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Preface:Celebrating the 100th anniversary of chemical sciences in Nanjing University

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Science China Chemistry 2020年第5期63卷 561-563页

作者： shuhua li Wei Wang School of Chemistry and Chemical Engineering Nanjing UniversityNanjing 210023China

The School of Chemistry and Chemical Engineering of Nanjing University was found in 1920,and it is one of the earliest departments of chemistry in ***,the primeval National Central University’s Chemistry Discipline u... 详细信息

关键词： Nanjing China. earliest

Comparison of some multireference electronic structure methods in illustrative applications

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Science China Chemistry 2010年第2期53卷 289-296页

作者： SHEN Jun li shuhua School of Chemistry and Chemical Engineering Key Laboratory of Mesoscopic Chemistry of Ministry of EducationInstitute of Theoretical and Computational ChemistryNanjing UniversityNanjing 210093China

The performances of several multireference electronic structure methods including complete active space self-consistent field (CASSCF)-based second-order perturbation theory (CASPT2), multireference configuration interaction with single and double excitations (MR-CISD), MR-CISD with the Davidson correction (MR-CISD+Q), and the CASSCF-based block-correlated coupled cluster method (CAS-BCCC4) we developed recently are compared by applying them to study several different chemical problems involving computation of ground state potential energy surfaces, the singlet-triplet gaps in diradicals, reaction barriers, and the excitation energies of low-lying excited states. Comparison with the results from other highly accurate theoretical methods or the available experimental data demonstrate that for all the problems studied, the overall performance of CAS-BCCC4 is competitive with that of MR-CISD+Q, and better than that of CASPT2 and MR-CISD methods. Thus the CAS-BCCC4 approach is expected to be a promising theoretical method for quantitative descriptions of the electronic structures of molecules with noticeable multireference character.

关键词： multireference block correlated coupled cluster CASPT2 MR-CISD

Electrochemical synthesis of sulfur-doped graphene sheets for highly efficient oxygen reduction

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Science China Chemistry 2015年第3期58卷 417-424页

作者： shuhua li ling Ding Louzhen Fan Department of Chemistry Beijing Normal University

Sulfur(S)-doped graphene sheets were prepared by a facile electrochemical method, which effectively combined exfoliation of graphite and in situ S doping of graphene together. The metal-free S-doped graphene sheets exhibit high electrocatalytic activity, long-term stability, and excellent tolerance to cross-over effects of methanol in alkaline media for the oxygen reduction reaction(ORR), indicating that these S-doped graphene sheets possess great potential for a substitute for Pt-based catalysts in fuel cells.

关键词： sulfur-doped graphene sheets metal-free electrochemical catalysis fuel cell oxygen reduction reaction

Singlet-triplet gaps in substituted carbenes predicted from block-correlated coupled cluster method

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Science China Chemistry 2008年第12期51卷 1197-1202页

作者： SHEN Jun FANG Tao li shuhua Key Laboratory of Mesoscopic Chemistry of Ministry of Education Institute of Theoretical and Computational ChemistrySchool of Chemistry and Chemical EngineeringNanjing UniversityNanjing 210093China

The block correlated coupled cluster (BCCC) method, with the complete active-space self-consistent-field (CASSCF) reference function, has been applied to investigating the singlet-triplet gaps in several substituted carbenes including four halocarbenes (CHCl, CF2, CCl2, and CBr2) and two hydroxycar-benes (CHOH and C(OH)2). A comparison of our results with the experimental data and other theoretical estimates shows that the present approach can provide quantitative descriptions for all the studied carbenes. It is demonstrated that the CAS-BCCC method is a promising theoretical tool for calculating the electronic structures of diradicals.

关键词： block correlated coupled cluster method carbene singlet-triplet gap diradicals

The relative energies of polypeptide conformers predicted by linear scaling second-order M?ller-Plesset perturbation theory

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Science China Chemistry 2014年第10期57卷 1393-1398页

作者： GUO Yang li Wei YUAN DanDan li shuhua Key Laboratory of Mesoscopic Chemistry Ministry of Education School of Chemistry and Chemical Engineering Institute of Theoretical and Computational Chemistry Nanjing University

We describe an implementation of the cluster-in-molecule （CIM） resolution of the identity （RI） approximation second-order Moller-Plesset perturbation theory （CIM-RI-MP2）, with the purpose of extending RI-MP2 calculations to very large systems. For typical conformers of several large polypeptides, we calculated their conformational energy differences with the CIM-RI-MP2 and the generalized energy-based fragmentation MP2 （GEBF-MP2） methods, and compared these results with the density functional theory （DFT） results obtained with several popular functionals. Our calculations show that the conformational energy differences obtained with CIM-RI-MP2 and GEBF-MP2 are very close to each other. In comparison with the GEBF-MP2 and CIM-RI-MP2 relative energies, we found that the DFT functionals （CAM-B3LYP-D3, LC-ωPBE-D3, M05-2X, M06-2X and coB97XD） can give quite accurate conformational energy differences for structurally similar conformers, but provide less-accurate results for structurally very different conformers.

关键词： cluster-in-molecule generalized energy-based fragmentation second-order Moller-Plesset perturbation theory resolution of the identity relative energy

Natural Philosophy of Zhouyiand life Practice

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Frontiers of Philosophy in China 2012年第2期7卷 179-190页

作者： li shuhua Department of Philosophy Nanjing UniversityNanjing 210093China

The natural philosophy which is implied in Zhouyi is a philosophy of generation. This is a metaphor for life and the unity of cosmology, ontology and axiology, based on a practice of life which is a unity of moral and cognitive practice. This article suggests that, based on the implications of the original classic text of Zhouyi and its commentaries, the characteristics and meaning of Chinese natural philosophy can be understood through the cosmology of morality, the ontology of unity of heaven, earth and humanity, the theory of practice that integrates knowing with action, and the methodology of wholly generating. I argue that this unique natural philosophy is not only the origin of the transcendental values of Chinese culture, but also the metaphysical foundation of ancient science in China. In the great transformation of history and dialogue between East and West in 21 st century, it creates a unity of different cultures of human beings from different ways which are harmonious but not uniform.

关键词： Dao virtue practice unity of heaven earth and human beings,integration of knowing with action wholly generating system of images andnumbers

In-situ imaging of strain-induced enhancement of hydrogen evolution activity on the extruded MoO_(2)sheets

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Nano Research 2023年第4期16卷 5419-5426页

作者： Mansheng liao Qiaomei Zhu shuhua li Qiongqiong li Ziting Tao Yongchun Fu College of Chemistry and Chemical Engineering Hunan UniversityChangsha 410082China

Strain engineering is a useful strategy for modifying the catalytic activity of ***,in-situ visual characterization of the strain effect on the catalytic activity at nanoscale remains a huge ***,we performed in-situ electrochemical scanning tunneling microscopy(EC-STM)imaging measurements at the local strained regions of extruded singlecrystal molybdenum dioxide(MoO_(2))sheets with combination of current noise analysis(n-EC-STM).The intensity-enhanced noise was observed at the local strained region compared to the unstrained regions in the same frame,which reveals the positive effect of compressive strain on the hydrogen evolution reaction(HER)activity of MoO_(2)provided that the intensity of noise is positively correlated with catalytic HER Faradic ***,we clearly“see”the strain-induced enhancement of HER activity of MoO_(2)at nanoscale by means of noise *** work extends the visual characterization of strain engineering in electrocatalysis and related fields.

关键词： strain engineering visual characterization electrochemical scanning tunneling microscope noise enhancement

The Impact of Global Warming on Russia's Ecological Environment

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Social Sciences in China 2021年第4期42卷 194-208页

作者： li shuhua Huang Deyuan Center for Russian Language literature and Culture Studies Heilongjiang University 不详

The Russian ecosystem is a complex consisting of the Arctic marine ecosystem,the tundra,forest,steppe,mountain and island ecosystems,as well as the terrestrial and water ecosystems,the spatial ecosystem,the atmospheric ecosystem,the soil ecosystem,*** than being independent,these ecosystems are *** warming,so destructive to the global ecosystem,particularly affects Russia due to the country’s unique geographical *** is a double-edged sword for the Russian ecosystem;it does have some beneficial effects,but on the whole,its negative consequences outweigh the *** negative effects are the decrease in the Arctic sea ice,the increase in carbon emissions,the lessening of biodiversity,an increase in forest pests and diseases,the spread of contagious diseases,the frequency of forest fires,changes in the habitat conditions of biological species,and environmental *** recent years,coping with these negative effects has become a major challenge for Russia’s sustainable ***,Russia is actively participating in international cooperation to deal with global warming and is optimizing the relevant domestic *** ensure the stable and balanced development of society and the economy,Russia has been striving to reduce Russian greenhouse gas emissions by 30 percent by 2030 compared to 1990,in order to further improve the country’s ecosystems.

关键词： forest ecosystems Ecological

Stereoselective C(sp^3)-C(sp^2) Negishi coupling of (2-amido-1-phenylpropyl)zinc compounds through the steric control of β-amido group

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Science China Chemistry 2013年第9期56卷 1293-1300页

作者： TANG Shi li shuhua ZHOU Dong ZENG HuiQiong WANG NaiXing College of Chemistry and Chemical Engineering Jishou University Technical Institute of Physics and chemistry Chinese Academy of Sciences

A controllable diastereoselective C(sp2)-C(sp3) Negishi coupling reaction of secondary benzylic zinc reagents with aryl bromides has been demonstrated for the first time, forming medicinally important 1-arylphenylethylamines. In the presence of Pd(OAc) 2 and S-phos, open-chain (2-amido-1-phenylethyl)zinc reagents bearing a -NHAc or NHCHO group underwent cross-coupling reaction to give syn 1-arylphenylethylamine as the major products, whereas the zinc reagents bearing a sterically hindered-NHCOC(CH3)2 OTBS group specifically yielded anti 1-arylphenylethylamines.

关键词： stereoselective Negishi coupling benzylic zinc 1-arylphenylethylamine aryl bromide