In this work, a bioinspired all‐in‐one underwater quality evaluation metamaterial, combining sound attenuation, diffuse reflection, and mechanical robustness, is proposed based on jumping spider locomotion and human skeletal biomechanics. Meanwhile, a CNN‑driven quality evaluation framework is established for theoretically dimension‐reduced ...
Hongze Li, Zhenyu Li, Jinshui Yang, Jianhao Wu, Yidan Chen, Linzhi Wu, Hong Hu, Penglin Gao, Yegao Qu   +8 more
wiley   +1 more source

Sustainable Materials Design With Multi‐Modal Artificial Intelligence

Advanced Science, EarlyView.
Critical mineral scarcity, high embodied carbon, and persistent pollution from materials processing intensify the need for sustainable materials design. This review frames the problem as multi‐objective optimization under heterogeneous, high‐dimensional evidence and highlights multi‐modal AI as an enabling pathway.
Tianyi Xu, Tianshuo Wei, Yan Ge, Bo Peng, Yue Li, Maolin Wang, Peng Wen, Chao Yang, Ye Wei   +8 more
wiley   +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

Computer-aided solvent selection and design for efficient chemical processes

, 2020
Linke, S., McBride, K., Song, Z., Sundmacher, K., Zhou, T.   +4 more
core   +1 more source

Wearable Tailored Passive Radiative Cooling Textile for Flexible Electronic Integration

Advanced Science, EarlyView.
A scalable, additive‐free wearable tailored passive radiative cooling textile (WRCT) with hierarchically structured fibers delivers exceptional thermal management, combining >95% solar reflectance, 0.96 mid‐infrared emissivity, and ultralow thermal conductivity (0.041 W/m·K).
Lung Chow, Jianpeng Zhang, Zehua Peng, Denglin Ye, Binbin Zhang, Jian Li, Wooyoung Park, Chentao Du, Xingcan Huang, Chun Ki Yiu, Yuze Qiu, Jingkun Zhou, Zhenlin Chen, Yuyu Gao, Weibin Zhu, Pengcheng Wu, Guangyao Zhao, Qiang Zhang, Yuan Guo, Zuowei Sun, Zhan Shen, Shuaiqi Ren, Sang Min Won, Jiyu Li, Xinge Yu   +24 more
wiley   +1 more source

Tuning Defects in Ni‐Doped Maghemite for Enhanced Solar Driven Oxygen Evolution: Insights From Operando X‐Ray Spectroscopies

Advanced Science, EarlyView.
ABSTRACT Maghemite (γ$\gamma$‐Fe2${\rm Fe}_2$O3${\rm O}_{3}$) is a promising non‐precious‐metal‐containing photocatalyst for water oxidation (OER). Despite being less studied than Hematite, it offers similar corrosion resistance and a favorable band structure, along with higher conductivity and the advantage of an adaptable spinel structure.
Francesco Paparoni, Hélène Magnan, Antoine Barbier, Andrea Zitolo, AndreaDi Cicco, Javad Rezvani, Emiliano Fonda   +6 more
wiley   +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