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浏览/检索结果: 共9条，第1-9条 帮助 限定条件 发表日期：2013    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 Homopyrrole and homofuran as masked 1,5-dipoles in metal-free (5+2) cycloadditions with dienophiles: a DFT study 期刊论文 tetrahedron, 2013 Cai, Pei-Jun; Shi, Fu-Qiang; Wang, Yi; Li, Xin; Yu, Zhi-Xiang 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/11 DIELS-ALDER REACTION  DENSITY-FUNCTIONAL THEORY  NATURAL-PRODUCT SYNTHESIS  7-MEMBERED RINGS  AZOMETHINE YLIDES  TRANSITION-STATE  NITRILE OXIDES  ENE REACTIONS  HARTREE-FOCK  VINYLCYCLOPROPANES   Investigation of the Spin Crossover Complex [Fe(bapbpy)(NCS)(2)] in Its Low-spin and High-spin State by DFT/TD-DFT/BS-DFT Calculations 期刊论文 结构化学, 2013 Qu Yu-Hui; Li Le-Min 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/13 spin crossover  DFT  vibrations and IR spectra  excited states and UV/vis absorption spectra  coupling constant values (J)  DENSITY-FUNCTIONAL THEORY  AB-INITIO  MAGNETIC INTERACTION  EXACT EXCHANGE  ENERGY  LIGHT  SUPERCONDUCTIVITY  APPROXIMATION  AROMATICITY  SPINTRONICS   Electron-impact broadening parameters for Be II, Sr II, and Ba II spectral lines 期刊论文 astronomy astrophysics, 2013 Duan, B.; Bari, M. A.; Wu, Z. Q.; Yan, J.; Li, Y. M. 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/16 line: profiles  atomic processes  atomic data  EARTH ALKALINE METALS  ISOLATED ION LINES  RESONANCE LINES  SOLAR PHOTOSPHERE  BARIUM ABUNDANCES  NLTE ANALYSIS  STARK WIDTHS  EARLY GALAXY  ATOMIC DATA  PLASMA   DFT Study on the Mechanism and Stereochemistry of the Petasis-Ferrier Rearrangements 期刊论文 journal of organic chemistry, 2013 Jiang, Guo-Jie; Wang, Yi; Yu, Zhi-Xiang 收藏  |  浏览/下载：7/0  |  提交时间：2015/11/11 2ND-GENERATION TOTAL-SYNTHESIS  ALDER CYCLOADDITION REACTIONS  STEREOCONTROLLED SYNTHESIS  UNION/REARRANGEMENT  EVOLUTION  (+)-PHORBOXAZOLE-A  CONSTRUCTION  METATHESIS  COMPLEXES  EFFICIENT   Theoretical investigation on helium incorporation in Ti3AlC2 期刊论文 nuclear instruments methods in physics research section b beam interactions with materials and atoms, 2013 Xiao, Jingren; Wang, Chenxu; Yang, Tengfei; Kong, Shuyan; Xue, Jianming; Wang, Yugang 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/10 First-principle calculations  Ti3AlC2 lattice  Formation energy  AUGMENTED-WAVE METHOD  AB-INITIO  MICROSTRUCTURAL EVOLUTION  HEAVY-IONS  IRRADIATION  TEMPERATURE  MIGRATION  TITANIUM  METALS  PHASES   Computational study of porphyrin-based dyes with better performance 期刊论文 physical chemistry chemical physics, 2013 Gu, Xiong; Sun, Qiang 收藏  |  浏览/下载：2/0  |  提交时间：2015/11/10 SENSITIZED SOLAR-CELLS  TIO2 FILMS  EFFICIENCY  DESIGN  METALLOPORPHYRINS  RECOMBINATION  CHROMOPHORES  ELECTROLYTE  CONVERSION  ENERGIES   Electronic and mechanical properties of ordered (Pu, U) O-2 compounds: A density functional theory plus U study 期刊论文 journal of nuclear materials, 2013 Yang, Yu; Wang, Baotian; Zhang, Ping 收藏  |  浏览/下载：1/0  |  提交时间：2015/11/11 THERMAL-CONDUCTIVITY  PLUTONIUM OXIDES  URANIUM-DIOXIDE  HIGH-PRESSURE  STRUCTURAL STABILITY  CORRELATED ELECTRONS  OPTICAL-PROPERTIES  UO2  ENERGY  DIFFRACTION   Photoelectron spectroscopy and theoretical study of M(IO3)(2)(-) (M = H, Li, Na, K): Structural evolution, optical isomers, and hyperhalogen behavior 期刊论文 journal of chemical physics, 2013 Hou, Gao-Lei; Wu, Miao Miao; Wen, Hui; Sun, Qiang; Wang, Xue-Bin; Zheng, Wei-Jun 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/11 ELECTRON PROPAGATOR CALCULATIONS  CRYSTAL-STRUCTURE  IONIZATION-POTENTIALS  SEMIDIRECT ALGORITHMS  BINDING ENERGIES  COMPLEX ANIONS  X-RAY  SUPERHALOGENS  AFFINITIES  SPARKLE/PM3   Aluminum Alloying Effects on Lattice Types, Microstructures, and Mechanical Behavior of High-Entropy Alloys Systems 期刊论文 jom, 2013 Tang, Zhi; Gao, Michael C.; Diao, Haoyan; Yang, Tengfei; Liu, Junpeng; Zuo, Tingting; Zhang, Yong; Lu, Zhaoping; Cheng, Yongqiang; Zhang, Yanwen; Dahmen, Karin A.; Liaw, Peter K.; Egami, Takeshi 收藏  |  浏览/下载：5/0  |  提交时间：2015/11/11 PRINCIPAL-ELEMENT ALLOYS  V-ZR SYSTEM  MULTICOMPONENT ALLOYS  MULTIPRINCIPAL ELEMENTS  METALLIC GLASSES  COMPRESSIVE PROPERTIES  ELECTRONIC-STRUCTURE  ANNEALING TREATMENT  PHASE-FORMATION  SOLID-SOLUTION