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北京大学 [183]

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期刊论文 [172]

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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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	碳酸钾晶体结构及性质研究进展及展望期刊论文科技通报, 2017 苏星瑶收藏 \| 浏览/下载：9/0 \| 提交时间：2017/12/03 碳酸钾相变晶体和电子结构晶格振动熔体 K2CO3 phase transition crystal and electronic structure lattice vibration melt
	An Intermediate Band Material K2CdSnSe4 and Its Visible-Light Photocatalytic Activity 期刊论文 CHEMISTRYSELECT, 2017 Sun, Baohua; He, Jianqiao; Song, Changsheng; Wang, Dong; Bu, Kejun; Yin, Guoheng; Zhang, Xian; Huang, Fuqiang 收藏 \| 浏览/下载：2/0 \| 提交时间：2017/12/03 intermediate band photocatalyst quaternary compound semiconductor ZNS QUANTUM DOTS CRYSTAL-STRUCTURE ELECTRONIC-STRUCTURE EMITTING-DIODES SOLAR-CELLS CDSE CDTE NANOCRYSTALS SN PHOTOLUMINESCENCE
	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
	Localization of open-shell molecular orbitals via least change from fragments to molecule 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2017 Li, Hongyang; Liu, Wenjian; Suo, Bingbing 收藏 \| 浏览/下载：6/0 \| 提交时间：2017/12/03 HARTREE-FOCK ORBITALS ELECTRONIC-STRUCTURE CALCULATIONS CONSISTENT-FIELD METHOD BASIS-SETS AB-INITIO QUANTUM-MECHANICS WANNIER FUNCTIONS ELONGATION METHOD EFFICIENT METHOD PROGRAM PACKAGE
	beta-Fluorinated porpholactones and metal complexes: synthesis, characterization and some spectroscopic studies 期刊论文 INORGANIC CHEMISTRY FRONTIERS, 2017 Hu, Ji-Yun; Wu, Zhuo-Yan; Chai, Ke; Yang, Zi-Shu; Meng, Yin-Shan; Ning, Yingying; Zhang, Jing; Zhang, Jun-Long 收藏 \| 浏览/下载：5/0 \| 提交时间：2017/12/03 NEAR-INFRARED LUMINESCENCE C-F BOND HYDRODEFLUORINATION REACTIONS MONOPORPHYRINATE COMPLEXES PHOTOPHYSICAL PROPERTIES ELECTRONIC-STRUCTURE BUILDING-BLOCKS 1ST SYNTHESIS PORPHYRIN OXIDATION
	Pressure dependence of dynamically screened Coulomb interactions in NiO: Effective Hubbard, Hund, intershell, and intersite components 期刊论文 PHYSICAL REVIEW B, 2017 Panda, S. K.; Jiang, H.; Biermann, S. 收藏 \| 浏览/下载：6/0 \| 提交时间：2017/12/03 TRANSITION-METAL MONOXIDES X-RAY PHOTOEMISSION ELECTRONIC-STRUCTURE VALENCE-BAND MOTT INSULATORS STATE NICKEL SPECTRA SPECTROSCOPY ABSORPTION
	Rational design of super-alkalis and their role in CO2 activation 期刊论文 NANOSCALE, 2017 Zhao, Tianshan; Wang, Qian; Jena, Puru 收藏 \| 浏览/下载：8/0 \| 提交时间：2017/12/03 X-ALPHA CALCULATIONS BUILDING-BLOCKS ELECTRONIC-STRUCTURE SUPERALKALI CATIONS ALUMINUM CLUSTERS ATOMIC CLUSTERS SUPERHALOGENS ANIONS ION AFFINITIES
	Initial Decomposition of Condensed-Phase 1,3,5-Triamino-2,4,6-trinitrobenzene under Shock Loading 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY C, 2017 He, Zheng-Hua; Chen, Jun; Wu, Qiang 收藏 \| 浏览/下载：4/0 \| 提交时间：2017/12/03 DENSITY-FUNCTIONAL CALCULATIONS MOLECULAR-DYNAMICS SIMULATIONS BOND-DISSOCIATION ENERGIES HIGH-PRESSURE NITROAROMATIC MOLECULES THERMAL-DECOMPOSITION ELECTRONIC-STRUCTURE FORCE-FIELD BETA-HMX TATB
	First-Principles Study: Tuning the Redox Behavior of Lithium-Rich Layered Oxides by Chlorine Doping 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY C, 2017 Yan, Huijun; Li, Biao; Yu, Zhen; Chu, Wangsheng; Xia, Dingguo 收藏 \| 浏览/下载：5/0 \| 提交时间：2017/12/03 HIGH-PRESSURE SYNTHESIS MINIMUM ENERGY PATHS ELASTIC BAND METHOD LI-ION BATTERIES CATHODE MATERIALS ELECTROCHEMICAL PERFORMANCE ELECTRONIC-STRUCTURE ANIONIC REDOX METAL-OXIDES RECHARGEABLE BATTERIES
	阴离子硫氧化还原与Li_(1-x)NiO_(2-y)S_y的结构稳定性:第一性原理研究（英文）期刊论文物理化学学报, 2017 鄢慧君; 李彪; 蒋宁; 夏定国收藏 \| 浏览/下载：6/0 \| 提交时间：2017/12/03 阴离子掺杂硫氧化还原结构稳定性热稳定性过渡金属迁移 Anion doping Sulfur redox Structural stability Thermal stability Transition metal migration TRANSITION-METAL OXIDE LITHIUM-ION BATTERIES RICH LAYERED OXIDES ELECTRONIC-STRUCTURE CATHODE MATERIALS ELECTROCHEMICAL PERFORMANCE LINIO2 SUBSTITUTION BEHAVIOR ROLES

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