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北京大学 [42]

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期刊论文 [35]

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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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	A new Ca3MgSi2O8 compound and some of its thermodynamic properties 期刊论文 JOURNAL OF SOLID STATE CHEMISTRY, 2017 Bao, Xinjian; Zhang, Yanyao; Zhang, Zhigang; Zhang, Lifei; Liu, Xiaoyang; Dong, Jianjun; Liu, Xi 收藏 \| 浏览/下载：2/0 \| 提交时间：2017/12/03 New Ca3MgSi2Os compound Single-crystal X-ray diffraction First-principles simulation Compressibility Heat capacity Standard vibrational entropy P2(1)/C-C2/C PHASE-TRANSITION X-RAY BEHAVIOR SIMULATION MERWINITE MANTLE FULL
	分子动力学方法模拟不同温度下铀酰在叶腊石上的吸附和扩散行为期刊论文物理化学学报, 2017 张陶娜; 徐雪雯; 董亮; 谭昭怡; 刘春立收藏 \| 浏览/下载：7/0 \| 提交时间：2017/12/03 叶腊石铀酰分子动力学模拟温度吸附扩散 Pyrophyllite Uranyl Molecular dynamic simulation Temperature Adsorption Diffusion NANOSIZED MINERAL FRACTURES DENSITY-FUNCTIONAL MODEL SURFACE COMPLEXATION CARBONATE COMPLEXES HUMIC-ACID AQUEOUS-SOLUTION WATER INTERFACE FORCE-FIELD VADOSE ZONE KAOLINITE
	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
	Equation of state for warm dense lithium: A first principles investigation 期刊论文 Chinese Physics B, 2017 龙飞沄; 刘海涛; 李大芳; 颜君收藏 \| 浏览/下载：4/0 \| 提交时间：2017/12/03 equation of state x-ray absorption near-edge spectroscopy density functional theory quantum molecular dynamics
	Equation of state for warm dense lithium: A first principles investigation 期刊论文 CHINESE PHYSICS B, 2017 Long, Feiyun; Liu, Haitao; Li, Dafang; Yan, Jun 收藏 \| 浏览/下载：5/0 \| 提交时间：2017/12/03 equation of state x-ray absorption near-edge spectroscopy density functional theory quantum molecular dynamics ELECTRONIC-STRUCTURE CALCULATIONS EMBEDDED-ATOM METHOD HIGH-PRESSURE PHASES MOLECULAR-DYNAMICS ALKALI-METALS SIMULATIONS POTENTIALS
	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
	A Combined Experimental and Theoretical Study on the Extraction of Uranium by Amino-Derived Metal Organic Frameworks through Post-Synthetic Strategy 期刊论文 ACS APPLIED MATERIALS & INTERFACES, 2016 Li, Linnan; Ma, Wen; Shen, Sensen; Huang, Hexiang; Bai, Yu; Liu, Huwei 收藏 \| 浏览/下载：5/0 \| 提交时间：2017/12/03 metal-organic frameworks uranium extraction postsynthetic strategy radioactive water treatment molecular dynamics simulation DFT calculation MOLECULAR SIMULATION EFFICIENT ENRICHMENT URANYL BINDING WATER ADSORPTION REMOVAL IONS SORPTION PROTEIN FUNCTIONALIZATION
	Bending response of single layer MoS2 期刊论文 NANOTECHNOLOGY, 2016 Xiong, Si; Cao, Guoxin 收藏 \| 浏览/下载：3/0 \| 提交时间：2017/12/03 molecular simulation bending behavior monolayer MoS2 ELASTIC PROPERTIES MOLECULAR-DYNAMICS TRANSISTORS NANOTUBES GRAPHENE HETEROSTRUCTURES ELECTRONICS RIGIDITY
	Recent advances in computational studies of organometallic sheets: Magnetism, adsorption and catalysis 期刊论文 COMPUTATIONAL MATERIALS SCIENCE, 2016 Zhu, Guizhi; Sun, Qiang 收藏 \| 浏览/下载：5/0 \| 提交时间：2017/12/03 2D materials Organometallic sheets Computational studies Review METAL-ORGANIC FRAMEWORKS ZEOLITIC IMIDAZOLATE FRAMEWORKS CO OXIDATION CARBON-DIOXIDE HALF-METALLICITY SINGLE-LAYER HYDROGEN STORAGE CHARGE-TRANSFER POROUS SHEETS GRAPHENE

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