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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  
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  
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  
Concentration-dependent structure of mixed NH4Cl and (NH4)(2)SO4 aqueous solutions from the X-ray diffraction, Raman spectroscopy and molecular dynamics simulations 期刊论文
JOURNAL OF MOLECULAR STRUCTURE, 2019, 卷号: 1185, 期号: -, 页码: 469—477
Authors:  Wang, JH;  Lin, H;  Li, F;  Li, SY;  An, SS;  Yuan, JS
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AB-INITIO  WATER-STRUCTURE  HYDRATION  AMMONIUM  HYDROGEN  ION  SCATTERING  K+  TEMPERATURE  SOLVATION  
A dipole-dipole interaction tuning the photoluminescence of silicon quantum dots in a water vapor environment 期刊论文
NANOSCALE, 2019, 卷号: 11, 期号: 4, 页码: 1790—1797
Authors:  Yang, JR;  Gao, Y
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PULSED-LASER-ABLATION  AB-INITIO CALCULATION  DUAL FLUORESCENCE  OPTICAL-EMISSION  NANOCRYSTALS  NANOPARTICLES  LUMINESCENCE  SI  ABSORPTION  ADSORPTION  
Oscillator Strengths and Integral Cross Sections of the Valence-shell Excitations of the Oxygen Molecule Studied by Fast Electron and Inelastic X-Ray Scattering 期刊论文
ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES, 2018, 卷号: 238, 期号: 2, 页码: -
Authors:  Liu, YW;  Xu, LQ;  Xiong, T;  Chen, X;  Yang, K;  Hiraoka, N;  Tsuei, KD;  Zhu, LF
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SCHUMANN-RUNGE CONTINUUM  HIGH-RESOLUTION  RYDBERG STATES  ABSORPTION-COEFFICIENTS  IMPACT EXCITATION  POTENTIAL CURVES  AB-INITIO  O-2  O2  BANDS  
Reactions of Laser-Ablated Aluminum Atoms with Cyanogen: Matrix Infrared Spectra and Electronic Structure Calculations for Aluminum Isocyanides Al(NC)(1,2,3) and Their Novel Dimers 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 卷号: 122, 期号: 24, 页码: 5342-5353
Authors:  Andrews, L;  Cho, HG;  Gong, Y
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DENSITY-FUNCTIONAL THEORY  AB-INITIO  THEORETICAL INVESTIGATIONS  SOLID HYDROGEN  BASIS-SETS  AL  COMPLEXES  FREQUENCIES  MOLECULES  GA  
First-principles study on structural, mechanical and electronic properties of thorium dichalcogenides under high pressure 期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2018, 卷号: 508, 期号: -, 页码: 147-153
Authors:  Guo, YL;  Chen, JC;  Wang, CY;  Jiao, ZY;  Ke, XZ;  Huai, P
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TOTAL-ENERGY CALCULATIONS  AUGMENTED-WAVE METHOD  AB-INITIO  BASIS-SET  STABILITY  PHASE  TRANSITION  PARAMETERS  CARBIDE  STATE