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科研机构

厦门大学 [11]

福建物质结构研究所 [9]

北京大学 [8]

化学研究所 [7]

金属研究所 [6]

大连理工大学 [4]

内容类型

期刊论文 [59]

学位论文 [3]

发表日期

2011 [64]

学科主题

物理化学 [2]

原子分子物理学 [1]

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浏览/检索结果: 共64条，第1-10条

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发表日期：2011

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	First-principles investigation on the structural stability of methane and ethane clathrate hydrates 期刊论文 COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2011, 卷号: 977, 期号: 1-3, 页码: 209-212 作者: Xua, Luzhi; Wang, Xu; Liu, Liuxia; Yang, Minghui 收藏 \| 浏览/下载：14/0 \| 提交时间：2015/06/25 Methane hydrate Ethane hydrate Density functional theory calculations Structural stability Tetrahydrofuran hydrate
	Synthesis, Crystal and Band Structures, and Optical Properties of Mercury Pnictide Halide Hg(19)As(10)Br(18) 期刊论文 Chinese Journal of Structural Chemistry, 2011, 卷号: 30, 期号: 12, 页码: 1827-1832 J. P. Zou; L. Z. Zhang; G. S. Zeng; X. B. Luo; Q. Peng 收藏 \| 浏览/下载：515/0 \| 提交时间：2012/06/06 band structure density functional calculations pnictide halides semiconductor solid-state reaction metal pnictidehalide
	Electronic Structures and Optical Properties of CuAlX(2) (X=S, Se, Te) Semiconductors with a Chalcopyrite Structure 期刊论文 Acta Physico-Chimica Sinica, 2011, 卷号: 27, 期号: 12, 页码: 2805-2813 H. G. Zhou; H. Chen; D. Chen; Y. Li; K. N. Ding; X. Huang; Y. F. Zhang 收藏 \| 浏览/下载：506/0 \| 提交时间：2012/06/06 Density functional theory Electronic structure Optical property Second harmonic generation Chalcopyrite total-energy calculations wave basis-set solar-cells spintronics crystals exchange aggase2 solids zngep2
	Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations 期刊论文 http://dx.doi.org/10.1103/PhysRevB.84.155127, 2011 Li, Yanli; Dabo, Ismaila; 李艳丽收藏 \| 浏览/下载：3/0 \| 提交时间：2015/07/22 DENSITY-FUNCTIONAL APPROXIMATIONS TOTAL-ENERGY CALCULATIONS LONG-RANGE INTERACTIONS AB-INITIO HARTREE-FOCK BOUNDARY-CONDITIONS EXACT EXCHANGE SYSTEMS CHAINS POLARIZABILITIES
	Methane Activation by Yttrium-Doped Vanadium Oxide Cluster Cations: Local Charge Effects 期刊论文 CHEMISTRY-A EUROPEAN JOURNAL, 2011, 卷号: 17, 期号: 42, 页码: 11728-11733 作者: Li, Zi-Yu; Zhao, Yan-Xia; Wu, Xiao-Nan; Ding, Xun-Lei; He, Sheng-Gui 收藏 \| 浏览/下载：56/0 \| 提交时间：2019/04/09 Charge Transfer Cluster Compounds Density Functional Calculations Mass Spectrometry Methane Activation
	First-principle calculations on optical properties of CN-doped and CN-codoped anatase TiO2 期刊论文 Physica B: Condensed Matter, 2011, 卷号: 406, 期号: 18, 页码: 3417-3422 作者: Zhang, Renhui; Wang, Qing; Li, Qiang; Dai, Jianfeng; Huang, Duohui 收藏 \| 浏览/下载：17/0 \| 提交时间：2020/11/14 Atoms Calculations Computer simulation Density functional theory Dipole moment Doping (additives) Electric charge Electronic structure Energy gap Light Light absorption Optical properties Photocatalytic activity Red Shift Absorption co-efficient Anatase titanium dioxide First principle calculations First principles Optical absorption coefficients Ultrasoft pseudopotentials Visible light absorption Visible-light irradiation
	Mechanism Insights into Second-Order Nonlinear Optical Responses of Anionic Metal Clusters 期刊论文 Journal of Cluster Science, 2011, 卷号: 22, 期号: 3, 页码: 365-380 Q. H. Li; K. C. Wu; R. J. Sa; Y. Q. Wei 收藏 \| 浏览/下载：84/0 \| 提交时间：2012/06/06 Density functional calculations Charge transfer Metal-metal interactions Nonlinear optics correct asymptotic-behavior order regular approximation density-functional theory quadratic hyperpolarizability correlation energies crystal-structure screening model nlo properties electron-gas complexes
	Double-Oxygen-Atom Transfer in Reactions of CemO2m + (m=2-6) with C2H2 期刊论文 CHEMPHYSCHEM, 2011, 卷号: 12, 期号: 11, 页码: 2110-2117 作者: Ding, Xun-Lei; Wu, Xiao-Nan; Zhao, Yan-Xia; Ma, Jia-Bi; He, Sheng-Gui 收藏 \| 浏览/下载：13/0 \| 提交时间：2019/04/09 Cerium Cluster Compounds Density Functional Calculations Mass Spectrometry Reaction Mechanisms
	First Hyperpolarizability Evolutions of Some Extended Sesquifulvalene Compounds 期刊论文 Chinese Journal of Chemistry, 2011, 卷号: 29, 期号: 7, 页码: 1366-1372 C. Y. Mang; C. P. Liu; Z. Y. Yang; L. Peng; K. C. Wu 收藏 \| 浏览/下载：23/0 \| 提交时间：2012/06/06 sesquifulvalene sandwich complexes nonlinear optics hyperpolarizability density functional calculations nonlinear-optical-properties 2nd-harmonic generation complexes density derivatives
	Thymine quintets and their higher order assemblies studied by electrospray ionization mass spectrometry and theoretical calculation 期刊论文 JOURNAL OF MASS SPECTROMETRY, 2011, 卷号: 46, 期号: 6, 页码: 587-594 作者: Qiu, Bo; Qin, Zhen; Liu, Jia; Luo, Hai 收藏 \| 浏览/下载：11/0 \| 提交时间：2019/04/09 Nucleobases Cluster Ions Mass Spectrometry Density Functional Calculations Chirality

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