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浏览/检索结果: 共69条，第1-10条 帮助 限定条件 专题：北京大学    第一署名单位    第一作者单位    通讯作者单位    发表日期：2016     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择发表日期升序发表日期降序提交时间升序提交时间降序题名升序题名降序作者升序作者降序 High pressure behaviour and elastic properties of a dense inorganic-organic framework 期刊论文 DALTON TRANSACTIONS, 2016 Feng, Guoqiang; Jiang, Xingxing; Wei, Wenjuan; Gong, Pifu; Kang, Lei; Li, Zhihua; Li, Yanchun; Li, Xiaodong; Wu, Xiang; Lin, Zheshuai; Li, Wei; Lu, Peixiang 收藏  |  浏览/下载：3/0  |  提交时间：2017/12/03 COORDINATION POLYMERS  MOLECULAR-DYNAMICS  PEROVSKITE   Some thermodynamic properties of larnite (beta-Ca2SiO4) constrained by high TIP experiment and/or theoretical simulation 期刊论文 AMERICAN MINERALOGIST, 2016 Xiong, Zhihua; Liu, Xi; Shieh, Sean R.; Wang, Sicheng; Chang, Linlin; Tang, Junjie; Hong, Xinguo; Zhang, Zhigang; Wang, Hejing 收藏  |  浏览/下载：9/0  |  提交时间：2017/12/03 beta-Ca2SiO4  compressibility  entropy  heat capacity  larnite  thermal expansivity  thermal Grilneisen parameter  thermodynamic property  EARTHS LOWER MANTLE  EQUATION-OF-STATE  X-RAY-DIFFRACTION  DICALCIUM SILICATE  PHASE-TRANSFORMATIONS  HIGH-TEMPERATURE  CASIO3 SYSTEM  CALCIUM ORTHOSILICATE  AMBIENT-TEMPERATURE  THERMAL-EXPANSION   Compressional behavior of MgCr_2O_4 spinel from first-principles simulation 期刊论文 Science China. Earth Sciences, 2016 Zhang Yanyao; Liu Xi; Xiong Zhihua; Zhang Zhigang 收藏  |  浏览/下载：2/0  |  提交时间：2017/12/03 MgCr_2O_4 spinel  Compressional behavior  GGA  LDA  Polyhedral compressibility  EARTHS UPPER-MANTLE  X-RAY-DIFFRACTION  AB-INITIO  OXYGEN GEOBAROMETER  CATION DISTRIBUTION  MINERAL INCLUSIONS  CHROMIAN SPINEL  PRESSURE  DIAMOND  TRANSITION   Theoretical Studies on Structures, Properties and Dominant Debromination Pathways for Selected Polybrominated Diphenyl Ethers 期刊论文 INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2016 Li, Lingyun; Hu, Jiwei; Shi, Xuedan; Ruan, Wenqian; Luo, Jin; Wei, Xionghui 收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03 relativistic effects  debromination  pseudo-potentials  transition state  adiabatic electron affinity  vertical electron affinity  DENSITY-FUNCTIONAL THEORY  REDUCTIVE DECHLORINATION  ELECTRON-AFFINITIES  TRANSITION-STATES  AB-INITIO  NANOPARTICLES  DEGRADATION  REACTIVITY  KINETICS  DIOXINS   Noble Metal-Free Oxygen Reduction Reaction Catalysts Derived from Prussian Blue Nanocrystals Dispersed in Polyaniline 期刊论文 ACS APPLIED MATERIALS & INTERFACES, 2016 Wang, Xiaojuan; Zou, Leran; Fu, He; Xiong, Yifu; Tao, Zixu; Zheng, Jie; Li, Xingguo 收藏  |  浏览/下载：5/0  |  提交时间：2017/12/03 polyaniline  Prussian blue  oxygen reduction  electrocatalysts  porous carbon  MEMBRANE FUEL-CELLS  DENSITY-FUNCTIONAL THEORY  IRON-BASED CATALYSTS  FE/N/C-CATALYSTS  MESOPOROUS CARBONS  ORGANIC FRAMEWORKS  ELECTROCATALYSTS  CATHODE  CO  ENERGY   Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016 Li, Zhendong; Liu, Wenjian 收藏  |  浏览/下载：5/0  |  提交时间：2017/12/03 DENSITY-FUNCTIONAL THEORY  COUPLED-CLUSTER METHOD  MULTIREFERENCE PERTURBATION-THEORY  MOLECULAR-EXCITATION ENERGIES  LINEAR-RESPONSE THEORY  WAVE-FUNCTION  PEPTIDE RADICALS  PROGRAM PACKAGE  ORBITAL THEORY  SPIN-DENSITY   谢尔宾斯基三角分形结构的STM研究 期刊论文 物理化学学报, 2016 顾高臣; 李娜; 张雪; 侯士敏; 王永锋; 吴凯 收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03 分形  谢尔宾斯基三角形  分子自组装  表面科学  扫描隧道显微镜  Fractal  Sierpi(n)ski triangles  Self-assembly  Surface science  Scanning tunneling microscopy  METAL-ORGANIC FRAMEWORK  SIERPINSKI-TRIANGLE  COMPLEXES  DESIGN  SIZE   Exact two-component relativistic energy band theory and application 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2016 Zhao, Rundong; Zhang, Yong; Xiao, Yunlong; Liu, Wenjian 收藏  |  浏览/下载：5/0  |  提交时间：2017/12/03 PLANE-WAVE METHOD  DENSITY-FUNCTIONAL CALCULATIONS  GENERALIZED GRADIENT APPROXIMATION  POTENTIAL LCAO METHOD  ELECTRONIC-STRUCTURE  SILVER-HALIDES  CHEMISTRY  SOLIDS  MOLECULES  PRESSURES   A size, shape and concentration controlled self-assembling structure with host-guest recognition at the liquid-solid interface studied by STM 期刊论文 NANOSCALE, 2016 Shen, Mengqi; Luo, Zhouyang; Zhang, Siqi; Wang, Shuai; Cao, Lili; Geng, Yanfang; Deng, Ke; Zhao, Dahui; Duan, Wubiao; Zeng, Qingdao 收藏  |  浏览/下载：7/0  |  提交时间：2017/12/03 CONJUGATED MACROCYCLES  SUPRAMOLECULAR NETWORK  PERSISTENT MACROCYCLES  NANOPOROUS NETWORK  PHTHALOCYANINE  NANOSTRUCTURES  RECONSTRUCTION  INCLUSION  MOLECULES  CHEMISTRY   Why does Togni's reagent I exist in the high-energy hypervalent iodine form? Re-evaluation of benziodoxole based hypervalent iodine reagents 期刊论文 CHEMICAL COMMUNICATIONS, 2016 Sun, Tian-Yu; Wang, Xiao; Geng, Hao; Xie, Yaoming; Wu, Yun-Dong; Zhang, Xinhao; Schaefer, Henry F., III 收藏  |  浏览/下载：2/0  |  提交时间：2017/12/03 DENSITY-FUNCTIONAL THEORY  ELECTROPHILIC TRIFLUOROMETHYLATION  TRANS-INFLUENCE  CONCERTED MECHANISM  REACTIVITY  COMPLEXES  LIGANDS  DFT  ELECTRONEGATIVITY  ALKYNYLATION