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Initial Decomposition of the Condensed-Phase beta-HMX under Shock Waves: Molecular Dynamics Simulations 期刊论文
Journal of Physical Chemistry B, 2012, 卷号: 116, 期号: 46, 页码: 13696-13704
作者:  N. N. Ge;  Y. K. Wei;  G. F. Ji;  X. R. Chen;  F. Zhao;  D. Q. Wei
收藏  |  浏览/下载：114/0  |  提交时间：2013/02/05
Equation-of-state  Octahydro-1  Ab-initio  3  Thermal-decomposition  5  Alpha-hmx  7-tetranitro-1  Gas-phase  3  High-pressure  5  7-tetrazocine Hmx  Cyclotetramethylene-tetranitramine  Unimolecular Decomposition  Crystal  Structure  
First-Principles Study of High-Pressure Behavior of Solid beta-HMX 期刊论文
Journal of Physical Chemistry A, 2010, 卷号: 114, 期号: 2, 页码: 1082-1092
作者:  H. L. Cui;  G. F. Ji;  X. R. Chen;  W. H. Zhu;  F. Zhao;  Y. Wen;  D. Q. Wei
Adobe PDF(1463Kb)  |  收藏  |  浏览/下载：140/0  |  提交时间：2012/04/13
Equation-of-state  Octahydro-1  Total-energy Calculations  3  Electronic-structure  5  Molecular-dynamics  7-tetranitro-1  Ab-initio  3  5  7-tetrazocine Hmx  Hydrostatic  Compression  Crystal Structure  Phase-transition  Delta-phase  
High-pressure powder x-ray diffraction experiments and ab initio calculation of Ti(3)AlC(2) 期刊论文
Journal of Applied Physics, 2009, 卷号: 106, 期号: 1
作者:  H. B. Zhang;  X. Wu;  K. G. Nickel;  J. X. Chen;  V. Presser
Adobe PDF(580Kb)  |  收藏  |  浏览/下载：89/0  |  提交时间：2012/04/13
Ab Initio Calculations  Elastic Moduli  Electronic Structure  Equations  Of State  High-pressure Effects  Lattice Constants  Space Groups  Titanium Compounds  X-ray Diffraction  Liquid Reaction Synthesis  Electronic-structure  Gpa  Compression  Ti3sic2  Behavior  Crystal  Ti3gec2  Sn  
Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2008, 卷号: 129, 期号: 23, 页码: 12
作者:  Hu, Chao-Hao;  Oganov, A. R.;  Wang, Y. M.;  Zhou, H. Y.;  Lyakhov, A.;  Hafner, J.
收藏  |  浏览/下载：99/0  |  提交时间：2021/02/02
ab initio calculations  beryllium compounds  crystal structure  density functional theory  desorption  energy gap  enthalpy  ground states  heat of formation  high-pressure solid-state phase transformations  hydrogen storage  lithium compounds  space groups  
Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2008, 卷号: 129, 期号: 23, 页码: 12
作者:  Hu, Chao-Hao;  Oganov, A. R.;  Wang, Y. M.;  Zhou, H. Y.;  Lyakhov, A.;  Hafner, J.
收藏  |  浏览/下载：82/0  |  提交时间：2021/02/02
ab initio calculations  beryllium compounds  crystal structure  density functional theory  desorption  energy gap  enthalpy  ground states  heat of formation  high-pressure solid-state phase transformations  hydrogen storage  lithium compounds  space groups  
Crystal structure prediction of LiBeH(3) using ab initio total-energy calculations and evolutionary simulations 期刊论文
Journal of Chemical Physics, 2008, 卷号: 129, 期号: 23
作者:  C. H. Hu;  A. R. Oganov;  Y. M. Wang;  H. Y. Zhou;  A. Lyakhov;  J. Hafner
Adobe PDF(813Kb)  |  收藏  |  浏览/下载：84/0  |  提交时间：2012/04/13
Ab Initio Calculations  Beryllium Compounds  Crystal Structure  Density  Functional Theory  Desorption  Energy Gap  Enthalpy  Ground States  Heat  Of Formation  High-pressure Solid-state Phase Transformations  Hydrogen  Storage  Lithium Compounds  Space Groups  Hydrogen-storage Materials  Density-functional Calculations  Lithium-beryllium Hydrides  Augmented-wave Method  Light-metal Hydrides  Electronic-structure  Aluminum Hydrides  Phase-transition  Stability  Csmgh3  
Spin distribution and electronic structure of the ferromagnetic half-metal Mn(bipy)(N-3)(2) : Ab initio study 期刊论文
Physica B-Condensed Matter, 2007, 卷号: 395, 期号: 1-2, 页码: 28-32
作者:  Y. L. Li;  K. L. Yao;  Z. L. Liu
收藏  |  浏览/下载：72/0  |  提交时间：2012/04/13
Density Functional Theory  Density Of States  Magnetic Properties  End-on Azido  Magnetic-properties  Crystal-structure  Complexes  Compound  Systems  Bridge  Copper  Chain  State  
Theoretical studies of the spin-Hamiltonian parameters and the effects of the temperature and pressure on the zero-field splitting for Ni2+: Zn(BF4)(2) center dot 6H(2)O crystal 期刊论文
Physica B-Condensed Matter, 2007, 卷号: 387, 期号: 1-2, 页码: 52-55
作者:  W. L. Feng;  W. C. Zheng;  X. X. Wu;  H. G. Liu
收藏  |  浏览/下载：93/0  |  提交时间：2012/04/13
Epr Spectra  Defect Structure  Crystal-field Theory  Effect Of Pressure  And Temperature  Ni2++  Zn(Bf4)(2) Center Dot 6h(2)o  Electron-paramagnetic-resonance  Phase-transitions  Superposition Model  Epr-spectrum  Dependence  Ions  Impurities  Stress  Co2++  Cr3++  
First principles study of structural phase transition of YSb and ScSb compounds 期刊论文
Solid State Communications, 2007, 卷号: 141, 期号: 7, 页码: 359-364
作者:  Z. J. Chen;  H. Y. Xiao;  X. T. Zu
收藏  |  浏览/下载：93/0  |  提交时间：2012/04/13
Crystal Binding And Equation Of State  Electronic Band Structure  Phase  Transition  Nacl-type Structure  High-pressures  Pseudopotentials  State  
Studies on the crystal structure and stability in solution of mixed ligand complex of palladium(II) with 2,2 '-bipyridine and L-aspartic acid 期刊论文
ACTA CHIMICA SINICA, 2003, 卷号: 61, 期号: 11, 页码: 1834-1838
作者:  Gao EJ;  Zhang D;  Liu QT
收藏  |  浏览/下载：85/0  |  提交时间：2021/02/02
TERNARY COMPLEXES  AMINO-ACIDS  DERIVATIVES  AGENTS  mixed ligand complex  palladium( II )  structure of crystal  hydrogen bonding  aromatic ring stacking  stability constant