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Tunable thermal properties in yttrium silicates switched by anharmonicity of low-frequency phonons 期刊论文
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 2018, 卷号: 38, 期号: 4, 页码: 2043-2052
作者:  Luo, YX;  Sun, LC;  Wang, JM;  Tian, ZL;  Nian, HQ;  Wang, JY;  Wang, JY (reprint author), Chinese Acad Sci, Inst Met Res, High Performance Ceram Div, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China.
收藏  |  浏览/下载：134/0  |  提交时间：2018/06/05
Environmental Barrier Coatings  Molten-salt Corrosion  Functional Perturbation-theory  Silicon-nitride  Si3n4 Ceramics  Expansion  Conductivity  Y2sio5  Gamma-y2si2o7  Composites  
The ground state and low-lying excited states of CCCN radical and its ions: a CASSCF/CASPT2 study 期刊论文
CANADIAN JOURNAL OF PHYSICS, 2016, 卷号: 94, 期号: 9, 页码: 803-807
作者:  Yu, AY;  Yu, AY (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China.
收藏  |  浏览/下载：119/0  |  提交时间：2016/12/28
Cccn Radical  Ground State  Low-lying Excited States  Complete Active Space Self-consistent Field  Multi-configuration Second-order Perturbation Theory  
Energetic factors determining the binding of type I inhibitors to c-Met kinase: experimental studies and quantum mechanical calculations 期刊论文
ACTA PHARMACOLOGICA SINICA, 2013, 卷号: 34, 期号: 11, 页码: 1475-1483
作者:  Yu Zhe;  Ma Yuchi;  Ai Jing;  Chen Danqi;  Zhao Dongmei;  Wang Xin;  Chen Yuelei;  Geng Meiyu;  Xiong Bing;  Cheng Maosheng;  Shen Jingkang
收藏  |  浏览/下载：145/0  |  提交时间：2021/02/02
SULFUR-PI INTERACTIONS  PERTURBATION-THEORY  SUBSTITUENTS  SANDWICH  BENZENE  PATHWAY  receptor tyrosine kinase  type I c-Met inhibitor  cancer  quantum chemistry  protein-ligand interaction  symmetry-adapted perturbation theory (SAPT)  
Energetic factors determining the binding of type I inhibitors to c-Met kinase: experimental studies and quantum mechanical calculations 期刊论文
ACTA PHARMACOLOGICA SINICA, 2013, 卷号: 34, 期号: 11, 页码: 1475-1483
作者:  Yu Zhe;  Ma Yuchi;  Ai Jing;  Chen Danqi;  Zhao Dongmei;  Wang Xin;  Chen Yuelei;  Geng Meiyu;  Xiong Bing;  Cheng Maosheng;  Shen Jingkang
收藏  |  浏览/下载：109/0  |  提交时间：2021/02/02
SULFUR-PI INTERACTIONS  PERTURBATION-THEORY  SUBSTITUENTS  SANDWICH  BENZENE  PATHWAY  receptor tyrosine kinase  type I c-Met inhibitor  cancer  quantum chemistry  protein-ligand interaction  symmetry-adapted perturbation theory (SAPT)  
A first-principles study on hot crack mechanism in Mg-Al-Ca alloys 期刊论文
Journal of Materials Research, 2012, 卷号: 27, 期号: 12, 页码: 1631-1637
作者:  H. Zhang;  S. Q. Wang
收藏  |  浏览/下载：94/0  |  提交时间：2013/02/05
Functional Perturbation-theory  Az91d Alloy  Laves Phase  Magnesium  Microstructure  Calcium  State  Constants  Equations  Industry  
Vibrational and NMR properties of polyynes 期刊论文
Carbon, 2011, 卷号: 49, 期号: 10, 页码: 3340-3345
作者:  M. M. Haque;  L. C. Yin;  A. R. T. Nugraha;  R. Saito
Adobe PDF(416Kb)  |  收藏  |  浏览/下载：86/0  |  提交时间：2012/04/13
Wall Carbon Nanotubes  Ab-initio Calculation  Phase Laser-ablation  Perturbation-theory  Basis-set  Molecules  Energy  Raman  Spectra  Chains  
First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO(3)-type ZnSnO(3) 期刊论文
Physical Chemistry Chemical Physics, 2010, 卷号: 12, 期号: 32, 页码: 9197-9204
作者:  J. Zhang;  K. L. Yao;  Z. L. Liu;  G. Y. Gao;  Z. Y. Sun;  S. W. Fan
Adobe PDF(1195Kb)  |  收藏  |  浏览/下载：118/0  |  提交时间：2012/04/13
Functional Perturbation-theory  Solids  Polarization  Lo  Pseudopotentials  Coefficients  Crystals  Exchange  Phonons  Oxides  
Density Functional Theory Approach for Charged Hard Sphere Fluids Confined in Spherical Micro-Cavity 期刊论文
Chinese Physics Letters, 2009, 卷号: 26, 期号: 12
作者:  Y. S. Kang;  H. J. Wang
Adobe PDF(427Kb)  |  收藏  |  浏览/下载：119/0  |  提交时间：2012/04/13
Directional Attractive Forces  Fundamental-measure-theory  Statistical-mechanics  Inhomogeneous Fluids  Perturbation-theory  Equation  Thermodynamics  Approximation  Universality  Adsorption  
Ab initio refinement of the thermal equation of state for bcc tantalum: the effect of bonding on anharmonicity 期刊论文
Journal of Physics-Condensed Matter, 2009, 卷号: 21, 期号: 9
作者:  Z. L. Liu;  L. C. Cai;  X. R. Chen;  Q. Wu;  F. Q. Jing
Adobe PDF(1127Kb)  |  收藏  |  浏览/下载：103/0  |  提交时间：2012/04/13
Functional Perturbation-theory  Transition-metals  Melting Curve  Earths  Core  Single-crystal  High-pressures  Ta  Iron  Gpa  Mo  
Hydrostatic pressure induced structural instability and dielectric property of cubic BaZrO(3) 期刊论文
Journal of Applied Physics, 2009, 卷号: 105, 期号: 4
作者:  C. Zhu;  K. Xia;  G. R. Qian;  C. L. Lu;  W. Z. Luo;  K. F. Wang;  J. M. Liu
Adobe PDF(465Kb)  |  收藏  |  浏览/下载：97/0  |  提交时间：2012/04/13
Ab Initio Calculations  Antiferroelectricity  Barium Compounds  Ferroelectric Transitions  High-pressure Solid-state Phase  Transformations  Permittivity  Phonon Dispersion Relations  Soft Modes  Interatomic Force-constants  Functional Perturbation-theory  Ab-initio  Effective Charges  Lattice-dynamics  Linear-response  Barium-titanate  Alpha-quartz  1st-principles