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浏览/检索结果: 共7条，第1-7条 帮助 限定条件 发表日期：2015     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Stable compositions and structures in the Na-Bi system 期刊论文 Physical Chemistry Chemical Physics, 2015, 卷号: 17, 期号: 10, 页码: 6933-6947 X. Y.; Li Cheng, R. H.; Li, D. Z.; Li, Y. Y.; Chen, X. Q. 收藏  |  浏览/下载：33/0  |  提交时间：2015/05/08 crystal-structure prediction  high-pressure  1st principles  energy  landscape  electron localization  phase-transition  single-crystal  dense sodium  100 gpa  lithium   Vibrational properties of Ti3C2 and Ti3C2T2 (T = O, F, OH) monosheets by first-principles calculations: a comparative study 期刊论文 Physical Chemistry Chemical Physics, 2015, 卷号: 17, 期号: 15, 页码: 9997-10003 T.; Wang Hu, J. M.; Zhang, H.; Li, Z. J.; Hu, M. M.; Wang, X. H. 收藏  |  浏览/下载：26/0  |  提交时间：2015/05/08 transition-metal carbides  2-dimensional titanium carbide  high  volumetric capacitance  li-ion batteries  electronic-properties  max  phases  relative stability  1st principles  ti3alc2  mxene   Theoretical studies of the work functions of Pd-based bimetallic surfaces 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2015 Ding, Zhao-Bin; Wu, Feng; Wang, Yue-Chao; Jiang, Hong 收藏  |  浏览/下载：7/0  |  提交时间：2017/12/03 CHEMICAL-PROPERTIES  PSEUDOMORPHIC OVERLAYERS  HYDROGEN EVOLUTION  OXYGEN REDUCTION  METAL SURFACES  1ST PRINCIPLES  CATALYSTS  CHEMISORPTION  AU  CU   Ab initio molecular dynamics with enhanced sampling for surface reaction kinetics at finite temperatures: CH2 reversible arrow CH + H on Ni(111) as a case study 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2015 Sun, Geng; Jiang, Hong 收藏  |  浏览/下载：8/0  |  提交时间：2017/12/03 DENSITY-FUNCTIONAL THEORY  FINDING SADDLE-POINTS  ADSORBED MOLECULES  1ST PRINCIPLES  FREE-ENERGIES  ADSORPTION  ENTROPIES  THERMODYNAMICS  APPROXIMATION  CHEMISTRY   Formation Mechanism of Metal-Molecule-Metal Junctions: Molecule-Assisted Migration on Metal Defects 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY C, 2015 Thompson, Damien; Liao, Jianhui; Nolan, Michael; Quinn, Aidan J.; Nijhuis, Christian A.; O' Nirmalraj, Peter N.; Schoenenberger, Christian; Calame, Michel; Dwyer, Colin 收藏  |  浏览/下载：2/0  |  提交时间：2017/12/03 SELF-ASSEMBLED MONOLAYERS  SCANNING-TUNNELING-MICROSCOPY  DENSITY-FUNCTIONAL THEORY  ENHANCED RAMAN-SCATTERING  GOLD NANOPARTICLES  AU(111) SURFACE  DYNAMICS SIMULATION  BOTTOM ELECTRODES  CHARGE-TRANSPORT  1ST PRINCIPLES   The Coupling of Strain and Lithium Diffusion: A Theoretical Model Based on First-Principles Calculations 期刊论文 JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2015 Hao, Feng; Fang, Daining; Chen, Xi 收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03 ION BATTERIES  SILICON NANOWIRES  INDUCED STRESS  ELECTRODE STRUCTURES  1ST PRINCIPLES  LITHIATION  DEGRADATION  SIMULATION  EVOLUTION  FRACTURE   Effect of Al doping on the reliability of HfO2 as a trapping layer: First-principles study 期刊论文 Wuli Xuebao/Acta Physica Sinica, 2015, 卷号: Vol.64 No.9 作者:  Wang Jia-Yu;  Jiang Xian-Wei;  Dai Guang-Zhen;  Chen Jun-Ning;  Dai Yue-Hua 收藏  |  浏览/下载：9/0  |  提交时间：2019/04/22 1ST PRINCIPLES CALCULATION  NONVOLATILE MEMORY  ELECTRONIC-STRUCTURE  CHARGE STORAGE  DEVICE  OXIDE