云南高校图书馆联盟文献共享服务平台- Frontiers of Chemistry in China

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Electronic band structure from first-principles Green’s function approach:theory and implementations: 《Frontiers of Chemistry in China》2011年第4期253-268,共16页Hong JIANG; partly supported by NSFC(Project No.20973009).; Electronic band structure is one of the most important intrinsic properties of a material,and is in particular crucial in electronic,photo-electronic and photo-catalytic applications.Kohn-Sham Density-functional theor...; 关键词：electronic band structure many-body perturbation theory GW approximation

Calculations of ionization energies and electron affinities for atoms and molecules: A comparative study with different methods: 《Frontiers of Chemistry in China》2011年第4期269-279,共11页Neil Qiang SU Igor Ying ZHANG Jianming WU Xin XU; supported by the National Natural Science Foundation of China(Nos.91027044,20973138,21133004);the Ministry of Science and Technology of China(Nos.2007CB815206,2011CB808505).; In the present work,we examined the performance of 36 density functionals,including the newly developed doubly hybrid density functional XYG3(Y.Zhang,X.Xu,and W.A.Goddard Ⅲ,Proc.Natl.Acad.Sci,USA,2009,106,4963),to ca...; 关键词：ionization energy electron affinity DFT XYG3 B3LYP

Computational study of topological effects on intramolecular electron transfer in mixed-valence compounds: 《Frontiers of Chemistry in China》2011年第4期280-286,共7页Yinxi YU Haobin WANG; supported by the National Natural Science Foundation(No.CHE-1012479);supported by the Office of Science of the US Department of Energy under Contract No.DEAC02-05CH11231.; The constrained density functional theory(CDFT)was used to investigate the topological effects on intramolecular electron transfer processes that have been reported in previous experimental work[Inorg.Chem.,1997,36(22...; 关键词：INTRAMOLECULAR TOPOLOGICAL ISOMERS

Theoretical study on the hydration of hydrogen peroxide in terms of ab initio method and atom-bond electronegativity equalization method fused into molecular mechanics: 《Frontiers of Chemistry in China》2011年第4期287-299,共13页Chunyang YU Lidong GONG Zhongzhi YANG; supported by the grant from the National Natural Science Foundation of China(Nos.21133005 and 20703022);the Foundation of Education Bureau of Liaoning Province of China(No.2009T057).; In this paper,the interaction between hydrogen peroxide(HP)and water were systemically studied by atom-bond electronegativity equalization method fused into molecular mechanics(ABEEM/MM)and ab initio method.The result...; 关键词：ABEEM/MM model ab initio calculation hydrogen peroxide water

A study of chemical reactions in coarse-grained simulations: 《Frontiers of Chemistry in China》2011年第4期300-309,共10页Hong LIU Zhongyuan LU; the support of the National Natural Science Foundation of China(Grant Nos.21025416,20974040,50930001);China Postdoctoral Science Foundation(Grant No.20110491295).; We introduce a reaction model for use in coarse-grained simulations to study the chemical reactions in polymer systems at mesoscopic level.In this model,we employ an idea of reaction probability in control of the whol...; 关键词：coarse-grained simulation reaction probabili-ty surface initiated polymerization curing reaction

Self-consistent field theory and its applications in polymer systems: 《Frontiers of Chemistry in China》2011年第4期310-331,共22页Dadong YAN Tongchuan SUO Xinghua ZHANG Xingkun MAN Bing MIAO; supported by the National Natural Science Foundation of China(NSFC)(Grant Nos.20973176,20990234,50821062,and 20874111);973 Program of the Ministry of Science and Technology(MOST)(Grant No.2011CB808502);the Fundamental Research Funds for the Central Universities.; This review article addresses the widely used self-consistent field theory(SCFT)in interacting polymer systems.The theoretical framework and numerical method of solving the self-consistent equations are presented.In t...; 关键词：self-consistent field theory(SCFT) Gaussian fluctuation theory SELF-ASSEMBLY ADSORPTION depletion POLYELECTROLYTE CONFINEMENT

Preparation of polymer nanoparticles,and the effect of nanoconfinement on glass transition,structural relaxation and crystallization: 《Frontiers of Chemistry in China》2011年第4期332-340,共9页Rong CHEN Dinghai HUANG; supported by Ph.D.Programs Foundation of Ministry of Education of China(No.20100032110025).; In this review the preparation methods of polymer nanoparticles from chemical microemulsion polymerization to physical methods such as spray-drying,freeze-drying,freeze-extracting,fast evaporation and spreading evapor...; 关键词：conﬁnement NANOPARTICLES glass transition structural relaxation CRYSTALLIZATION

Surface-enhanced Raman scattering(SERS)based on surface plasmon resonance coupling techniques: 《Frontiers of Chemistry in China》2011年第4期341-354,共14页Shuping XU Yu LIU Haibo LI Weiqing XU; Surface plasmon resonance(SPR)can provide a remarkably enhanced electromagetic field around metal surface.It is one of the enhancement models for explaining surface-enhanced Raman scattering(SERS)phonomenon.With the d...; 关键词：surface-enhanced Raman scattering(SERS) electromagnetic field surface plasmon resonance(SPR) metal film GRATING

ZnO nanorod arrays:Dependence of morphology upon ammonia: 《Frontiers of Chemistry in China》2011年第4期355-357,共3页Yu XIE Dan LIU Ming GAO Ru TAN Yan WANG Dongqi YU; supported by the Doctoral Project by Liaoning Province(No.20101061);the Natural Science Foundation of Dalian City(No.2010J21DW020).; Well-aligned ZnO nanorod arrays were prepared on FTO substrate by hydrothermal method at low temperature for 5 h.The effect of ammonia on the length of ZnO nanorod was studied in detail.The resulting materials were ex...; 关键词：AMMONIA ZnO nanorods LENGTH

Molecular structure and vibrational spectra of phenobaraitone by density functional theory and ab initio hartree-Fock calculations: 《Frontiers of Chemistry in China》2011年第4期358-366,共9页Ruizhou ZHANG Xiaohong LI Xianzhou ZHANG; the National Natural Science Foundation of China(Grant No.10774039);the Development Program in Science and Technology of Henan Province(No.102300410114);Henan University of Science and Technology for Young Scholars(No.2009QN0032)for their support of this work.; Quantum chemistry calculations have been performed using Gaussian03 program to compute optimized geometry,harmonic vibrational frequency along with intensities in IR and Raman spectra at RHF/6-31++G^(**)and B3LYP/6-31...; 关键词：PHENOBARBITONE vibrational spectra HF ab initio calculation density functional theory(DFT)

《Frontiers of Chemistry in China》