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厦门大学 [7]

北京大学 [6]

物理研究所 [1]

福建物质结构研究所 [1]

半导体研究所 [1]

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期刊论文 [16]

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半导体物理 [1]

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	Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016 Li, Zhendong; Liu, Wenjian 收藏 \| 浏览/下载：6/0 \| 提交时间：2017/12/04 EXCHANGE-CORRELATION POTENTIALS EXCITATION-ENERGIES CONFIGURATION-INTERACTION MOLECULAR CALCULATIONS PROGRAM PACKAGE SIZE-CONSISTENT MODEL APPROXIMATION SPECTRA RADICALS
	The Mechanism of E-H (E = N, O) Bond Activation by a Germanium Corrole Complex: A Combined Experimental and Computational Study 期刊论文 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2015 Fang, Huayi; Jing, Huize; Ge, Haonan; Brothers, Penelope J.; Fu, Xuefeng; Ye, Shengfa 收藏 \| 浏览/下载：6/0 \| 提交时间：2017/12/03 HYDROGEN-ATOM TRANSFER COUPLED ELECTRON-TRANSFER APPROXIMATE COULOMB POTENTIALS DENSITY-FUNCTIONAL THEORY AUXILIARY BASIS-SETS MAIN-GROUP ELEMENTS PORPHYRIN COMPLEXES CORRELATION-ENERGY EXCHANGE REACTIONS TRANSITION-METALS
	Surface calculations with asymptotically long-ranged potentials in the full-potential linearized augmented plane-wave method 期刊论文 PHYSICAL REVIEW B, 2015 Ye, Lin-Hui 收藏 \| 浏览/下载：3/0 \| 提交时间：2017/12/03 DENSITY-FUNCTIONAL THEORY EXCHANGE-CORRELATION POTENTIALS ELECTRONIC-STRUCTURE BAND-STRUCTURE THIN-FILMS EXCITATION-ENERGIES METAL-SURFACES MODEL EIGENVALUES MOLECULES
	Dielectric constant of NiO and LDA plus U 期刊论文 physical review b, 2013 Ye, Lin-Hui; Luo, Ning; Peng, Lian-Mao; Weinert, M.; Freeman, A. J. 收藏 \| 浏览/下载：2/0 \| 提交时间：2015/11/13 DENSITY-FUNCTIONAL THEORY GENERALIZED-GRADIENT-APPROXIMATION EXCHANGE-CORRELATION POTENTIALS ELECTRONIC-STRUCTURE SYSTEMS FIELD POLARIZABILITIES INSULATORS ENERGIES SURFACES
	Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application 期刊论文 journal of chemical physics, 2011 Li, Zhendong; Liu, Wenjian; Zhang, Yong; Suo, Bingbing 收藏 \| 浏览/下载：2/0 \| 提交时间：2015/11/11 EXCHANGE-CORRELATION POTENTIALS HYDROCARBON RADICAL CATIONS TAMM-DANCOFF APPROXIMATION QUASI-RELATIVISTIC THEORY THEORY LINEAR-RESPONSE EXCITATION-ENERGIES MOLECULAR CALCULATIONS COUPLING-CONSTANTS PROGRAM PACKAGE STATES
	Electronic band structure of zirconia and hafnia polymorphs from the GW perspective 期刊论文 physical review b, 2010 Jiang, Hong; Gomez-Abal, Ricardo I.; Rinke, Patrick; Scheffler, Matthias 收藏 \| 浏览/下载：3/0 \| 提交时间：2015/11/16 HFO2 THIN-FILMS HIGH-K DIELECTRICS SPECTROSCOPIC ELLIPSOMETRY CHARACTERIZATION EXCHANGE-CORRELATION POTENTIALS CHEMICAL-VAPOR-DEPOSITION DENSITY-FUNCTIONAL THEORY ENERGY-LOSS SPECTROSCOPY TRANSITION-METAL OXIDES PHOTOELECTRON-SPECTROSCOPY OPTICAL CHARACTERIZATION
	Microwave-assisted synthesis, crystal structures and DFT calculations of two novel silver(I) dimers Ag-2(mu-X)(2)(mu-dppm)(PPh3)(2) (X = Br, I) with butterfly-shaped dinuclear cores 期刊论文 http://dx.doi.org/10.1016/j.molstruc.2009.04.028, 2009 Luo, G. G.; Wu, R. B.; Sun, D.; Chen, J. H.; Zhang, N.; Huang, R. B.; Lin, L. R.; Zheng, L. S.; 黄荣彬收藏 \| 浏览/下载：2/0 \| 提交时间：2013/12/12 DENSITY-FUNCTIONAL THERMOCHEMISTRY MOLECULAR CALCULATIONS CORRELATION-ENERGY COMPLEXES POTENTIALS EXCHANGE ELEMENTS PHOTOLUMINESCENCE PSEUDOPOTENTIALS SYSTEMATICS
	Microwave-assisted synthesis, crystal structures and DFT calculations of two novel silver(I) dimers Ag-2(mu-X)(2)(mu-dppm)(PPh3)(2) (X = Br, I) with butterfly-shaped dinuclear cores 期刊论文 http://dx.doi.org/10.1016/j.molstruc.2009.04.028, 2009 Luo, G. G.; Wu, R. B.; Sun, D.; Chen, J. H.; Zhang, N.; Huang, R. B.; Lin, L. R.; Zheng, L. S.; 郑兰荪收藏 \| 浏览/下载：3/0 \| 提交时间：2013/12/12 DENSITY-FUNCTIONAL THERMOCHEMISTRY MOLECULAR CALCULATIONS CORRELATION-ENERGY COMPLEXES POTENTIALS EXCHANGE ELEMENTS PHOTOLUMINESCENCE PSEUDOPOTENTIALS SYSTEMATICS
	Solvent effect on quadratic hyperpolarizability of 4-(dimethylamino-4 '-stilbazole)tungsten pentacarbonyl: A revisit of mechanism for second-order response 期刊论文 Chemical Physics Letters, 2009, 卷号: 471, 期号: 4-6, 页码: 229-233 Q. H. Li, K. C. Wu, R. J. Sa and Y. Q. Wei 收藏 \| 浏览/下载：23/0 \| 提交时间：2012/11/06 nonlinear-optical properties exchange-correlation potentials correct asymptotic-behavior transition-metal-complexes density-functional theory 1st hyperpolarizabilities chromophores charge approximation conformation
	Theoretical investigation of F-19 NMR chemical shielding of alkaline-earth-metal and alkali-metal fluorides 期刊论文 http://dx.doi.org/10.1021/jp013503f, 2002 Cai, S. H.; Chen, Z.; Wan, H. L.; 万惠霖收藏 \| 浏览/下载：1/0 \| 提交时间：2013/12/12 DENSITY-FUNCTIONAL THERMOCHEMISTRY RELATIVISTIC EFFECTIVE POTENTIALS SPIN-ORBIT OPERATORS AB-INITIO SHIFTS CALCULATIONS CORRELATION-ENERGY EXACT-EXCHANGE ELECTRON-GAS BASIS-SETS DFT-GIAO

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