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北京大学 [216]

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期刊论文 [194]

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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

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	K2O及其类似氧化物的第一性原理计算期刊论文科技通报, 2017 聂淑芳; 苏星瑶; 王洋; 姜源; 吴圣; 赵习; 蒋启财收藏 \| 浏览/下载：56/0 \| 提交时间：2017/12/03 密度泛函理论立方结构氧化物状态方程机械性质 density functional theory cubic structural oxides equation of state mechanical properties
	Steering Surface Reaction at Specific Sites with Self-Assembly Strategy 期刊论文 ACS NANO, 2017 Zhou, Xiong; Bebensee, Fabian; Yang, Mingmei; Bebensee, Regine; Cheng, Fang; He, Yang; Shen, Qian; Shang, Jian; Liu, Zhirong; Besenbacher, Flemming; Linderoth, Trolle R.; Wu, Kai 收藏 \| 浏览/下载：7/0 \| 提交时间：2017/12/03 steering surface reaction self-assembly strategy active site Ullmann coupling scanning tunneling microscopy ULLMANN COUPLING REACTION SCANNING TUNNELING MICROSCOPE DENSITY-FUNCTIONAL THEORY AUGMENTED-WAVE METHOD GRAPHENE NANORIBBONS HYBRID CHAINS C-C HALOGEN NANOARCHITECTURES POLYMERIZATION
	Performance of TD-DFT for Excited States of Open-Shell Transition Metal Compounds 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY A, 2017 Suo, Bingbing; Shen, Kaiyuan; Li, Zhendong; Liu, Wenjian 收藏 \| 浏览/下载：7/0 \| 提交时间：2017/12/03 DENSITY-FUNCTIONAL THEORY MULTIREFERENCE PERTURBATION-THEORY GAUSSIAN-BASIS SETS GENERALIZED-GRADIENT-APPROXIMATION CORRELATED MOLECULAR CALCULATIONS CONFIGURATION-INTERACTION METHOD POTENTIAL-ENERGY SURFACES MODEL-SPACE COEFFICIENTS COUPLED-CLUSTER METHOD ANO BASIS-SETS
	New approaches for rare earth-magnesium based hydrogen storage alloys 期刊论文 PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 2017 Zhang, Huaiwei; Zheng, Xinyao; Tian, Xiao; Liu, Yang; Li, Xingguo 收藏 \| 浏览/下载：8/0 \| 提交时间：2017/12/03 Hydrogen storage Rare earth Ni/MH battery Crystal structures Electrochemical performance NEUTRON POWDER DIFFRACTION DENSITY-FUNCTIONAL THEORY METAL HYDRIDE BATTERIES SITU X-RAY ELECTROCHEMICAL PROPERTIES CRYSTAL-STRUCTURE INDUCED AMORPHIZATION PHASE-STRUCTURE INTERMETALLIC COMPOUND STRUCTURAL-PROPERTIES
	Toward Bi3+ Red Luminescence with No Visible Reabsorption through Manageable Energy Interaction and Crystal Defect Modulation in Single Bi3+-Doped ZnWO4 Crystal 期刊论文 CHEMISTRY OF MATERIALS, 2017 Han, Jin; Li, Lejing; Peng, Mingying; Huang, Bolong; Pan, Fengjuan; Kang, Fengwen; Li, Liyi; Wang, Jing; Lei, Bingfu 收藏 \| 浏览/下载：3/0 \| 提交时间：2017/12/03 PARTICLE-DIAGNOSIS APPROACH DENSITY-FUNCTIONAL THEORY LIGHT-EMITTING-DIODES CONVERTED WHITE LEDS TUNABLE EMISSION PHOSPHOR COLOR BAND MN2+ EU2+
	Carbon induced selective regulation of cobalt-based Fischer-Tropsch catalysts by ethylene treatment 期刊论文 FARADAY DISCUSSIONS, 2017 Zhai, Peng; Chen, Pei-Pei; Xie, Jinglin; Liu, Jin-Xun; Zhao, Huabo; Lin, Lili; Zhao, Bo; Su, Hai-Yan; Zhu, Qingjun; Li, Wei-Xue; Ma, Ding 收藏 \| 浏览/下载：7/0 \| 提交时间：2017/12/03 DENSITY-FUNCTIONAL THEORY PARTICLE-SIZE REALISTIC CONDITIONS FCC-CO(111) SURFACE NANOPARTICLES GRAPHENE DEACTIVATION DEPOSITION SYNGAS PHASE
	Theoretical Investigation of Ta2O5, TaON, and Ta3N5: Electronic Band Structures and Absolute Band Edges 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY C, 2017 Cui, Zhi-Hao; Jiang, Hong 收藏 \| 浏览/下载：6/0 \| 提交时间：2017/12/03 VISIBLE-LIGHT IRRADIATION DENSITY-FUNCTIONAL THEORY BODY PERTURBATION-THEORY TANTALUM OXYNITRIDE (OXY)NITRIDE PHOTOCATALYSTS DERIVATIVE DISCONTINUITIES NEUTRON-DIFFRACTION ENERGY CALCULATIONS OPTICAL-PROPERTIES CRYSTAL-STRUCTURE
	Comparing the effects of different oxygen-containing functional groups on sulfonamides adsorption by carbon nanotubes: Experiments and theoretical calculation 期刊论文 CHEMICAL ENGINEERING JOURNAL, 2017 Wei, Jingmiao; Sun, Weiling; Pan, Weiyi; Yu, Xiangquan; Sun, Geng; Jiang, Hong 收藏 \| 浏览/下载：3/0 \| 提交时间：2017/12/03 Adsorption Sulfonamides Carbon nanotubes Density functional theory MULTI-WALLED CARBON REDUCED GRAPHENE OXIDES CAPILLARY-ZONE-ELECTROPHORESIS COMPETITIVE ADSORPTION AROMATIC-COMPOUNDS ORGANIC-COMPOUNDS RESISTANT-BACTERIA CU(II) ADSORPTION ACTIVATED CARBONS AQUEOUS-SOLUTIONS
	1,3,5-三氨基-2,4,6-三硝基苯伽马辐照下变色机制期刊论文含能材料, 2017 敖银勇; 陈捷; 宋宏涛; 刘渝; 石建敏; 陈洪兵; 李久强; 彭静收藏 \| 浏览/下载：4/0 \| 提交时间：2017/12/03 1,3,5-三氨基-2,4,6-三硝基苯(TATB) 密度泛函理论(DFT) 分子结构热力学参数变色 1,3,5-triamino-2,4,6-trinitrobenzene(TATB) density functional theory(DFT) molecular structure thermodynamic parameter colour change
	Interface formation energy, bonding, energy band alignment in alpha-NaYF4 related core shell models: For future multi-layer core shell luminescence materials 期刊论文 JOURNAL OF RARE EARTHS, 2017 Huang Bolong; Dong Hao; Wong Ka-Leung; Sun Lingdong; Yan Chunhua 收藏 \| 浏览/下载：11/0 \| 提交时间：2017/12/03 interface band-offset core-shell energy-transfer rare earths UP-CONVERSION NANOPARTICLES NANOCRYSTAL CORE/SHELL STRUCTURE UPCONVERTING OPTICAL-PROPERTIES DENSITY-FUNCTIONAL THEORY NATIVE POINT-DEFECTS ULTRASOFT PSEUDOPOTENTIALS PERSISTENT LUMINESCENCE BIOMEDICAL APPLICATIONS ELECTRONIC-STRUCTURES EMERGING APPLICATIONS

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