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Water-Mediated Spontaneously Dynamic Oxygen Migration on Graphene Oxide with Structural Adaptivity for Biomolecule Adsorption* 期刊论文
CHINESE PHYSICS LETTERS, 2020, 卷号: 37, 期号: 6, 页码: -
Authors:  Tu, YS;  Zhao, L;  Sun, JJ;  Wu, YY;  Zhou, XJ;  Chen, L;  Lei, XL;  Fang, HP;  Shi, GS
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COVALENT CHEMISTRY  DEVICES  SERIES  BOND  
Migration behavior of tellurium in bcc iron against typical alloying elements: A first-principles study 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2020, 卷号: 181, 页码: -
Authors:  Zhang, ZD;  Ren, CL;  Tan, ML;  Yang, YQ;  Yin, YR;  Wang, CY;  Han, H;  Huai, P
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INITIO MOLECULAR-DYNAMICS  SOLVENT SELF-DIFFUSION  AB-INITIO  ALPHA-IRON  FE  VACANCIES  NICKEL  ENERGY  DIFFUSIVITIES  TRANSITION  
Selectivity mechanism of magnesium and calcium in cation-binding pocket structures of phosphotyrosine 期刊论文
PHYSICAL REVIEW E, 2020, 卷号: 101, 期号: 2, 页码: -
Authors:  Tu, YS;  Liu, HD;  Shi, GS;  Zhang, FM;  Su, T;  Wu, YY;  Sun, JJ;  Zhang, L;  Zhang, SL;  Fang, HP
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METAL-IONS  CRYSTAL-STRUCTURES  PI INTERACTIONS  DENSITY  ACTIVATION  WATER  
Local structure of uranium in polycrystalline alpha-U2N3+delta film probed by X-ray absorption spectroscopy 期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2020, 卷号: 542, 页码: -
Authors:  Bao, HL;  Zhong, HP;  Hu, Y;  Lin, J;  Yu, HS;  Ma, JY;  Tang, ZF;  Qian, Y;  Huang, YY;  Liu, KZ;  Wang, JQ
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ELECTRONIC-STRUCTURE  NITROGEN  NITRIDE  PHASE  METAL  CARBIDES  DENSITY  OXIDES  UN  
Discontinuous transition between Zundel and Eigen for H5O2+* 期刊论文
CHINESE PHYSICS B, 2020, 卷号: 29, 期号: 8, 页码: -
Authors:  Wang, ED;  Zhu, BE;  Gao, Y
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SPECTRAL SIGNATURES  PROTON TRANSPORT  WATER CLUSTERS  EXCESS PROTON  REAL-SPACE  AB-INITIO  SPECTROSCOPY  H5O2+  
Combined experimental and first-principles studies of structural and physical properties of beta-Ti3SiC2 期刊论文
JOURNAL OF APPLIED PHYSICS, 2020, 卷号: 128, 期号: 22, 页码: -
Authors:  Zhang, LQ;  Sun, JR;  Gao, X;  Deng, TY;  Cheng, ZY;  Tai, PF;  Chang, HL;  Xie, EQ;  Chen, JY;  Xia, MX
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TOTAL-ENERGY CALCULATIONS  AB-INITIO  MAX-PHASES  ELASTIC PROPERTIES  IRRADIATION RESISTANCE  MECHANICAL-PROPERTIES  M(N+1)AX(N) PHASES  TERNARY CARBIDES  TI3SIC2  STABILITY  
Temperature-dependent structural changes of [Bmim]FeCl4 magnetic ionic liquid characterized by an in-situ X-ray absorption fine structure 期刊论文
CHINESE CHEMICAL LETTERS, 2020, 卷号: 31, 期号: 3, 页码: 801-804
Authors:  Jiang, FL;  Peng, H;  Li, C;  Fu, HY;  Wu, GZ
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AB-INITIO  FE  EDGE  
Ab initio investigation of pressure-induced structural transitions and electronic evolution of Th3N4 期刊论文
HIGH PRESSURE RESEARCH, 2020, 卷号: 40, 期号: 2, 页码: 267-282
Authors:  Zhang, Y;  Guo, YL;  Liao, ZG;  Liu, CD;  Huai, P;  Zhu, ZY;  Ke, XZ
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TOTAL-ENERGY CALCULATIONS  EQUATION-OF-STATE  CRYSTAL-STRUCTURE  SOFT-MODE  PHASE  FUNCTIONALS  STABILITY  OXIDATION  NITRIDE  
VaspCZ:一个提高效率的VASP计算辅助程序 期刊论文
核技术, 2020, 卷号: 43, 期号: 03, 页码: 34-40
Authors:  张正德;  谈蒙露;  任翠兰;  怀平
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第一性原理  VASP  辅助程序  电子结构计算  过渡态计算  
High-Pressure Phase Transitions of Cubic Y2O3 under High Pressures by In-situ Synchrotron X-Ray Diffraction 期刊论文
CHINESE PHYSICS LETTERS, 2019, 卷号: 36, 期号: 4, 页码: —
Authors:  Jiang, S;  Liu, J;  Li, XD;  Li, YC;  He, SM;  Zhang, JC
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RARE-EARTH SESQUIOXIDES  AB-INITIO  TRANSFORMATION  CRYSTAL  DFT