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	Structures and Absorption Optical Spectra of Silicon Cluster Si-9 via First-Principles Calculations 期刊论文 OAI收割 JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 2011, 卷号: 8, 期号: 12, 页码: 2423-2428 作者: Li, Zhe; Chen, Xiang-Rong; Lan, Jun-Qing; Bai, Yu-Lin \| 收藏 \| 浏览/下载：16/0 \| 提交时间：2021/02/02 Pseudopotential Density-Functional Theory Langevin Molecular Dynamics Annealing Technique Time-Dependent Local Density-Functional Formalism Silicon Cluster
	Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface 期刊论文 OAI收割 physical review b, 2009, 卷号: 79, 期号: 20 作者: Zeng, Zhen-Hua; Da Silva, Juarez L. F.; Deng, Hui-Qiu; Li, Wei-Xue 收藏 \| 浏览/下载：31/0 \| 提交时间：2015/11/12 adsorption charge exchange core levels density functional theory nitrogen compounds platinum pseudopotential methods vibrational modes work function
	Electronic structure analysis of self-consistent embedding theory for quantum/molecular mechanics simulations 期刊论文 OAI收割 Physical Review B, 2008, 卷号: 78, 期号: 23 X. Zhang; C. Y. Wang; G. Lu 收藏 \| 浏览/下载：24/0 \| 提交时间：2012/04/13 aluminium density functional theory electronic density of states Fermi level pseudopotential methods energy-density functionals wave basis-set molecular-dynamics metals systems
	First-principles calculations for structures and absorption optical spectra of sulfur cluster S(7) 期刊论文 OAI收割 Physica B-Condensed Matter, 2004, 卷号: 351, 期号: 1-2, 页码: 197-203 X. R. Chen; Y. Cheng; X. L. Zhou; Y. L. Bai; J. Zhu 收藏 \| 浏览/下载：21/0 \| 提交时间：2012/04/14 Pseudopotential density-functional theory Langevin molecular dynamics annealing technique sulfur clusters langevin molecular-dynamics ab-initio electronic-structure liquid sulfur ci method silicon pseudopotentials cycloheptasulfur spectroscopy