Results 151 to 160 of about 89,778 (250)

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

MIS FTALOSIANIN KOMPLEKSIDAGI IZOINDOL LIGANDINING HOMO-LUMO TAHLILI

Ligand molekulasining elektron zichligi taqsimoti, HOMO-LUMO energiya oralig‘i, dipol momenti, elektrostatik potensial yuzalari hamda reaktivlik indekslari aniqlanib, ularning kompleksning umumiy barqarorligiga ta’siri tahlil etildi. Tadqiqot natijalari mis ionining koordinatsion muhitdagi elektronik roli va ligand bilan o‘zaro ta’sirini chuqur ...
SHUKUROV, DILMUROD, SAIDOVA, ZILOLA, ESHMURODOV, SHOXRUH   +2 more
openaire   +1 more source

Spectroscopic Characterizations and DFT Calculations of Olanzapine: Thermochemistry, HOMO-LUMO, FT-IR, MEP, and Hirshfeld Surface (HS) Analyses

Olanzapine (OZ) was investigated quantum chemically using the Density Functional Theory (DFT) approach, and its surface was analyzed spectrochemically. To obtain the optimized structure, which serves as the basis for all other calculations, the LanL2DZ ...
KEBİROĞLU, Mehmet Hanifi, AK, Fermin
core   +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

Concerning the FERMO concept and Pearson's Hard and Soft acid-base principle

Journal of the Brazilian Chemical Society, 2006
The FERMO concept was successfully applied to the Pearson's Hard and Soft acid-base principle for four ambidentate ligands. Using an intuitive statement based on the HOMO-LUMO approach to the hardness and softness, the FERMO-LUMO gaps correctly describe ...
Silva Rodrigo R. da, Santos Joana M., Ramalho Teodorico C., Figueroa-Villar J. Daniel   +3 more
doaj  

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

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

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

Electrostatic Potential Complementarity for Thickness‐Tolerant Cathode Interlayers in High‐Efficiency Organic and Tandem Solar Cells

Advanced Science, EarlyView.
Two model molecules — trimesic acid (TMA) and phloroglucinol (PG) — with opposite central electrostatic potential (ESP) distributions are employed to elucidate how molecular electrostatic interactions regulate the cathode interlayer (CIL) PDINN. Electrostatic potential complementarity is revealed as the intrinsic origin of thickness sensitivity in CILs,
Xiaoman Ding, Dana Mukasheva, Jiaxu Che, Guangye Zhang, Xiuze Hei, Haoran Lin, Jie Lv, Patrick Fong, Zhiwei Ren, Annie Ng, Mingjian Yuan, Hongyu Zhang, Gang Li, Hanlin Hu   +13 more
wiley   +1 more source

Computational Study of C2-C10 Carbon Cluster Stability via HOMO-LUMO Gaps Analysis

The exploration of linear and cyclic carbon clusters has been a topic of widespread interest in recent years, particularly in materials discovery and nanotechnology.
James, Anna, Kaledin, Martina, Ross, Alexis R.   +2 more
core