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npj Computational Materials 2021年第1期7卷 1609-1618页

作者： Yu Gan guanjie wang Jian Zhou Zhimei Sun School of Materials Science and Engineering Beihang UniversityBeijing 100191China Center for Integrated Computational Materials Engineering International Research Institute for Multidisciplinary ScienceBeihang UniversityBeijing 100191China

Layered IV-V-VI semiconductors have immense potential for thermoelectric(TE)applications due to their intrinsically ultralow lattice thermal ***,it is extremely difficult to assess their TE performance via experimental trial-and-error ***,we present a machine-learning-based approach to accelerate the discovery of promising thermoelectric candidates in this chalcogenide *** on a dataset generated from high-throughput ab initio calculations,we develop two highly accurateand-efficient neural network models to predict the maximum ZT(ZT_(max))and corresponding doping type,*** top candidate,n-type Pb_(2)Sb_(2)S_(5),is successfully identified,with the ZT_(max) over 1.0 at 650 K,owing to its ultralow thermal conductivity and decent power ***,we find that n-type Te-based compounds exhibit a combination of high Seebeck coefficient and electrical conductivity,thereby leading to better TE performance under electron doping than hole *** p-type TE performance of Se-based semiconductors is superior to n-type,resulting from large Seebeck coefficient induced by high density-ofstates near valence band edges.

关键词： performance doping semiconductors

Exploring the mathematic equations behind the materials science data using interpretable symbolic regression

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Interdisciplinary Materials 2024年第5期3卷 637-657页

作者： guanjie wang Erpeng wang Zefeng Li Jian Zhou Zhimei Sun School of Materials Science and Engineering Beihang UniversityBeijingChina School of Integrated Circuit Science and Engineering Beihang UniversityBeijingChina

Symbolic regression(SR),exploring mathematical expressions from a given data set to construct an interpretable model,emerges as a powerful computational technique with the potential to transform the“black box”machining learning methods into physical and chemistry interpretable expressions in material science *** this review,the current advancements in SR are investigated,focusing on the underlying theories,fundamental flowcharts,various techniques,implemented codes,and application *** predominantly,the challenging issues and future opportunities in SR that should be overcome to unlock the full potential of SR in material design and research,including graphics processing unit accelera-tion and transfer learning algorithms,the trade-off between expression accuracy and complexity,physical or chemistry interpretable SR with generative large language models,and multimodal SR methods,are discussed.

关键词： explainable machine learning material database materials science representation learning symbolic regression

N-heterocyclic carbene-catalyzed atroposelective synthesis of axially chiral 5-aryl 2-pyrones from enals

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Science China Chemistry 2022年第10期65卷 1953-1961页

作者： guanjie wang Juhui Huang Linxue Zhang Jinna Han Xiaoxiang Zhang Jie Huang Zhenqian Fu Wei Huang Key Laboratory of Flexible Electronics&Institute of Advanced Materials Institute of Advanced SynthesisSchool of Chemistry and Molecular EngineeringNanjing Tech UniversityNanjing 211816China Jiangsu Co-Innovation Center of Efficient Processing and Utilization of Forest Resources College of Chemical EngineeringNanjing Forestry UniversityNanjing 210037China Ningbo Institute Chongqing Technology innovation CenterFrontiers Science Center for Flexible Electronics(FSCFE)Northwestern Polytechnical UniversityXi’an 710072China

Axially chiral molecules have been widely used in inorganic,material and medicinal *** with well-established N-heterocyclic carbene(NHC)-catalyzed asymmetric construction of centrally chiral molecules,NHC-catalyzed atroposelective synthesis of axially chiral molecules remains largely ***,alkynyl acyl azolium intermediates were commonly used in constructing a heteroaryl ring to furnish axially enantioenriched *** inherent character of the intermediates often led to react with sterically hindered substrates ***,we have successfully disclosed the atroposelective synthesis of axially chiral heteroaryl-aryls from sterically hindered enols through the use of chiral NHCs as catalysts for highly enantioselective Coates-Claisen rearrangements via catalytically generatedα,β-unsaturated acyl *** approach will enable the concise synthesis of valuable tetra-ortho-substituted 2-pyrones in one step with good yield and chirality control.

关键词： N-heterocyclic carbene organocatalysis atroposelective synthesis 2-pyrones enals

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Carbene-Catalyzed Asymmetric Ring-Opening Reaction of Biaryl Lactams to Access Axially Chiral Biaryls

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Chinese Journal of Chemistry 2024年第15期42卷 1734-1740页

作者： guanjie wang Guowei Yuan Chenlong Wei Ye Zhang Haibin Zhu Weiqi Yang Dongping Shi Xiaoxiang Zhang Zhenqian Fu Institute of Advanced Materials Nanjing Tech UniversityNanjingJiangsu 211816China Jiangsu Co-Innovation Center of Efficient Processing and Utilization of Forest Resources College of Chemical EngineeringNanjing Forestry UniversityNanjingJiangsu 210037China

Axially chiral biaryls represent the most important class of atropisomers,and they widely exist in natural products and biologically active *** also constitute a unique scaffold for chiral ligands and catalysts in organic *** development of synthetic methods to obtain such chiral compounds has received widespread attention,among which catalytically atroposelective ring-opening of configurationally labile compounds represents one of the most attractive *** substrates with strained cyclic structures,such as the renowned Bringmann's lactones,can undergo asymmetric transformation into stable *** advancement primarily relies on metal catalyst combined with well-designed chiral ligands,the approaches utilizing organocatalysis as a critical resolution strategy are notably *** this study,we disclosed a N-heterocyclic carbene(NHC)-catalyzed asymmetric ring-opening reaction of biaryl lactams via direct atroposelective nucleophilic *** optimized bulky carbene catalyst ensures that the reaction can proceed under mild conditions,affording the desired product with good to excellent yields and atroposelectivity.

关键词： N-Heterocyclic carbene Axially chiral biaryls Organocatalysis Ring-opening reactions Dibenzo cyclic lactams Axially chiral amino acids Amide C-N bond activation Atropisomerism Asymmetric catalysis Lactams

Desymmetrization of Cyclic 1,3-Diketones under N-Heterocyclic Carbene Organocatalysis:Access to Organofluorines with Multiple Stereogenic Centers

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Research 2021年第1期2021卷 1495-1507页

作者： guanjie wang Min Zhang Yezhi Guan Ye Zhang Xianfang Hong Chenlong Wei Pengcheng Zheng Donghui Wei Zhenqian Fu Yonggui Robin Chi Wei Huang Key Laboratory of Flexible Electronics(KLOFE)&Institute of Advanced Materials(IAM)Nanjing Tech University(NanjingTech) 30 South Puzhu RoadNanjing 211816China College of Chemistry and Green Catalysis Center Zhengzhou UniversityZhengzhouHenan 450001China School of Chemistry and Molecular Engineering Nanjing Tech University(NanjingTech)30 South Puzhu RoadNanjing 211816China Laboratory Breeding Base of Green Pesticide and Agricultural Bioengineering Key Laboratory of Green Pesticide and Agricultural BioengineeringMinistry of EducationGuizhou UniversityHuaxi DistrictGuiyang 550025China Division of Chemistry&Biological Chemistry School of Physical&Mathematical SciencesNanyang Technological UniversitySingaporeSingapore 637371 Frontiers Science Center for Flexible Electronics(FSCFE)&Shaanxi Institute of Flexible Electronics(SIFE) Northwestern Polytechnical University(NPU)127 West Youyi RoadXi’an 710072China

Symmetric 1,3-diketones with fluorine or fluorinated substituents on the prochiral carbon remain to be ***,we have developed a novel prochiral fluorinated oxindanyl 1,3-diketone and successfully applied these substrates in carbene-catalyzed asymmetric ***,a versatile strategy for asymmetric generation of organofluorines with fluorine or fluorinated methyl groups has been *** stereogenic centers were selectively constructed with satisfactory *** diverse enantioenriched organofluorines were generated with excellent results in terms of yields,diastereoselectivities,and ***,exchanging fluorinated methyl groups to fluorine for this prochiral 1,3-diketones leads to switchable *** aspects and origin of stereoselectivity were studied by DFT ***,some of the prepared organofluorines demonstrated competitive antibacterial activities.

关键词： fluorine chiral asymmetric

Research on the Development of Drug Regulatory Science in China

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Asian Journal of Social Pharmacy 2022年第4期17卷 285-290页

作者： wang guanjie Shao Mingli School of Business Administration Shenyang Pharmaceutical UniversityShenyang 110016China National Institutes for Food and Drug Control Beijing 102629China China Society for Drug Regulation Beijing 100082China

Objective To study the situation of the development of China’s drug regulatory science and to provide some suggestions for its future *** Based on the origin of regulatory science in China,the methods of literature research and comparison were used to make a detailed analysis of China’s drug regulatory science plan and its implementation effect,the research direction,the number of key laboratories,regulatory science exchange conferences and professional papers published,so as to put forward the development trend of China’s regulatory *** and Conclusion According to China’s national conditions,the government should continue to promote the development of the regulatory science system from three aspects:basic theoretical research,discipline construction and action ***’s drug regulatory science can not only promote the rapid development of pharmaceutical industry,but also guarantee public health.

关键词： drug supervision science regulatory scientific plan development trend

MBenes-supported single-atom catalysts for oxygen reduction and oxygen evolution reactions by first-principles study and machine learning

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National Science Open 2024年第2期3卷 56-73页

作者： Erpeng wang guanjie wang Jian Zhou Zhimei Sun School of Materials Science and Engineering Beihang UniversityBeijing 100191China Center for Integrated Computational Materials Engineering International Research Institute for Multidisciplinary ScienceBeihang UniversityBeijing 100191China

Oxygen reduction reaction(ORR)and oxygen evolution reaction(OER)are key catalytic processes in various renewable energy conversion and energy storage ***,we systematically investigated the ORR and OER catalytic activity of the single-atom catalysts(SACs)composed of 4d/5d period transition metal(TM)atoms embedded on MBene substrates(TM-M_(2)B_(2)O_(2),M=Ti,Mo,and W).We found that TM dominates the catalytic activity compared to the MBene *** SACs embedded with Rh,Pd,Au,and Ir exhibit excellent ORR or OER catalytic ***,Rh-Mo2B2O2and Rh-W2B2O2are promising bifunctional catalysts with ultra-low ORR/OER overpotentials of 0.39/0.21 V and0.19/0.32 V,respectively,lower than that of Pt/RuO_(2)(0.45/0.42 V).Importantly,through machine learning,the models containing 10 element features of SACs were developed to quickly and accurately identify the superior ORR and OER *** findings provide several promising SACs for ORR and OER,and offer effective models for catalyst design.

关键词： oxygen reduction reaction oxygen evolution reaction single-atom catalysts catalytic activity machine learning

N-Heterocyclic Carbene(NHC) –Catalyzed Umpolung of Imines

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N-Heterocyclic Carbene(NHC) –Catalyzed Umpolung of Imines

基于模型-数据联合的光伏-光热系统储能量预测

中国化学会第十四届全国有机合成化学学术研讨会

作者： guanjie wang Zhenqian Fu Wei Huang Key Laboratory of Flexible Electronics (KLOFE) & Institute of Advanced Materials (IAM) Jiangsu National Synergetic Innovation Center for Advanced Materials (SICAM) Nanjing Tech University

With the pioneering discovery by Breslow, umpolung of aldehydes under NHC catalysis has been advanced predominantly focused on benzoin condensations and Stetter reactions. However, umpolung of electrophiles other than aldehydes under NHC catalysis is very rare. It is difficult to reverse the reactivity of unactivated imines owing to their lower reactivity compared with that of aldehydes. Moreover, developing oxidative reactions with the direct use of molecular dioxygen, and in particular, ambient air as the sole oxidant, is one of the most critical challenges to academic research and industrial application. In fact, ambient air or O as the sole oxidant in NHC-catalyzed reactions is mainly limited in the transformation of aldehydes to corresponding carboxylic acids and esters. Considering these two fundamental requirements, we realized a highly efficient aerobic oxidative amidations of aldimines under NHC and Li Cl cooperative catalysis via aza-Breslow intermediates in the presence of ambient air. Very recently, we addressed a highly efficient aerobic oxidative reaction of imines and nucleophiles(ROH, RRNH) with anti-oxidant promoted by carbene.

关键词： N-Heterocyclic Carbene umpolung imine aza-Breslow intermediate

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动力工程学报 2024年第6期44卷 911-918页

作者：田亮王冠杰华北电力大学自动化系河北保定071003

提出一种模型-数据联合预测方法,通过机理分析建立对象动态模型,并引入未来太阳辐射强度、用户负荷预测数据进行即时模型预测,通过注意力机制改进的卷积-长短时记忆混合神经网络建立数据预测模型,并引入历史数据进行滚动数据预测,然后... 详细信息

提出一种模型-数据联合预测方法,通过机理分析建立对象动态模型,并引入未来太阳辐射强度、用户负荷预测数据进行即时模型预测,通过注意力机制改进的卷积-长短时记忆混合神经网络建立数据预测模型,并引入历史数据进行滚动数据预测,然后利用卡尔曼滤波器对2种预测模型的输出结果进行融合,实现储能量的联合预测。结果表明:联合预测兼具2种方法的优势,能很好地解决储能量预测误差随时间累积的问题,并能够及时表征气象因素突变和系统运行方式改变时储能量的变化情况,在各种天气状况下均具有良好的预测精度。

关键词：光伏-光热综合能源系统储能量预测卡尔曼滤波卷积-长短时记忆混合神经网络

集成多种能源的混合式海洋温差能发电系统研究

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太阳能学报 2017年第8期38卷 2297-2302页

作者：王冠杰朱永强王欣新能源电力系统国家重点实验室华北电力大学北京102206

目前海洋温差能发电方式存在效率低、工程建设难度大等问题,针对这些问题提出一种海洋能综合发电系统。方案以海洋温差能发电为基础,将太阳能、风能和海流能等多种新能源发电方式融入到系统中,并对该方案的基本原理和工作过程进行分析,... 详细信息

目前海洋温差能发电方式存在效率低、工程建设难度大等问题,针对这些问题提出一种海洋能综合发电系统。方案以海洋温差能发电为基础,将太阳能、风能和海流能等多种新能源发电方式融入到系统中,并对该方案的基本原理和工作过程进行分析,举例对系统能耗和产物进行了计算,从结果可看出该系统具有明显优势,可提高系统整体能源利用率。

关键词：海洋温差发电新能源海洋能综合利用海水淡化