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| 1 | Zircon U-Pb Ages of Quaternary Loess-Paleosol Sequences from the Luochuan Section:Implication for Sediment Provenance显示文摘Objective The sediment provenances of the thick Quaternary Loess-Paleosol sequences of the Chinese Loess Plateau can provide clues to the evolution of the paleoclimate and paleoenvironment in East Asia.Furthermore,based on the proposed sediment sources and transport routes,the evolution of the East Asian monsoon can be evaluated. | GONG Hujun XIE Wenbin WANG Jiading ZHANG Rui ZHANG Yunxiang YANG Lirong | 2017 | Acta Geologica Sinica(English Edition)2017，91，1： | 2 |
| 2 | New progress in theoretical studies on palladium-catalyzed C-C bond-forming reaction mechanisms显示文摘This review reports a series of mechanistic studies on Pd-catalyzed C-C cross-coupling reactions via density functional theory(DFT) calculations.A brief introduction of fundamental steps involved in these reactions is given,including oxidative addition,transmetallation and reductive elimination.We aim to provide an important review of recent progress on theoretical studies of palladium-catalyzed carbon-carbon cross-coupling reactions,including the C-C bond formation via C-H bond activation,decarboxylation,Pd(Ⅱ)/Pd(Ⅳ) catalytic cycle and double palladiums catalysis. | Hujun Xie Ting Fan Qunfang Lei Wenjun Fang | 2016 | Science China Chemistry2016，59，11： | 1 |
| 3 | Electric-current–induced heat generation in a quantum dot coupled to a normal and a superconducting lead显示文摘 | Qiang Wang Haiqing Xie Hujun Jiao Yi-Hang Nie | 2013 | EPL (Europhysics Letters)2013，，4： | 1 |
| 4 | Electric-current–induced heat generation in a quantum dot coupled to a normal and a superconducting lead显示文摘 | Qiang Wang Haiqing Xie Hujun Jiao Yi-Hang Nie | 2013 | EPL (Europhysics Letters)2013，，4： | 1 |
| 5 | Oxygenolysis reaction mechanism of copper-dependent quercetin 2,3-dioxygenase:A density functional theory study显示文摘The mechanism of the action of copper-dependent quercetin 2,3-dioxygenase(2,3QD) has been investigated by means of hybrid density functional theory.The 2,3QD enzyme cleaves the O-heterocycle of a quercetin by incorporation of both oxygen atoms into the substrate and releases carbon monoxide.The calculations show that dioxygen attack on the copper complex is energetically favorable.The adduct has a possible near-degeneracy of states between [Cu 2+-(substrate-H +)] and [Cu +-(substrate-H).],and in addition the pyramidalized C 2 atom is ideally suited for forming a dioxygen-bridged structure.In the next step,the C 3-C 4 bond is cleaved and intermediate Int 5 is formed via transition state TS 4.Finally,the O a-O b and C 2-C 3 bonds are cleaved,and CO is released in one concerted transition state(TS 5) with the barrier of 63.25 and 61.91 kJ/mol in the gas phase and protein environments,respectively.On the basis of our proposed reaction mechanism,this is the rate-limiting step of the whole catalytic cycle and is strongly driven by a relatively large exothermicity of 100.86 kJ/mol.Our work provides some valuable fundamental insights into the behavior of this enzyme. | XIE HuJun LEI QunFang FANG WenJun | 2012 | Science China Chemistry2012，55，9： | 0 |
| 6 | Recent advances in theoretical studies on ligand-controlled selectivity of nickel-and palladium-catalyzed cross-coupling reactions显示文摘Nickel-and palladium-catalyzed cross-coupling reactions have attracted wide attentions,while ligandcontrolled selectivity in these reactions are still elusive,and calculations can help obtain possible catalytic cycles to generate different products and provide insights into key factors of selectivity,which facilitates the development of new catalyst systems to control reaction selectivity.This review covers our efforts and some significant achievements from other groups on ligand-controlled reaction selectivity of coupling reactions,including introduction,computational methods,selectivity control by ligands in Niand Pd-catalyzed coupling reactions,as well as summary and future perspectives. | Mengna Cao Hujun Xie | 2021 | Chinese Chemical Letters2021，32，1： | 0 |
| 7 | Aromatic chloroosmacyclopentatrienes显示文摘Aromatic metallacycles are of considerable current interest.Reported aromatic metallacycles are mainly those with carbon,nitrogen,oxygen and sulfur.In this work,we report the synthesis and characterization of aromatic chloroosmacyclopentatrienes,which represent the first structurally confirmed metallaaromatic with a chlorine atom in its framework.Single-crystal X-ray diffraction studies show that these planar chloroosmacyclopentatrienes possess a very short Os-CIC distance suggesting M=CIC bond character. | Zhenwei Chu Guomei He Chuan Shi Yuhui Hua Yaxi Huang Jiangxi Chen Hujun Xie Guochen Jia | 2023 | National Science Review2023，10，3： | 0 |
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