机构

• 福建物质结构研究所 [5]
• 长春应用化学研究所 [2]
• 大连化学物理研究所 [1]
• 南京土壤研究所 [1]
• 上海应用物理研究所 [1]

采集方式

• OAI收割 [9]
• iSwitch采集 [1]

内容类型

• 期刊论文 [10]

发表日期

• 2017 [1]
• 2013 [1]
• 2010 [2]
• 2009 [2]
• 2008 [2]
• 2007 [1]
• 更多

学科主题

筛选

浏览/检索结果: 共10条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择提交时间升序提交时间降序发表日期升序发表日期降序题名升序题名降序作者升序作者降序 Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional Theory 期刊论文  OAI收割 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 卷号: 13, 期号: 7, 页码: 3236-3249 作者:  Xiong, XG;  Yanai, T   |  收藏  |  浏览/下载：15/0  |  提交时间：2018/08/30 Electronic-structure Calculations  Quantum-chemistry  Basis-sets  Paw Code  Pseudopotentials  Performance  Potentials  Formalism  Solids  Scheme   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：25/0  |  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   Theoretical Determination of Lowest Structures of All-Metal Aromatic Clusters M4L2 (M = Al, Ga, In, Tl; L = Li, Na, K, Rb, Cs) 期刊论文  OAI收割 International Journal of Quantum Chemistry, 2010, 卷号: 110, 期号: 5, 页码: 1127-1135 C. Y. Mang, C. P. Liu and K. C. Wu 收藏  |  浏览/下载：35/0  |  提交时间：2012/11/02 all-metal aromatic cluster  lowest isomer  MP2  density functional  theory  coupled cluster method  quadratic configuration-interaction  compact effective potentials  set  model chemistry  exponent basis-sets  correlation-energy  atoms  molecules  density  approximation  efficient   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：16/0  |  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   The Lowest Triplet Excited States of Ph3PAuX and Ph3AsAuX (X=Cl, Br) 期刊论文  OAI收割 Acta Physico-Chimica Sinica, 2009, 卷号: 25, 期号: 10, 页码: 2113-2117 C. Y. Mang, J. Q. Zi, X. Zhao and K. C. Wu 收藏  |  浏览/下载：15/0  |  提交时间：2012/11/06 Gold complex  Luminescence  Excited state  Single-excitation  configuration interaction  density-functional theory  compact effective potentials  binuclear  gold(i) complexes  exponent basis-sets  ab-initio  luminescent  properties  aurophilic attraction  excitation-energies  perturbation-theory  efficient   Complexation of Al(III) with reduced glutathione in acidic aqueous solutions 期刊论文  iSwitch采集 JOURNAL OF INORGANIC BIOCHEMISTRY, 2009, 卷号: 103, 期号: 5, 页码: 657-665 作者:  Wang, Xianlong;  Li, Kun;  Yang, Xiao Di;  Wang, Ling Ling;  Shen, Ren Fang 收藏  |  浏览/下载：20/0  |  提交时间：2019/10/10 Reduced glutathione  Aluminum(III)  Speciation   Molecule cleft and squares with binicotinic bishydrazone ligand: Crystal structures, spectroscopic properties, and calculation 期刊论文  OAI收割 Crystal Growth & Design, 2008, 卷号: 8, 期号: 10, 页码: 3791-3802 B. L. Wu; C. P. Liu; D. Q. Yuan; F. L. Jiang and M. C. Hong 收藏  |  浏览/下载：15/0  |  提交时间：2013/01/22 compact effective potentials  transition-metal-complexes  exponent  basis-sets  tetranuclear copper(ii)  coordination polymers  iron(iii)  complexes  nitrile hydratase  designing ligands  diazine ligands  carboxamido-n   Size-dependence of stability and optical properties of lead sulfide clusters 期刊论文  OAI收割 Chemical Physics Letters, 2008, 卷号: 457, 期号: 1-3, 页码: 163-168 J. G. He; C. P. Liu; F. J. Li; R. Sa and K. C. Wu 收藏  |  浏览/下载：10/0  |  提交时间：2013/01/22 compact effective potentials  density-functional schemes  exponent  basis-sets  pbs quantum dots  electronic-properties  systems  atoms  microcrystallites  polarizabilities  nanocrystals   Relative stabilities of all-metal clusters MAl4- (M = Li+, Na+, K+, Rb+, Cs+, Cu+, Ag+, Au+) 期刊论文  OAI收割 Chemical Physics Letters, 2007, 卷号: 438, 期号: 1-3, 页码: 20-25 C. Y. Mang; C. P. Liu; J. Zhou; Z. G. Li; K. C. Wu 收藏  |  浏览/下载：49/0  |  提交时间：2013/04/01 compact effective potentials  exponent basis-sets  maximum hardness  aromaticity  molecules  atoms  sigma  antiaromaticity  polarizability  reactivity   Structures and properties the lead-doped carbon clusters PbCn/PbCn+/PbCn- (n=1-10) 期刊论文  OAI收割 journal of chemical physics, 2003, 卷号: 118, 期号: 15, 页码: 6884-6897 作者:  Li, GL;  Xing, XP;  Tang, ZC 收藏  |  浏览/下载：17/0  |  提交时间：2015/11/09