Results 151 to 160 of about 24,268 (256)

Sequential Ag doping of Au₂₅ ^- atomically precise nanoclusters induces alternating positive and negative shifts of the HOMO-LUMO gap. [PDF]

Chem Sci
Fagan JW, Syed N, Wen W, Hernández HM, Muñoz-Castro A, Johnson CJ.   +5 more
europepmc   +1 more source

A Computational Strategy for Identifying Self‐Assembling Food‐Derived Molecules for Antiparasitic Nanotherapy

Advanced Science, EarlyView.
An integrated computational screening strategy identified ursolic acid (UA) and 18β‐glycyrrhetinic acid (18βGA) as a self‐assembling food‐derived molecular pair. The resulting carrier‐free nanoparticles (UA‐18βGA) showed synergistic antiparasitic activity, reduced combined toxicity, and host‐protective anti‐inflammatory effects in zebrafish and murine ...
Shenye Qu, Ting Wang, Jietao Liu, Jiacheng Qin, Bin Yang, Yihang Liu, Pengfei Li, Gaoxue Wang, Fei Ling   +8 more
wiley   +1 more source

Accurate Prediction of HOMO-LUMO Gap Using DFT Functional and Application to Next-Generation Organic Telluro[n]Helicenes Materials. [PDF]

J Comput Chem
Kumar R, Kar R, Maity DK.
europepmc   +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

Blue‐Emitting ZnSe(Te) Quantum Dots and Light‐Emitting Diodes

Advanced Science, EarlyView.
 . ABSTRACT Zn‐based quantum dots (QDs) have been regarded as the most promising Cd‐free candidates for blue‐emitting applications. ZnSe QDs exhibit an ultra‐narrow full width at half maximum (FWHM), high photoluminescence quantum yield (PLQY), and excellent environmental stability, making them ideal for blue‐violet emitters.
Lijin Wang, Aiwei Tang, Jingbi You
wiley   +1 more source

Effect of Molecular Structure on the B3LYP-Computed HOMO-LUMO Gap: A Structure -Property Relationship Using Atomic Signatures. [PDF]

ACS Omega
Mohamed A, Visco DP, Breimaier K, Bastidas DM.   +3 more
europepmc   +1 more source

Advances and Perspectives in Graphene‐Based Quantum Dots Enabled Neuromorphic Devices

Advanced Science, EarlyView.
Graphene‐based QDs are zero‐dimensional carbon nanomaterials with pronounced quantum confinement and tunable electronic structures. Herein, we summarize their synthesis strategies and functionalization methods, and highlight their functional roles and operating mechanisms in devices, as well as recent advances in neuromorphic electronics. We anticipate
Yulin Zhen, Wei Zeng, Zherui Zhao, JiYu Zhao, Ziyan Huang, Zhuo Chen, Kui Zhou, Guanglong Ding, Su‐Ting Han, Ye Zhou   +9 more
wiley   +1 more source

Electronic‐State Polarization Engineering‐Regulated Fluorinated Covalent Organic Framework Nanocables for Fast Lithium‐Ion Storage

Advanced Science, EarlyView.
Electronic‐state polarization engineering is realized by constructing fluorinated COF nanocables on conductive CNTs scaffolds. The polar C─F units generate localized electric fields and strong ion‐dipole interactions, promoting Li+ adsorption and transport.
Kaifu Xu, Jianfei Shi, Yuting Qin, Di He, Chengyin Wang, Tianyi Wang   +5 more
wiley   +1 more source

Intermolecular Aggregation‐Induced Delayed Fluorescence Scintillators for Ultrahigh‐Resolution X‐Ray Imaging

Advanced Science, EarlyView.
An intermolecular AIDF strategy enables an organic X‐ray scintillator (OXST) that resists concentration quenching and efficiently utilizes singlet and triplet excitons. The AIDF emitter, embedded in a polysulfone matrix, yields bright, flexible, and transparent scintillation screens with ultralow detection limits and high spatial resolution, offering a
Jie Yuan, Ying Liu, Botao Zheng, Xu Zhao, Yongrong Wang, Peng Zhang, Yifei Liu, Jingxia Zheng, Ping Li, Jianwei Li, Shen Xu, Runfeng Chen, Ye Tao   +12 more
wiley   +1 more source

Ultrathin Quasi‐2D Perovskite‐Organic Segregated‐Structure Coupling for High‐Performance Narrowband Photomultiplication Detectors

Advanced Science, EarlyView.
Quasi‐2D perovskite‐organic segregated‐structure coupling enables low‐power narrowband photomultiplication photodetectors with 110 nm perovskite layer. The optimal device achieves 1200% EQE and 1.82 × 1011 Jones D* at 3 V, offering a new strategy for miniaturized high‐selectivity optoelectronic sensing.
Hongfei Qu, Peng He, Xingchao Zhao, Yongchao Xie, Fulong Huang, Xiaoling Ma, Byung Hui Lee, Han Young Woo, Yumeng Shi, Zuliang Zhuo, Fujun Zhang, Xixiang Zhu   +11 more
wiley   +1 more source