中国科学院机构知识库网格系统: 检索

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	Ab initio thermodynamics studies on the phase stability of PtO2 under ambient and high-pressure conditions 期刊论文 OAI收割 COMPUTATIONAL MATERIALS SCIENCE, 2020, 卷号: 180 作者: Chen, Quan; Yang, Yong \| 收藏 \| 浏览/下载：36/0 \| 提交时间：2020/11/26 Platinum dioxide Ab initio thermodynamics Phase stability High pressure Phase transformation
	Structures and stability of adsorbed methanol on TiO2 (110) surface studied by ab initio thermodynamics and kinetic Monte Carlo simulation 期刊论文 OAI收割 THEORETICAL CHEMISTRY ACCOUNTS, 2018, 卷号: 137, 期号: 10, 页码: 8 作者: Sun, Keju; Li, Wei-Xue; Su, Hai-Yan \| 收藏 \| 浏览/下载：27/0 \| 提交时间：2019/06/20 Methanol adsorption TiO2 (110) surface Ab initio thermodynamics Kinetic Monte Carlo Temperature-programmed desorption simulation
	First-principles study of thermodynamic properties and solubility of aluminum-rare-earth intermetallics 期刊论文 OAI收割 Computational Materials Science, 2014, 卷号: 90, 页码: 56-60 X. D. Zhang; S. Q. Wang 收藏 \| 浏览/下载：16/0 \| 提交时间：2014/07/03 First-principles calculations Aluminum-rare-earth intermetallics Thermodynamics properties Solubility al-sc alloy total-energy calculations augmented-wave method ab-initio phase boundaries creep-properties al(sc) alloys basis-set precipitation al3sc
	Structural, mechanical, thermodynamics properties and phase transition of FeVSb 期刊论文 OAI收割 Physica B-Condensed Matter, 2011, 卷号: 406, 期号: 15-16, 页码: 3003-3010 B. Kong; B. Zhu; Y. Cheng; L. Zhang; Q. X. Zeng; X. W. Sun 收藏 \| 浏览/下载：20/0 \| 提交时间：2012/04/13 FeVSb Mechanical properties Thermodynamics properties Phase transition Generalized gradient approximation semi-heusler compounds ab-initio calculations electronic-structure elastic-constants thermoelectric-materials transport-properties crystals pressure gap instabilities
	Nitroguanidine-Fused Bicyclic Guanidinium Salts: A Family of High-Density Energetic Materials 期刊论文 OAI收割 Chemistry-a European Journal, 2010, 卷号: 16, 期号: 28, 页码: 8522-8529 R. H. Wang, Y. Guo, R. Sa and J. M. Shreeve 收藏 \| 浏览/下载：32/0 \| 提交时间：2012/11/02 ab initio calculations energetic salts explosives heats of formation thermodynamics nitrogen-rich salts ionic liquids derivatives detonations chemistry mono azotetrazolate explosives combustion precursors
	The standard enthalpies of formation of binary intermetallic compounds of some late 4d and 5d transition metals by high temperature direct synthesis calorimetry 期刊论文 OAI收割 Journal of Alloys and Compounds, 2010, 卷号: 492, 期号: 1-2, 页码: 105-115 S. V. Meschel; P. Nash; X. Q. Chen 收藏 \| 浏览/下载：24/0 \| 提交时间：2012/04/13 Transition metal alloys Thermodynamics Enthalpies total-energy calculations wave basis-set ab-initio thermodynamic properties intermediate phases systems feti laves phases nb-rh alloys cobalt
	Atomistic thermodynamic simulation of ag/al2o3 interfaces under o-2 pressure 期刊论文 iSwitch采集 Journal of inorganic materials, 2007, 卷号: 22, 期号: 1, 页码: 119-122 作者: Feng Ji-Wei; Zhang Wen-Qing; Jiang Wan 收藏 \| 浏览/下载：28/0 \| 提交时间：2019/05/10 Metal/alumina interface First-principles calculation Ab initio thermodynamics
	Energetics of the growth mode transition in InAs/GaAs(001) small quantum dot formation: A first-principles study 期刊论文 OAI收割 Surface Science, 2006, 卷号: 600, 期号: 10, 页码: 2007-2010 E. Z. Liu; C. Y. Wang 收藏 \| 浏览/下载：13/0 \| 提交时间：2012/04/13 density-functional calculations gallium arsenide indium arsenide growth mode transition surface thermodynamics augmented-wave method ab-initio ge
	Ab initio research of organic ligand Shiff base 4-[(2-hydroxyphenyl)imino]-2-pentanone 期刊论文 OAI收割 CHINESE JOURNAL OF INORGANIC CHEMISTRY, 2001, 卷号: 17, 页码: 215-221 作者: Yang, HF; Wang, H; Duan, JX; Ran, XQ; Shi, QZ \| 收藏 \| 浏览/下载：13/0 \| 提交时间：2018/05/31 Schiff base 4-[(2-hydroxyphenyl)imino]-2-pentanone ab initio HF/6-31G(d) method isomerization equilibrium thermodynamics and kinetics