Výsledky vyhledávání - "Yuan Bin She"

Akademický článek

Transfer learning across different chemical domains: virtual screening of organic materials with deep learning models pretrained on small molecule and chemical reaction data

Autor: Chengwei Zhang, Yushuang Zhai, Ziyang Gong, Hongliang Duan, Yuan-Bin She, Yun-Fang Yang, An Su

Publikováno v: Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-13 (2024)

Abstract Machine learning is becoming a preferred method for the virtual screening of organic materials due to its cost-effectiveness over traditional computationally demanding techniques. However, the scarcity of labeled data for organic materials p

Externí odkaz: https://doaj.org/article/3b1734a7fe0e4b478e8a5d7f08071b6f

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Akademický článek

Double boron–oxygen-fused polycyclic aromatic hydrocarbons: skeletal editing and applications as organic optoelectronic materials

Autor: Guijie Li, Kewei Xu, Jianbing Zheng, Xiaoli Fang, Yun-Fang Yang, Weiwei Lou, Qingshan Chu, Jianxin Dai, Qidong Chen, Yuning Yang, Yuan-Bin She

Publikováno v: Nature Communications, Vol 14, Iss 1, Pp 1-16 (2023)

Abstract An efficient one-pot strategy for the facile synthesis of double boron–oxygen-fused polycyclic aromatic hydrocarbons (dBO-PAHs) with high regioselectivity and efficient skeletal editing is developed. The boron–oxygen-fused rings exhibit

Externí odkaz: https://doaj.org/article/7214d34849624d6f8da85698ce89add8

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Akademický článek

Efficient Inhibition of Deep Conversion of Partial Oxidation Products in C-H Bonds’ Functionalization Utilizing O2 via Relay Catalysis of Dual Metalloporphyrins on Surface of Hybrid Silica Possessing Capacity for Product Exclusion

Autor: Yu Zhang, Xiao-Ling Feng, Jia-Ye Ni, Bo Fu, Hai-Min Shen, Yuan-Bin She

Publikováno v: Biomimetics, Vol 9, Iss 5, p 272 (2024)

To inhibit the deep conversion of partial oxidation products (POX-products) in C-H bonds’ functionalization utilizing O2, 5-(4-(chloromethyl)phenyl)-10,15,20-tris(perfluorophenyl)porphyrin cobalt(II) and 5-(4-(chloromethyl)phenyl)-10,15,20-tris(per

Externí odkaz: https://doaj.org/article/959cf4f0f6fb44ba834ec5a474094a99

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Akademický článek

Efficient and Selective Oxygenation of Cycloalkanes and Alkyl Aromatics with Oxygen through Synergistic Catalysis of Bimetallic Active Centers in Two-Dimensional Metal-Organic Frameworks Based on Metalloporphyrins

Autor: Xin-Yan Zhou, Bo Fu, Wen-Dong Jin, Xiong Wang, Ke-Ke Wang, Mei Wang, Yuan-Bin She, Hai-Min Shen

Publikováno v: Biomimetics, Vol 8, Iss 3, p 325 (2023)

Confined catalytic realms and synergistic catalysis sites were constructed using bimetallic active centers in two-dimensional metal-organic frameworks (MOFs) to achieve highly selective oxygenation of cycloalkanes and alkyl aromatics with oxygen towa

Externí odkaz: https://doaj.org/article/d31741000ff24355819f70af3c47d4ff

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Akademický článek

Computational Exploration of Dirhodium Complex-Catalyzed Selective Intermolecular Amination of Tertiary vs. Benzylic C−H Bonds

Autor: Xing-Xing Su, Xia-He Chen, De-Bo Ding, Yuan-Bin She, Yun-Fang Yang

Publikováno v: Molecules, Vol 28, Iss 4, p 1928 (2023)

The mechanism and origins of site-selectivity of Rh2(S-tfpttl)4-catalyzed C(sp3)–H bond aminations were studied using density functional theory (DFT) calculations. The synergistic combination of the dirhodium complex Rh2(S-tfpttl)4 with tert-butylp

Externí odkaz: https://doaj.org/article/c8e54286c6424bbbb5fc68265509e67e

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A theoretical study of the ligand-controlled palladium-catalysed regiodivergent synthesis of dibenzosilepin derivatives

Autor: Xueyuan Yan, Miao Yang, Yuan-Bin She, Yun-Fang Yang

Publikováno v: Dalton Transactions. 52:737-746

The mechanism and origin of the regioselectivity of ligand-controlled palladium-catalysed reigodivergent synthesis of silicon-bridged π-conjugated compounds were elucidated with density functional theory calculations.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::781d5982d77d3f18d3ed76f68518fdff
https://doi.org/10.1039/d2dt03767j

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Deep transfer learning for predicting frontier orbital energies of organic materials using small data and its application to porphyrin photocatalysts

Autor: An Su, Xin Zhang, Chengwei Zhang, Debo Ding, Yun-Fang Yang, Keke Wang, Yuan-Bin She

Publikováno v: Physical Chemistry Chemical Physics. 25:10536-10549

A deep transfer learning approach is used to predict HOMO/LUMO energies of organic materials with a small amount of training data.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::045f07faa11fea63fe204580daaa94cf
https://doi.org/10.1039/d3cp00917c

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Akademický článek

Characterization of Aroma-Active Components and Antioxidant Activity Analysis of E-jiao (Colla Corii Asini) from Different Geographical Origins

Autor: Shan Zhang, Lu Xu, Yang-Xi Liu, Hai-Yan Fu, Zuo-Bing Xiao, Yuan-Bin She

Publikováno v: Natural Products and Bioprospecting, Vol 8, Iss 2, Pp 71-82 (2018)

Abstract E-jiao (Colla Corii Asini, CCA) has been widely used as a healthy food and Chinese medicine. Although authentic CCA is characterized by its typical sweet and neutral fragrance, its aroma components have been rarely investigated. This work in

Externí odkaz: https://doaj.org/article/446a570225f04a16bda9c2a7bfe99eed

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