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检索条件"作者=BAI fuquan"
70 条 记 录,以下是1-10 订阅
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Theoretical Studies on the Dihydrogen Bonding Between Shortchain Hydrocarbon and Magnesium Hydride
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Chemical Research in Chinese Universities 2014年 第5期30卷 831-836页
作者: LI Li bai fuquan ZHANG Hongxing State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry Jilin University Changchun 130021 P. R. China
The C--H…H dihydrogen-bonded complexes of methane, ethylene, acetylene, and their derivatives with magnesium hydride were systematically investigated at MP2/aug-cc-PVTZ level. The results confirm that the strength of... 详细信息
来源: 维普期刊数据库 维普期刊数据库 评论
Effects of Electron Donating Ability of Substituents and Molecular Conjugation on the Electronic Structures of Organic Radicals
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Chemical Research in Chinese Universities 2023年 第2期39卷 202-207页
作者: LI Pengyuan FENG Lu LI Guangyue bai fuquan International Joint Research Laboratory of Nano-Micro Architecture Chemistry Institute of Theoretical Chemistry and College of ChemistryJilin UniversityChangchun130021P.R.China College of Chemical Engineering North China University of Science and TechnologyTangshan063210P.R.China International Innovation Center for Forest Chemicals and Materials Nanjing Forestry UniversityNanjing210037P.R.China
The geometries and electronic structures of a series of electron donor-acceptor radical molecules have been studied *** computational results show that the introduction of substituents with strong electron donating ab... 详细信息
来源: 维普期刊数据库 维普期刊数据库 评论
Does the molecular structure of CaH_2 affect the dihydrogen bonding in CaH_2 HY(Y = CH_3,C_2H_3,C_2 H,CN,and NC) complexes? A quantum chemistry study using MP2 and B3LYP methods
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Science China Chemistry 2012年 第2期55卷 262-269页
作者: FENG Lu bai fuquan WU Yang ZHANG HongXing State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry Jilin University Changchun 130023 China College of Chemistry Liaoning University Shenyang 110036 China
Second-order Maller-Plesset (MP2) and density functional theory (DFT) calculations have been carried out in order to inves- tigate the structures and properties of dihydrogen-bonded CaH2...HY (Y = CH3, C2H3, C2H,... 详细信息
来源: 维普期刊数据库 维普期刊数据库 同方期刊数据库 同方期刊数据库 评论
DFT/TDDFT investigation on bis-cyclometalated alkynylgold(Ⅲ)complex: Comparison of absorption and emission properties
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Science China Chemistry 2013年 第5期56卷 641-647页
作者: LI LeiJiao bai fuquan ZHANG HongXing LI HuiYing State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry Jilin University Jilin Institute of Chemical Technology College of Computer Science and Technology Jilin University
absorption and phosphorescent mechanism of three Au(III) complexes, Au(2,5-F2C6H3-C^CAC)(C = C-C6H4N(C6Hs)2 [Au25FPh], Au(3,5-F2C6Ha-CACAC)(C=C-C6H4N(C6Hs)2 [Au35FPh], and Au(3,5-F2C6H3-CAC^C)(C=C-C6H4N... 详细信息
来源: 维普期刊数据库 维普期刊数据库 同方期刊数据库 同方期刊数据库 评论
Accurate Control of Deuterated Locations and Amount of Deep Blue Ir(dfpypy)epic for Phosphorescent Efficiency Enhancement: Evaluations from Theoretical Aspect
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Chemical Research in Chinese Universities 2018年 第5期34卷 781-785页
作者: MA Xiaoyu WANG Yu FAN Yong bai fuquan XU Jianing College of Chemistry Jilin University Changehun 130012 P. R. China International Joint Research Laboratory of Nano-micro Architecture Chemistry Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry Jilin University Changchun 130021 P. R. China
A well-known deep-blue emitting iridium(III) complex was selected for deuterium isotope effect evalua- tion, both on deuterated locations and numbers, through theoretical investigation. It was revealed that the cont... 详细信息
来源: 维普期刊数据库 维普期刊数据库 评论
Theoretical studies of the structures and spectroscopic properties of the photoelectrochemical cell ruthenium sensitizers,C101 and J13
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Science China Chemistry 2012年 第3期55卷 398-408页
作者: CHEN Jie bai fuquan WANG Jian SUN Lei PAN QingJiang ZHANG HongXing State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry Jilin UniversityChangchun 130023China Key Laboratory of Functional Inorganic Material Chemistry of Education Ministry School of Chemistry&Materials Science Heilongjiang UniversityHarbin 150080China
A variety of heteroleptic ruthenium sensitizers have been engineered and synthesized because of their higher light-harvesting efficiency and lower charge-recombination possibility than the well known homoleptic N3 dye... 详细信息
来源: 维普期刊数据库 维普期刊数据库 同方期刊数据库 同方期刊数据库 评论
Surface reconstruction and structural transformation of twodimensional Ni-Fe MOFs for oxygen evolution in seawater media
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Nano Research 2024年 第4期17卷 2429-2437页
作者: Liyuan Xiao Xue bai Jingyi Han Tianmi Tang Siyu Chen Hui Qi Changmin Hou fuquan bai Zhenlu Wang Jingqi Guan Institute of Physical Chemistry College of ChemistryJilin UniversityChangchun 130021China The Second Hospital of Jilin University Changchun 130021China State Key Laboratory of Inorganic Synthesis and Preparative Chemistry College of ChemistryJilin UniversityChangchun 130012China Laboratory of Theoretical and Computational Chemistry Institute of Theoretical ChemistryCollege of ChemistryChangchun 130023China
As a four-electron transfer reaction,oxygen evolution reaction(OER)is limited by large overpotential and slow ***,we in-situ synthesized two-dimensional(2D)Ni-Fe metal-organic framework nanosheets on nickel foam(NixFe... 详细信息
来源: 维普期刊数据库 维普期刊数据库 评论
Concentration-induced structural diversity and catalytic activity of BF3/n-BuOH complexes for n-decene polymerization
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Chinese Journal of Chemical Engineering 2019年 第11期27卷 2687-2695页
作者: Jun Wang Hongpeng Li Xi Chen Weiguang Shi Na Zhang fuquan bai Xiaofeng Wang Sihan Wang Xianming Xu Libo Wang Provincial Key Laboratory of Oil and Gas Chemical Technology College of Chemistry and Chemical EngineeringNortheast Petroleum UniversityDaqing 163318China Daqing Chemical Research Center of Petrochemical Research Institute Daqing 163714China Institute of Theoretical Chemistry Jilin UniversityChangchun 130023China State Key Laboratory of Inorganic Synthesis and Preparative Chemistry College of ChemistryJilin UniversityChangchun 130012China
The BF3/n-BuOH complexes were investigated as active species in catalyzing n-decene polymerization *** structures of BF3/n-BuOH complexes were characterized not only by modern spectrum but also by calculation at theor... 详细信息
来源: 维普期刊数据库 维普期刊数据库 同方期刊数据库 同方期刊数据库 评论
A Series of Pure Orange-yellow Iridium Complexes with Low Efficiency Roll-off: a Computational Study
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Chemical Research in Chinese Universities 2016年 第3期32卷 451-454页
作者: SONG Mingxing HUANG Jian bai fuquan WANG Chunxu LIU Hongbo WANG Jin LI Dongfei QIN Zhengkun College of Information Technology College of Physics Jilin Normal University Siping 136000 P. R. China Institute of Theoretical Chemistry Jilin University Changchun 130021 P. R. China
The electronic structures and spectroscopic properties of heteroleptic cyclometalated iridium(Ⅲ) complexes were investigated. The geometries, electronic structures, and the lowest-lying excited states of (DBQ)2Ir... 详细信息
来源: 维普期刊数据库 维普期刊数据库 评论
Electron-withdrawing functional ligand promotes CO2 reduction catalysis in single atom catalyst
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Science China Chemistry 2020年 第12期63卷 1727-1733页
作者: Xinyi Ren Song Liu Huicong Li Jie Ding Linghui Liu Zhichong Kuang Ling Li Hongbin Yang fuquan bai Yanqiang Huang Tao Zhang Bin Liu CAS Key Laboratory of Science and Technology on Applied Catalysis Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023China University of Chinese Academy of Sciences Beijing 100049China School of Chemical and Biomedical Engineering Nanyang Technological UniversitySingapore 637459Singapore Institute of Theoretical Chemistry College of ChemistryJilin UniversityChangchun 130012China Dalian National Laboratory for Clean Energy Dalian 116023China School of Chemistry and Chemical Engineering Chongqing UniversityChongqing 400044China
Electrochemical carbon dioxide reduction reaction (CO2RR) powered by renewable electricity offers an attractive approach to reduce carbon emission and at the same time produce valuable chemicals/*** design efficient C... 详细信息
来源: 维普期刊数据库 维普期刊数据库 同方期刊数据库 同方期刊数据库 评论