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	Ab initio studies of electron correlation effects in magnetic dipolar hyperfine interaction of Cs 期刊论文 OAI收割 Journal of Physics B: Atomic, Molecular and Optical Physics, 2019, 卷号: 52, 期号: 5 作者: Shi,Ting-Yun; Lou,Bing-Qiong; Tang,Yong-Bo \| 收藏 \| 浏览/下载：71/0 \| 提交时间：2019/06/24 electron correlation effect magic dipole hyperfine constants many-body perturbation theory relativistic coupled-cluster method
	Infrared Spectroscopic and Theoretical Studies of the 3d Transition Metal Oxyfluoride Molecules 期刊论文 OAI收割 INORGANIC CHEMISTRY, 2019, 卷号: 58, 期号: 15, 页码: 9796-9810 作者: Wei, R; Fang, ZT; Vasiliu, M; Dixon, DA; Andrews, L \| 收藏 \| 浏览/下载：56/0 \| 提交时间：2020/10/16 DENSITY-FUNCTIONAL CALCULATIONS 2ND-ORDER PERTURBATION-THEORY COUPLED-CLUSTER THEORY MATRIX-ISOLATION OXYGEN DIFLUORIDE BENCHMARK CALCULATIONS ELECTRONIC-STRUCTURE VIBRATIONAL-SPECTRA TRIPLE EXCITATIONS CORRELATION-ENERGY
	Infrared Spectroscopic and Theoretical Studies on the OMF2 and OMF (M = Cr, Mo, W) Molecules in Solid Argon 期刊论文 OAI收割 JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 卷号: 121, 期号: 40, 页码: 7603-7612 作者: Wei, R; Li, QN; Gong, Y; Andrews, L; Fang, ZT \| 收藏 \| 浏览/下载：48/0 \| 提交时间：2018/08/30 Coupled-cluster Theory Chromyl Fluoride Matrix-isolation Oxide Tetrafluoride Triple Excitations Oxygen Difluoride Quantum-chemistry Oxidation-state Wave-functions Atoms
	On the gold-ligand covalency in linear [AuX2](-) complexes 期刊论文 OAI收割 DALTON TRANSACTIONS, 2015, 卷号: 44, 期号: 12, 页码: 5535—5546 作者: Xiong, XG; Wang, YL; Xu, CQ; Qiu, YH; Wang, LS 收藏 \| 浏览/下载：36/0 \| 提交时间：2015/12/09 CORRELATED MOLECULAR CALCULATIONS COUPLED-CLUSTER CALCULATIONS ORDER REGULAR APPROXIMATION NATURAL RESONANCE THEORY CONSISTENT BASIS-SETS CONVERGENT BASIS-SETS GAUSSIAN-BASIS SETS THEORETICAL CHEMISTRY ELECTRONIC-STRUCTURE SUPERHEAVY ELEMENTS
	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：63/0 \| 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
	pi-pi INTERACTION IN BENZENE DIMER STUDIED USING DENSITY FUNCTIONAL THEORY AUGMENTED WITH AN EMPIRICAL DISPERSION TERM 期刊论文 OAI收割 Journal of Theoretical & Computational Chemistry, 2010, 卷号: 9, 页码: 109-123 C. Feng, C. S. Lin, X. H. Zhang and R. Q. Zhang 收藏 \| 浏览/下载：59/0 \| 提交时间：2012/11/02 pi-pi interaction density functional theory (DFT) dispersion force benzene dimer van-der-waals potential-energy surface aromatic-aromatic interactions stacking interactions ccsd(t) calculations molecular clusters coupled-cluster systems complexes model
	Study of syntheses and specific rotations of (S)-3-phenylhexan-3-ol and its derivatives 期刊论文 OAI收割 TETRAHEDRON-ASYMMETRY, 2008, 卷号: 19, 期号: 7, 页码: 808-815 作者: Liao, Tou-Gen; Ren, Jie; Fan, Hua-Fang; Xie, Ming-Jin; Zhu, Hua-Jie \| 收藏 \| 浏览/下载：31/0 \| 提交时间：2011/11/24 Density-functional Theory Ab-initio Calculation Electronic Circular-dichroism Coupled-cluster Calculations Molecular Optical Rotations Absolute-configuration Chiral Molecules Hartree-fock Esters Stereochemistry
	Local configuration interaction single excitation approach: Application to singlet and triplet excited states structure for conjugated chains 期刊论文 OAI收割 SYNTHETIC METALS, 2008, 卷号: 158, 期号: 8-9, 页码: 330 Li, QX; Li, QK; Shuai, ZG 收藏 \| 浏览/下载：34/0 \| 提交时间：2013/09/18 COUPLED-CLUSTER THEORY SYMMETRY-ADAPTED-CLUSTER WAVE-FUNCTION ELECTRON CORRELATION ORBITAL THEORY OPEN-SHELL LARGE MOLECULES EXPANSION POLYMERS DENSITY