Results 91 to 100 of about 14,683 (262)

A New Switchable Zr12 Oxocluster Based Large Pore Metal–Organic Framework Functionalized With Spin Crossover Complexes for Acetic Acid Colorimetric Sensing

Angewandte Chemie, EarlyView.
We present here (1)⊂MIP‐216(Zr), a new hybrid material composed of an FeII spin crossover complex (1) loaded in the pores of a new hydrophobic metal–organic framework (MIP‐216(Zr), that presents a high affinity toward acetic acid and acts as a highly sensitive colorimetric sensor of acetic acid vapor due to a spin state switching of the encapsulated ...
Emmelyne Cuza, Chenchen Cao, Abeer Mohtar, Mohammad Wahiduzzaman, William Shepard, Guillaume Maurin, Moises L. Pinto, Christian Serre, Antoine Tissot   +8 more
wiley   +2 more sources

Graphically Querying RDF Using RDF-GL

, 2010
In today's data-driven world, we observe an ever-increasing need for information, which fuels the importance of the ability to query large databases quickly and efficiently. For a large share, this growing need is addressed by tools and languages aimed at performing complex queries on distributed data.
Hogenboom, F.P., Milea, D.V., Frasincar, F., Kaymak, U.   +3 more
openaire   +2 more sources

Breaking the Polarity–Coordination Coupling in Electrolyte Design for High‐Voltage Lithium Batteries

Advanced Energy Materials, EarlyView.
Steric and electronic co‐regulation of 2,2,2‐trifluoro‐N, N‐dimethylethylamide (DMTFA) decouples high polarity from strong Li+ coordination, creating an anion‐mediated pseudo‐weakly solvating electrolyte. This design lowers Li+ desolvation barriers, enhances Li+ mobility, and builds B‐, F‐, and N‐rich inorganic interphases, enabling stable 3.0–4.6 V ...
Xue Li, Shangquan Zhao, Yifan Wu, Naigen Zhou, Fei Luo, Runze Liu, Chengjin Peng, Junzhi Li, Stefano Passerini, Shan Fang   +9 more
wiley   +1 more source

A High‐Voltage Membrane‐Free Li–Organic Hybrid Flow Battery Using Eutectic Lithium Chemistry

Angewandte Chemie, EarlyView.
A high‐voltage (3.6 V) membrane‐free Li–organic hybrid flow battery is enabled by a deep‐eutectic lithium electrolyte composed of trifluoroacetamide (TFAD) and LiPF6, paired with a dichloromethane (DCM) catholyte containing phenothiazine (PTZ). The TFAD/LiPF6 eutectic provides fast Li+ transport and stable Li‐metal cycling, while the immiscible TFAD ...
Xiao Wang, Bindu Dahal, Yuhang Tang, Jack J. McGrath, Rabin Siwakoti, Feng Wang, Jun Cheng, Jianbing “Jimmy” Jiang   +7 more
wiley   +2 more sources

Reconstructing Solvation Structure via Strongly Nucleophilic Anions for High‐Rate and Low‐Temperature Graphite||LFP Pouch Cells in PC‐Based Electrolyte

Advanced Energy Materials, EarlyView.
A nucleophilic‐anion‐regulated solvation strategy is developed for Propylene carbonate (PC)‐based electrolytes, where NO3−${\mathrm{NO}}_3^ - $ preferentially enters the Li+ solvation sheath and replaces coordinated PC molecules without sacrificing ionic conductivity.
Dichang Guan, Wenting Jia, Yue Fei, Zhiyuan Xue, Huan Ni, Guorong Hu, Zhongdong Peng, Yanbing Cao, Jian Wang, Qiang Liu, Ke Du, Ge Li   +11 more
wiley   +1 more source

Revisiting Coulombic Efficiency Paradigm: Electrolyte Additive Design for Lithium Metal Batteries

Angewandte Chemie, EarlyView.
Coulombic efficiency (CE) is a key metric for screening advanced electrolyte formulations for rechargeable batteries. Combined with interphasial characterizations, statistical analyses of CE data uncover the synergistic interaction between fluorinated additives and salt anions, enabling more precise correlations of chemical functionalities with ...
Qixin Wang, Jiaxun Yang, Pu Li, Kun Zhao, Xinxin Zhang, Bowen Zheng, Qiangfu Sun, Zhongyang Zhang, Wenfang Feng, Javier Carrasco, Hailong Yu, Gebrekidan Gebresilassie Eshetu, Egbert Figgemeier, Michel Armand, Xuejie Huang, Zhibin Zhou, Heng Zhang   +16 more
wiley   +2 more sources

GraphRAG for engineering diagrams: ChatP&ID enables LLM interaction with P&IDs

AIChE Journal, EarlyView.
Abstract Piping and Instrumentation Diagrams (P&IDs) are central to process engineering workflows, yet extracting information from them remains a tedious and time‐consuming task. This work introduces ChatP&ID, a framework enabling natural‐language interaction with smart P&IDs through Graph Retrieval‐Augmented Generation (GraphRAG), to our knowledge ...
Achmad Anggawirya Alimin, Artur M. Schweidtmann   +1 more
wiley   +1 more source

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

Harnessing Machine Learning to Understand and Design Disordered Solids

Advanced Intelligent Discovery, EarlyView.
This review maps the dynamic evolution of machine learning in disordered solids, from structural representations to generative modeling. It explores how deep learning and model explainability transform property prediction into profound physical insight.
Muchen Wang, Yue Fan
wiley   +1 more source

Multiple context-free path querying by matrix multiplication

Научно-технический вестник информационных технологий, механики и оптики
Many graph analysis problems can be formulated as formal language-constrained path querying problems where the formal languages are used as constraints for navigational path queries.
I. V. Epelbaum, R. Sh. Azimov, S. V. Grigorev   +2 more
doaj   +1 more source