Results 201 to 210 of about 221,999 (298)

Enhancing cancer drug discovery: QSAR modeling with machine learning and chemical representations. [PDF]

PLoS One
Acosta-Murillo R, Ortiz-Bayliss JC, Zapata-Morin PA.   +2 more
europepmc   +1 more source

Isosteric Substitution Enables Rational Design of Two‐Dimensional Energetic Crystals

Advanced Science, EarlyView.
Isosteric substitution transforms a classical nitro–amine motif into two‐dimensional aminofurazans with performance beyond TATB. ABSTRACT Two‐dimensional (2D) energetic crystals dissipate mechanical insult via interlayer slip, yet their molecular design space remains narrow.
Linyuan Wen, Wentong Tu, Tao Yu, Chao Chen, Zhixiang Zhang, Zhixiang Xie, Yingzhe Liu   +6 more
wiley   +1 more source

Privileged structure-based molecular fingerprints for organic electronic materials: towards intuitive machine learning interpretation. [PDF]

J Cheminform
Yang TW, Jo SH, Suh MC.
europepmc   +1 more source

Energy‐Resolved Femtosecond Dynamics of Plasmon‐Induced Hole Injection at Au/GaN Heterointerfaces

Advanced Science, EarlyView.
We reveal the spectral signature of ultrafast nonthermal hot‐hole transfer at plasmonic heterointerfaces, which reshapes hot‐carrier relaxation dynamics and significantly enhances hydrogen evolution, providing a mechanistic basis for optimizing hot‐carrier utilization in photocatalysis.
Yuying Gao, Yuxin Xie, Jonathan Diederich, Christian Höhn, Klaus Schwarzburg, Fengtao Fan, Can Li, Roel van de Krol, Dennis Friedrich   +8 more
wiley   +1 more source

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

Evaluation of the Influence of Bottle Type on the Acquisition of SORS Spectra of Extra Virgin and Virgin Olive Oils. [PDF]

Foods
Jiménez-Hernández G, Ortega-Gavilán F, Bagur-González MG, García-Mena J, Montoro-Alonso S, González-Casado A.   +5 more
europepmc   +1 more source

Design of Single‐Atom Nanozymes for Precision Treatment of Erectile Dysfunction with Integrated Single‐Cell RNA Sequencing and Machine Learning

Advanced Science, EarlyView.
It is innovatively utilized single‐cell RNA sequencing to explore the underlying causes of diabetes mellitus‐induced erectile dysfunction, followed by machine learning‐driven design of a single‐atom nanozyme (Fe‐DMOF) for precision treatment of erectile dysfunction.
Xiang Zhou, Xi Zhang, Sihan Chen, Mengchi Yu, Yilan Hu, Chi Gan, Xianghu Meng, Long Li, Ninghong Song   +8 more
wiley   +1 more source

Capturing individual variation in children's electroencephalograms during nREM sleep. [PDF]

PLoS Comput Biol
Heikkinen V, Merz S, Salmelin R, Vanhatalo S, Lauronen L, Liljeström M, Renvall H.   +6 more
europepmc   +1 more source

Dynamic Covalent Networks of Molecular Clusters for Hard and Impact‐Resistant Glass with Feasible Processability

Advanced Science, EarlyView.
Molecular granular material glass is fabricated by crosslinking sub‐nm POSS clusters with dynamic borate ester bonding while the materials combine high transparency, modulus, and hardness with superior impact resistance and (re)processability, offering a promising strategy for creating robust yet highly processable organic glasses.
Haiyan Xiao, Jia‐Fu Yin, Linjie Lan, Wei Liu‐Fu, Panchao Yin   +4 more
wiley   +1 more source

Biolipid Film‐Fused Electrochemiluminescence for Multipurpose In Situ Bioassays

Advanced Science, EarlyView.
An ECL‐emissive, membrane‐interactive scaffold was fabricated, and facilely fused with natural and non‐native phospholipids into multifactorial mimicries of cytomembranes and vesicles for in vitro representative membrane‐process probing. Such a biointerface‐based, state‐sensitive ECL paradigm not only pinpointed proximal phenomena, including channeling
Jialiang Chen, Bin Li, Yingying Wang, Fulin Zhu, Wenxuan Yang, Xuanyu Fu, Tiantian Man, Qiuyue Wu, Kewei Ren, Shengyuan Deng   +9 more
wiley   +1 more source