机构

• 金属研究所 [2]
• 大连化学物理研究所 [2]
• 上海应用物理研究所 [2]
• 半导体研究所 [2]
• 长春应用化学研究所 [2]
• 物理研究所 [1]
• 更多

采集方式

• OAI收割 [14]
• iSwitch采集 [2]

内容类型

• 期刊论文 [16]

发表日期

• 2016 [1]
• 2015 [1]
• 2014 [1]
• 2013 [1]
• 2012 [1]
• 2011 [2]
• 更多

学科主题

• 半导体物理 [1]

筛选

浏览/检索结果: 共16条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择题名升序题名降序提交时间升序提交时间降序作者升序作者降序发表日期升序发表日期降序 Assessment of Contemporary Theoretical Methods for Bond Dissociation Enthalpies 期刊论文  OAI收割 CHINESE JOURNAL OF CHEMICAL PHYSICS, 2016, 卷号: 29, 期号: 4, 页码: 453-461 作者:  Fan, Hong-jun;  Li, Lu;  Hu, Hao-quan   |  收藏  |  浏览/下载：16/0  |  提交时间：2019/06/20 Bond Dissociation Enthalpies  Density Functional Theory  Double-hybrid Density Functional Theory  High-level Composite Methods   Bonding nature of the actinide tetrafluorides AnF(4) (An = Th-Cm) 期刊论文  OAI收割 MOLECULAR PHYSICS, 2015, 卷号: 113, 期号: 22, 页码: 3450—3458 作者:  Wang, CY;  Cheng, C;  Su, J;  Huai, P 收藏  |  浏览/下载：36/0  |  提交时间：2016/03/04 RAY-ABSORPTION SPECTROSCOPY  DENSITY-FUNCTIONAL THEORY  QUANTUM-CHEMICAL METHODS  ELECTRONIC-STRUCTURE  VIBRATIONAL FREQUENCIES  MOLECULAR-STRUCTURE  GASEOUS UF4  COMPLEXES  THORIUM  COVALENCY   Excited States and Luminescent Properties of UO2F2 and Its Solvated Complexes in Aqueous Solution 期刊论文  OAI收割 INORGANIC CHEMISTRY, 2014, 卷号: 53, 期号: 14, 页码: 7340—7350 Su, J; Wang, ZM; Pan, DQ; Li, J 收藏  |  浏览/下载：74/0  |  提交时间：2015/03/13 LASER-INDUCED FLUORESCENCE  DENSITY-FUNCTIONAL THEORY  MOLECULAR-ORBITAL METHODS  ELECTRONIC-STRUCTURE  QUANTUM-CHEMISTRY  HYDRATION STRUCTURE  PERTURBATION-THEORY  SPECTROSCOPY TRLFS  URANYL COMPLEXES  CHARGE-TRANSFER   Highly efficient iridium(III) phosphors with phenoxy-substituted ligands and their high-performance OLEDs 期刊论文  OAI收割 journal of materials chemistry c, 2013, 卷号: 1, 期号: 4, 页码: 808-821 Tan GP; Chen SM; Sun N; Li YH; Fortin D; Wong WY; Kwok HS; Ma DG; Wu HB; Wang LX; Harvey PD 收藏  |  浏览/下载：40/0  |  提交时间：2014/04/18 LIGHT-EMITTING-DIODES  MOLECULAR-ORBITAL METHODS  COMPACT EFFECTIVE POTENTIALS  DENSITY-FUNCTIONAL THEORY  EXPONENT BASIS-SETS  GAUSSIAN-TYPE BASIS  IR-III COMPLEXES  3RD-ROW ATOMS  ELECTROLUMINESCENT DEVICES  PHOTOPHYSICAL PROPERTIES   Gallium Trichloride Catalyzed Hydroamination of Alkynes: Scope, Limitation, and Mechanistic Studies by DFT 期刊论文  OAI收割 EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 2012, 期号: 28, 页码: 5564-5572 作者:  Li, Lei;  Huang, Genping;  Chen, Zhou;  Liu, Wei;  Wang, Xiufang   |  收藏  |  浏览/下载：24/0  |  提交时间：2018/06/20 Synthetic Methods  Hydroamination  Gallium  Alkynes  Reaction Mechanisms  Density Functional Calculations   Recent advances in computational actinide chemistry 期刊论文  iSwitch采集 Progress in chemistry, 2011, 卷号: 23, 期号: 7, 页码: 1566-1581 作者:  Wang, Dongqi;  van Gunsteren, Wilfred F. 收藏  |  浏览/下载：23/0  |  提交时间：2019/04/23 Actinide elements  Computational chemistry  Density functional theory  Ab initio methods   Density functional study on chirospectra of bruguierols 期刊论文  OAI收割 Acta Physica Sinica, 2011, 卷号: 60, 期号: 4 C. Y. Mang; G. Z. Gou; C. P. Liu; K. C. Wu 收藏  |  浏览/下载：31/0  |  提交时间：2012/06/06 bruguierol  optical activity  density functional theory  circular  dichroism  vibrational circular-dichroism  molecular-orbital methods  gaussian-type  basis  absolute-configuration  organic-molecules  efficient  implementation  excitation-energies  basis sets  approximation  continuum   Synthesis, Light-Emitting, and Two-Photon Absorption Properties of Platinum-Containing Poly(arylene-ethynylene)s Linked by 1,3,4-Oxadiazole Units 期刊论文  OAI收割 macromolecules, 2010, 卷号: 43, 期号: 19, 页码: 7936-7949 Goudreault T; He Z; Guo Y; Ho CL; Zhan HM; Wang QW; Ho KYF; Wong KL; Fortin D; Yao B; Xie ZY; Wang LX; Kwok WM; Harvey PD; Wong WY 收藏  |  浏览/下载：19/0  |  提交时间：2012/04/25 MOLECULAR-ORBITAL METHODS  2  5-BIS(4-PYRIDYL)-1  3  ORGANIC ELECTROLUMINESCENT DEVICES  4-OXADIAZOLE BPO LIGAND  COMPACT EFFECTIVE POTENTIALS  NONLINEAR-OPTICAL PROPERTIES  DENSITY-FUNCTIONAL THEORY  CONTAINING POLY-YNES  EXPONENT BASIS-SETS  GAUSSIAN-TYPE BASIS  COORDINATION POLYMERS   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：27/0  |  提交时间：2015/11/12 adsorption  charge exchange  core levels  density functional theory  nitrogen compounds  platinum  pseudopotential methods  vibrational modes  work function   Ab Initio Calculations on Halogen-Bonded Complexes and Comparison with Density Functional Methods 期刊论文  OAI收割 JOURNAL OF COMPUTATIONAL CHEMISTRY, 2009, 卷号: 30, 期号: 5, 页码: 725-732 作者:  Lu, Yun-Xiang;  Zou, Jian-Wei;  Fan, Ji-Cai;  Zhao, Wen-Na;  Jiang, Yong-Jun   |  收藏  |  浏览/下载：27/0  |  提交时间：2019/01/08 ab initio  halogen bonding  density functional methods