Results 191 to 200 of about 459,653 (272)

Molecular Design and Interfacial Functions of Self‐Assembled Monolayers for Perovskite and Tandem Solar Cells

Advanced Energy Materials, EarlyView.
We identify two decisive levers for SAM interfaces: molecular design (carboxylic acid‐based, phosphonic acid, other anchoring chemistries, and polymeric SAMs) and mixing routes (co‐assembly, in situ assembly, pre‐ and post‐treatment). Coordinated tuning of headgroups and assembly pathways optimises energy alignment and film formation, suppresses ...
Jiaxu Zhang, Bochun Kang, Feng Yan
wiley   +1 more source

Machine-Learning Interatomic Potentials Achieving CCSD(T) Accuracy for Systems with Extended Covalent Networks and van der Waals Interactions. [PDF]

J Chem Theory Comput
Ikeda Y, Forslund A, Kumar P, Ou Y, Jung JH, Köhn A, Grabowski B.   +6 more
europepmc   +1 more source

Glucosinolate and Isothiocyanate Profiles in Different Varieties of Raphanus sativus Seed via Multivariate Data Analysis

AgriFood: Journal of Agricultural Products for Food, EarlyView.
Through HPLC–MS/MS analysis and multivariate statistics, raphani semen (RS) varieties with high functional components were screened. The white raphani semen “Xuebawang” was identified as ideal for further study due to its high bioactive content: glucoraphenin (9010.27 mg/100 g), glucoraphanin (1027.76 mg/100 g), sulforaphane (66.14 mg/100 g), and ...
Yonghua Li, Dongmei Lin, Peng Wu, Rui Gao, Jingxiu Bi, Yuying Jiang, Tong Zhao, Xuexia Yuan, Jianhan Xu, Pingxiang Liu, Yutao Wang   +10 more
wiley   +1 more source

Novel eugenol/limonene nanoplatform as a new remedy against bacterial lung infections. [PDF]

Sci Rep
Elwakil BH, Shaaban MM, Bakr BA, Hamed MT, Raj Paudel K, Atia AM, Zakaria M.   +6 more
europepmc   +1 more source

Interpretable Machine Learning for Solvent‐Dependent Carrier Mobility in Solution‐Processed Organic Thin Films

Advanced Intelligent Discovery, EarlyView.
This work establishes a correlation between solvent properties and the charge transport performance of solution‐processed organic thin films through interpretable machine learning. Strong dispersion interactions (δD), moderate hydrogen bonding (δH), closely matching and compatible with the solute (quadruple thiophene), and a small molar volume (MolVol)
Tianhao Tan, Lian Duan, Dong Wang
wiley   +1 more source

From rice-husk waste to selective BTEX adsorbents: modified MWCNTs reveal a co-adsorption swing effect and improve field monitoring. [PDF]

RSC Adv
Le AHQ, Hoang HY.
europepmc   +1 more source

Topology‐Aware Machine Learning for High‐Throughput Screening of MOFs in C8 Aromatic Separation

Advanced Intelligent Discovery, EarlyView.
We screened 15,335 Computation‐Ready, Experimental Metal–Organic Frameworks (CoRE‐MOFs) using a topology‐aware machine learning (ML) model that integrates structural, chemical, pore‐size, and topological descriptors. Top‐performing MOFs exhibit aromatic‐enriched cavities and open metal sites that enable π–π and C–H···π interactions, serving as ...
Yu Li, Honglin Li, Jialu Li, Wan‐Lu Li
wiley   +1 more source

Does Aromaticity Drive Metal Cation Binding to Nanographenes? Insights Into Regioselectivity and Cation- $$ \pi $$ Bonding. [PDF]

J Comput Chem
Charapale O, Posada-Pérez S, Poater A, Solà M.   +3 more
europepmc   +1 more source

Identification of Exhaled Volatile Organic Compounds Biomarkers for Lung Cancer Under Data‐Limited Conditions Using Data Augmentation and Multi‐View Feature Selection

Advanced Intelligent Discovery, EarlyView.
This work introduces a novel framework for identifying non‐small cell lung cancer biomarkers from hundreds of volatile organic compounds in breath, analyzed via gas chromatography‐mass spectrometry. This method integrates generative data augmentation and multi‐view feature selection, providing a stable and accurate solution for biomarker discovery in ...
Guancheng Ren, Bohao Liu, Zhiyuan Qu, Xue Jiang, Heng Zhao, Danyao Qu, Ruizhi Ning, Chen Su, Taoping Liu, Guangjian Zhang, Weiwei Wu   +10 more
wiley   +1 more source