中国科学院机构知识库网格系统: 检索

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	Ab Initio Study of Structure and Transport Properties of Warm Dense Nitric Oxide 期刊论文 OAI收割 INORGANICS, 2022, 卷号: 10, 期号: 8, 页码: 13 作者: Fu, Zhijian; Zhang, Xianming; Wang, Rui; Sun, Huayang; Lan, Yangshun \| 收藏 \| 浏览/下载：29/0 \| 提交时间：2023/02/24 warm dense matter nitric oxide structure ab initio simulations transport properties
	Computational Auxiliary for the Progress of Sodium-Ion Solid-State Electrolytes 期刊论文 OAI收割 ACS NANO, 2021, 卷号: 15 作者: Yang, Kaishuai; Liu, Dayong; Qian, Zhengfang; Jiang, Dongting; Wang, Renheng \| 收藏 \| 浏览/下载：39/0 \| 提交时间：2022/03/21 sodium-ion solid-state electrolytes all-solid-state sodium batteries computational auxiliary ab initio calculations molecular dynamics simulations nanoscale insight ion transport mechanisms sodium-ion conductor
	Role of unsaturated hydrocarbon lubricant on the friction behavior of amorphous carbon films from reactive molecular dynamics study 期刊论文 OAI收割 COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 161, 页码: 2019-01-09 作者: Li, Xiaowei; Wang, Aiying; Lee, Kwang-Ryeol \| 收藏 \| 浏览/下载：30/0 \| 提交时间：2019/12/18 DIAMOND-LIKE CARBON TOTAL-ENERGY CALCULATIONS AB-INITIO STRUCTURAL-PROPERTIES SCALE TRIBOLOGY MECHANISM STRESS TRANSFORMATION SIMULATIONS HYDROGEN
	Ultrafast two-dimensional infrared spectroscopy for molecular structures and dynamics with expanding wavelength range and increasing sensitivities: from experimental and computational perspectives 期刊论文 OAI收割 INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 2017, 卷号: 36, 期号: 3, 页码: 377-431 作者: Wang, Jianping \| 收藏 \| 浏览/下载：56/0 \| 提交时间：2018/04/11 Broadband Two-dimensional Infrared Spectroscopy Anharmonic Potential Anharmonicity All-mode Vibrational Analysis Correlated Vibrations Molecular Structures And Dynamics Isotopic Labelling Surface-enhanced Infrared Ab Initio Computation Molecular Dynamics Simulations Mid-ir Continuum Overtone 2d Ir 3d Ir
	Origin of the Bloch-type polarization components at the 180 degrees domain walls in ferroelectric PbTiO3 期刊论文 OAI收割 Journal of Applied Physics, 2014, 卷号: 116, 期号: 22 Y. J.; Chen Wang, D.; Tang, Y. L.; Zhu, Y. L.; Ma, X. L. 收藏 \| 浏览/下载：17/0 \| 提交时间：2015/05/08 ab-initio simulations transition conduction energy vasp
	Surface energy and surface proton order of the ice Ih basal and prism surfaces 期刊论文 OAI收割 JOURNAL OF PHYSICS-CONDENSED MATTER, 2010, 卷号: 22, 期号: 7 Pan, D; Liu, LM; Tribello, GA; Slater, B; Michaelides, A; Wang, EG 收藏 \| 浏览/下载：15/0 \| 提交时间：2013/09/24 MOLECULAR-DYNAMICS SIMULATIONS AB-INITIO CRYSTAL-SURFACES HEXAGONAL ICE WATER DENSITY ADSORPTION APPROXIMATION DISSOCIATION SCATTERING
	Structures and Energetics of SrFeO2.875 Calculated within the GGA plus U Framework 期刊论文 OAI收割 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 卷号: 5, 期号: 10, 页码: 2787-2797 作者: Huang, Wen Lai; Zhu, Qingshan 收藏 \| 浏览/下载：19/0 \| 提交时间：2013/11/29 BRILLOUIN-ZONE INTEGRATIONS DENSITY-FUNCTIONAL THEORY ELECTRONIC-STRUCTURE MAGNETIC-PROPERTIES AB-INITIO OXIDES SIMULATIONS ENERGIES DEFECTS SRFEO3
	Effects of alloying Re and Ru in the edge-dislocation core of the Ni/Ni(3)Al interface 期刊论文 OAI收割 Chinese Physics B, 2009, 卷号: 18, 期号: 9, 页码: 3928-3933 C. Wang; C. Y. Wang 收藏 \| 浏览/下载：16/0 \| 提交时间：2012/04/13 nickel alloys dislocation-structure ab initio electron theory single-crystal superalloys molecular-dynamics simulations nickel-base superalloy gamma/gamma' interface lattice theory gamma'-phase ni 1st-principles energy ni3al
	Hybrid Qm/Mm Simulation Of The Hydration Phenomena Of Dipalmitoylphosphatidylcholine Headgroup 期刊论文 OAI收割 Journal of Colloid and Interface Science, 2009, 卷号: 329, 期号: 2, 页码: 410-415 作者: Yin J(尹俊); Zhao YP(赵亚溥); Zhao YP 收藏 \| 浏览/下载：891/80 \| 提交时间：2009/08/03 Hydration Hybrid Qm/Mm Simulation Oniom Dppc Polar Headgroup Hydrogen Bond Molecular-Dynamics Simulations Phospholipid Head Groups Ab-Initio Polar Head Conformational Properties Complexes Temperature Phosphate Bilayers Density