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北京大学 [310]

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期刊论文 [283]

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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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	Spinel and post-spinel phase assemblages in Zn2TiO4: an experimental and theoretical study 期刊论文 PHYSICS AND CHEMISTRY OF MINERALS, 2017 Zhang, Yanyao; Liu, Xi; Shieh, Sean R.; Bao, Xinjian; Xie, Tianqi; Wang, Fei; Zhang, Zhigang; Prescher, Clemens; Prakapenka, Vitali B. 收藏 \| 浏览/下载：45/0 \| 提交时间：2017/12/03 Compressibility DFT calculations Diamond-anvil cell High-P phase transition Synchrotron X-ray diffraction Zn2TiO4-CT Zn2TiO4-Sp EQUATION-OF-STATE HIGH-PRESSURE PHASE SYNTHETIC QANDILITE MG2TIO4 RAY-DIFFRACTION DATA AMBIENT-TEMPERATURE VOLUME MEASUREMENTS MGSIO3 PEROVSKITE SYSTEM ZNO-TIO2 MAGNESIUM-OXIDE TRANSITION ZONE
	High-Performance Hydrogen Storage Nanoparticles Inside Hierarchical Porous Carbon Nanofibers with Stable Cycling 期刊论文 ACS APPLIED MATERIALS & INTERFACES, 2017 Xia, Guanglin; Chen, Xiaowei; Zhao, Yan; Li, Xingguo; Guo, Zaiping; Jensen, Craig M.; Gu, Qinfen; Yu, Xuebin 收藏 \| 浏览/下载：31/0 \| 提交时间：2017/12/03 nanoparticles hydrogen storage amide carbon nanofibers cycle N-H SYSTEM MELT INFILTRATION SORPTION KINETICS PARTICLE-SIZE MECHANISM HYDRIDES DEHYDROGENATION THERMODYNAMICS IMPROVEMENT STRATEGIES
	Carbanion Translocations via Intramolecular Proton Transfers: A Quantum Chemical Study 期刊论文 JOURNAL OF ORGANIC CHEMISTRY, 2017 Wang, Yi; Cai, Pei-Jun; Yu, Zhi-Xiang 收藏 \| 浏览/下载：3/0 \| 提交时间：2017/12/03 GAUSSIAN-BASIS SETS TRANSITION-STATE METHOD CORRELATED MOLECULAR CALCULATIONS CATALYZED 3+2 CYCLOADDITION COUPLED ELECTRON-TRANSFER ALPHA-AMINO NITRILES NATURAL ORBITALS GAS-PHASE THEORETICAL-ANALYSIS TAXADIENE SYNTHASE
	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
	Emergence of Solvent-Separated Na+-Cl- Ion Pair in Salt Water: Photoelectron Spectroscopy and Theoretical Calculations 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2017 Hou, Gao-Lei; Liu, Cheng-Wen; Li, Ren-Zhong; Xu, Hong-Guang; Gao, Yi Qin; Zheng, Wei-Jun 收藏 \| 浏览/下载：6/0 \| 提交时间：2017/12/03 AB-INITIO CALCULATIONS MONTE-CARLO-SIMULATION SODIUM-CHLORIDE ALKALI-HALIDES DISSOLVING MECHANISM MOLECULAR-DYNAMICS CHARGE SEPARATION AQUEOUS-SOLUTIONS INFRARED-SPECTRA BASIS-SETS
	Movement of Dirac points and band gaps in graphyne under rotating strain 期刊论文 NANO RESEARCH, 2017 Li, Zhenzhu; Liu, Zhongfan; Liu, Zhirong 收藏 \| 浏览/下载：56/0 \| 提交时间：2017/12/03 graphene graphyne Dirac point band gap first-principles strain effect INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET GRAPHDIYNE NANOARCHITECTURES THEORETICAL PREDICTIONS MECHANICAL-PROPERTIES CARBON ALLOTROPE GRAPHENE NANORIBBONS TRANSITION
	Electronic properties of ionic surfaces: A systematic theoretical investigation of alkali halides 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2017 Wu, Feng; Wang, Huihui; Shen, Yu-Chen; Jiang, Hong 收藏 \| 浏览/下载：4/0 \| 提交时间：2017/12/03 BODY PERTURBATION-THEORY BAND-STRUCTURE GW METHOD CRYSTALS ENERGIES PHOTOEMISSION SOLIDS SEMICONDUCTORS INSULATORS SPECTRUM
	Nonconventional Luminescence Enhanced by Silicone-Induced Aggregation 期刊论文 CHEMISTRY-AN ASIAN JOURNAL, 2017 Lu, Hang; Hu, Ziqi; Feng, Shengyu 收藏 \| 浏览/下载：6/0 \| 提交时间：2017/12/03 aggregation nonconventional luminogens photophysics silicon STRONG BLUE PHOTOLUMINESCENCE INDUCED EMISSION SILOXANE-POLY(AMIDOAMINE) DENDRIMERS UNCONVENTIONAL CHROMOPHORES PAMAM DENDRIMERS CLICK CHEMISTRY FLUORESCENCE HYDROXYL THIOL
	A quantum chemical definition of electron-nucleus correlation 期刊论文 THEORETICAL CHEMISTRY ACCOUNTS, 2017 Cassam-Chenai, Patrick; Suo, Bingbing; Liu, Wenjian 收藏 \| 浏览/下载：4/0 \| 提交时间：2017/12/03 Electron-nucleus correlation Mean field configuration interaction Non-adiabatic BORN-OPPENHEIMER CALCULATIONS PROTON CORRELATION HYDROGEN MOLECULE PROGRAM PACKAGE WAVE-FUNCTIONS APPROXIMATION ATOMS BDF
	Steering Surface Reaction Dynamics with a Self-Assembly Strategy: Ullmann Coupling on Metal Surfaces 期刊论文 ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2017 Zhou, Xiong; Wang, Chenguang; Zhang, Yajie; Cheng, Fang; He, Yang; Shen, Qian; Shang, Jian; Shao, Xiang; Ji, Wei; Chen, Wei; Xu, Guoqin; Wu, Kai 收藏 \| 浏览/下载：28/0 \| 提交时间：2017/12/03 scanning tunneling microscopy self-assembly strategies surface reaction dynamics Ullmann coupling GRAPHENE NANORIBBONS MONOLAYERS RADICALS CU(111) INSIGHT BOTTOM POLYMERIZATION MACROCYCLES MECHANISMS EFFICIENCY

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