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浏览/检索结果: 共25条，第1-10条 帮助 限定条件 发表日期：2012    专题：北京大学    第一署名单位    第一作者单位    通讯作者单位     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Atomic Structure, Electronic Structure, and Optical Properties of YAG (110) Twin Grain Boundary 期刊论文 journal of the american ceramic society, 2012 Jiang, Shengli; Chen, Jun; Long, Yao; Lu, Tiecheng 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/12 YTTRIUM-ALUMINUM-GARNET  ND-YAG  CERAMIC LASERS  Y3AL5O12  SURFACE  PERFORMANCE  SEGREGATION  MORPHOLOGY  SIMULATION  SIGMA   Electron correlation and spin-orbit coupling effects in US3 and USe3 期刊论文 journal of chemical physics, 2012 Yang, Yu; Yang, Wei; Zhang, Ping 收藏  |  浏览/下载：2/0  |  提交时间：2015/11/13 GENERALIZED GRADIENT APPROXIMATION  URANIUM TRICHALCOGENIDES  MAGNETIC-PROPERTIES  STRUCTURAL STABILITY  PLUTONIUM  OXIDES  SPECTRA  TRANSITION  SELENIDES  RESONANCE   Ferromagnetic interactions in EO-azido-bridged binuclear transition metal(II) systems: Syntheses, crystal structures and magnetostructural correlations 期刊论文 science china chemistry, 2012 Zhang ShiYuan; Wang BingWu; Xu Na; Shi Wei; Gao Song; Cheng Peng 收藏  |  浏览/下载：5/0  |  提交时间：2015/11/12 crystal structure  binuclear complex  magnetic property  DFT calculation  SINGLE-MOLECULE MAGNET  EXCHANGE COUPLING-CONSTANTS  COORDINATION POLYMERS  COMPLEXES  LIGANDS  STATE  SPIN  PSEUDOHALIDE  CLUSTER  1D   DFT study of cobalt porphyrin complex for living radical polymerization of olefins 期刊论文 computational and theoretical chemistry, 2012 Dong, Huilong; Hou, Tingjun; Zhao, Yaguang; Fu, Xuefeng; Li, Youyong 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/12 Cobalt complexes  Living radical polymerization  Bond dissociation energy  Transition state  DFT  POLYATOMIC-MOLECULES  ORGANIC RADICALS  CHAIN TRANSFER  VINYL-ACETATE  ACRYLATES  DENSITY  WATER  ACID   Thermoresponsive behavior of an LCST-type polymer based on a pyrrolidone structure in aqueous solution 期刊论文 软性材料, 2012 Lai, Hengjie; Chen, Guangtao; Wu, Peiyi; Li, Zichen 收藏  |  浏览/下载：2/0  |  提交时间：2015/11/12 TRANSFER RADICAL POLYMERIZATION  COIL-GLOBULE TRANSITION  PHASE-SEPARATION  POLY(VINYL METHYL-ETHER)  FTIR SPECTROSCOPY  SENSITIVE POLYMER  THERMAL RESPONSE  WATER  POLY(N-ISOPROPYLACRYLAMIDE)  HYDRATION   Density Functional Theory Study of the Mechanism of the Rhodium(I)-Catalyzed Conjugated Diene Assisted Allylic C-H Bond Activation and Addition to Alkenes Using Ene-2-dienes As Substrates 期刊论文 organometallics, 2012 Li, Qian; Yu, Zhi-Xiang 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/12 5+2 CYCLOADDITION REACTIONS  CROSS-COUPLING REACTIONS  CARBON-HYDROGEN BONDS  INTRAMOLECULAR 4+2  CATALYZED CYCLOISOMERIZATION  REDUCTIVE ELIMINATION  ORGANIC-SYNTHESIS  AROMATIC IMINES  ALKYL-HALIDES  RING-SYSTEMS   Gold-Catalyzed Intermolecular Reactions of Propiolic Acids with Alkenes: [4+2] Annulation and Enyne Cross Metathesis 期刊论文 journal of the american chemical society, 2012 Yeom, Hyun-Suk; Koo, Jaeyoung; Park, Hyun-Sub; Wang, Yi; Liang, Yong; Yu, Zhi-Xiang; Shin, Seunghoon 收藏  |  浏览/下载：2/0  |  提交时间：2015/11/12 SKELETAL REORGANIZATION  C-C  CYCLOISOMERIZATION  CYCLIZATION  ALKYNES  CYCLOBUTENES  DERIVATIVES  COMPLEXES  PLATINUM  TORQUOSELECTIVITY   Theoretical and numerical assessments of spin-flip time-dependent density functional theory 期刊论文 journal of chemical physics, 2012 Li, Zhendong; Liu, Wenjian 收藏  |  浏览/下载：5/0  |  提交时间：2015/11/12 COUPLED-CLUSTER METHODS  INCLUDING TRIPLE EXCITATIONS  TAMM-DANCOFF APPROXIMATION  GAUSSIAN BASIS FUNCTIONS  SELF-CONSISTENT-FIELD  ATOMIC BASIS SETS  FIRST-ROW ATOMS  EXCITED-STATES  MOLECULAR CALCULATIONS  BOND-BREAKING   Supramolecular Self-Assembly of 1D and 3D Heterometallic Coordination Polymers with Triruthenium Building Blocks 期刊论文 chemistry a european journal, 2012 Chan, Sharon Lai-Fung; Gao, Song; Chui, Stephen Sin-Yin; Shek, Lam; Huang, Jie-Sheng; Che, Chi-Ming 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/12 coordination polymers  hydrothermal synthesis  metal-metal interactions  ruthenium  self-assembly  EFFECTIVE CORE POTENTIALS  METAL-ORGANIC FRAMEWORKS  ONE-DIMENSIONAL POLYMERS  MULTIPLE BONDS  MOLECULAR CALCULATIONS  ELECTRONIC-STRUCTURE  CRYSTAL-STRUCTURE  ACTIVE-SITE  COMPLEXES  TRINUCLEAR   Electronic properties of lanthanide oxides from the GW perspective 期刊论文 physical review b, 2012 Jiang, Hong; Rinke, Patrick; Scheffler, Matthias 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/13 MEAN-FIELD THEORY  DENSITY-FUNCTIONAL THEORY  RARE-EARTH SESQUIOXIDES  TRANSITION-METAL OXIDES  SPACE-TIME METHOD  HARTREE-FOCK  EXACT-EXCHANGE  SELF-ENERGY  BAND-STRUCTURE  AB-INITIO