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科研机构

福建物质结构研究所 [5]

厦门大学 [3]

清华大学 [2]

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]

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期刊论文 [16]

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	Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional Theory 期刊论文 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：16/0 \| 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 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
	Structural prediction of (Au20)N (N = 2–40) clusters and their building-up principle 期刊论文 Computational and theoretical chemistry, 2012, 卷号: Vol.984, 页码: 142-147 作者: Cheng,LJ; Ren,L 收藏 \| 浏览/下载：7/0 \| 提交时间：2019/04/22 COMPACT EFFECTIVE POTENTIALS CATALYTIC CO OXIDATION EXPONENT BASIS-SETS CLUSTERS GLOBAL OPTIMIZATION GEOMETRICAL STRUCTURES MOLECULAR CLUSTERS GOLDEN FULLERENE MORSE CLUSTERS ATOMS
	Complete sets of commuting observables of Greenberger-Horne-Zeilinger states 期刊论文 2010, 2010 Ruan, MQ; Zeng, JY 收藏 \| 浏览/下载：2/0
	Kernelized fuzzy attribute C-means clustering algorithm 期刊论文 2010, 2010 Liu, Jingwei; Xu, Meizhi 收藏 \| 浏览/下载：6/0
	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 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：36/0 \| 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 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 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 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：21/0 \| 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 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

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