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科研机构

北京大学 [8]

清华大学 [5]

厦门大学 [2]

上海应用物理研究所 [2]

福建物质结构研究所 [1]

化学研究所 [1]

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期刊论文 [19]

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	Anion Photoelectron Spectroscopy and Theoretical Study of HAuCN and [HAuCN](-): Spin-Orbit Coupling and Low-Lying Excited States 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 卷号: 124, 期号: 23, 页码: 4712-4719 作者: Xiong, XG; Liu, HT 收藏 \| 浏览/下载：21/0 \| 提交时间：2021/09/06 CORRELATED MOLECULAR CALCULATIONS ORDER REGULAR APPROXIMATION NATURAL RESONANCE THEORY GAUSSIAN-BASIS SETS GOLD CHEMISTRY VALENCE INDEXES ELECTRONIC-STRUCTURE STATISTICAL AVERAGE PERTURBATION-THEORY BOND ORDER
	Performance of TD-DFT for Excited States of Open-Shell Transition Metal Compounds 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY A, 2017 Suo, Bingbing; Shen, Kaiyuan; Li, Zhendong; Liu, Wenjian 收藏 \| 浏览/下载：7/0 \| 提交时间：2017/12/03 DENSITY-FUNCTIONAL THEORY MULTIREFERENCE PERTURBATION-THEORY GAUSSIAN-BASIS SETS GENERALIZED-GRADIENT-APPROXIMATION CORRELATED MOLECULAR CALCULATIONS CONFIGURATION-INTERACTION METHOD POTENTIAL-ENERGY SURFACES MODEL-SPACE COEFFICIENTS COUPLED-CLUSTER METHOD ANO BASIS-SETS
	Carbanion Translocations via Intramolecular Proton Transfers: A Quantum Chemical Study 期刊论文 JOURNAL OF ORGANIC CHEMISTRY, 2017 Wang, Yi; Cai, Pei-Jun; Yu, Zhi-Xiang 收藏 \| 浏览/下载：3/0 \| 提交时间：2017/12/03 GAUSSIAN-BASIS SETS TRANSITION-STATE METHOD CORRELATED MOLECULAR CALCULATIONS CATALYZED 3+2 CYCLOADDITION COUPLED ELECTRON-TRANSFER ALPHA-AMINO NITRILES NATURAL ORBITALS GAS-PHASE THEORETICAL-ANALYSIS TAXADIENE SYNTHASE
	Sigmatropic proton shifts: a quantum chemical study 期刊论文 ORGANIC & BIOMOLECULAR CHEMISTRY, 2017 Wang, Yi; Yu, Zhi-Xiang 收藏 \| 浏览/下载：4/0 \| 提交时间：2017/12/03 REIMER-TIEMANN REACTION HETEROATOM DIRECTED PHOTOARYLATION GAUSSIAN-BASIS SETS N-ARYL ENAMINES CORRELATED MOLECULAR CALCULATIONS CATALYZED 3+2 CYCLOADDITION ENOL ETHER FORMATION ALPHA-DIAZO KETONES O-H INSERTION TRANSITION STRUCTURES
	On the gold-ligand covalency in linear [AuX2](-) complexes 期刊论文 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：19/0 \| 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
	SDS: the 'static-dynamic-static' framework for strongly correlated electrons 期刊论文 theoretical chemistry accounts, 2014 Liu, Wenjian; Hoffmann, Mark R. 收藏 \| 浏览/下载：5/0 \| 提交时间：2015/11/10 Strongly correlated electrons Static-dynamic-static Minimal MRCI Multi-state multireference perturbation theory MULTIREFERENCE PERTURBATION-THEORY FULL CONFIGURATION-INTERACTION COUPLED-CLUSTER METHOD SIZE-EXTENSIVE MODIFICATION CONTRACTED CI METHOD MOLECULAR CALCULATIONS EFFECTIVE-HAMILTONIANS WAVE-FUNCTIONS BASIS SETS EXCITATIONS
	First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels 期刊论文 journal of chemical physics, 2014 Li, Zhendong; Suo, Bingbing; Liu, Wenjian 收藏 \| 浏览/下载：3/0 \| 提交时间：2015/11/11 CORRELATED MOLECULAR CALCULATIONS DENSITY-FUNCTIONAL THEORY GAUSSIAN-BASIS SETS ENERGY DERIVATIVES RESPONSE FUNCTIONS WAVE-FUNCTIONS PROGRAM PACKAGE QUASI-ENERGY BDF
	Relativistic theory of nuclear spin-rotation tensor with kinetically balanced rotational London orbitals 期刊论文 journal of chemical physics, 2014 Xiao, Yunlong; Zhang, Yong; Liu, Wenjian 收藏 \| 浏览/下载：3/0 \| 提交时间：2015/11/11 DENSITY-FUNCTIONAL THEORY CORRELATED MOLECULAR CALCULATIONS GAUSSIAN-BASIS SETS HYPERFINE-STRUCTURE EXCITATION-ENERGIES PROGRAM PACKAGE APPROXIMATION CONSTANTS SPECTRUM PARAMETERS
	The Ehrenfest force topology: a physically intuitive approach for analyzing chemical interactions 期刊论文 physical chemistry chemical physics, 2013 Maza, Julio R.; Jenkins, Samantha; Kirk, Steven R.; Anderson, James S. M.; Ayers, Paul W. 收藏 \| 浏览/下载：6/0 \| 提交时间：2015/11/11 CORRELATED MOLECULAR CALCULATIONS DENSITY-FUNCTIONAL THEORY GAUSSIAN-BASIS SETS AB-INITIO METHODS ANO BASIS-SETS QUANTUM TOPOLOGY CHARGE-DISTRIBUTIONS ELECTRONIC-STRUCTURE ENERGY DENSITY WAVE-FUNCTIONS
	Accurate prediction of nuclear magnetic resonance shielding constants: Towards the accuracy of CCSD(T) complete basis set limit 期刊论文 http://dx.doi.org/10.1063/1.4796485, 2013 Sun, Meng; Zhang, Igor Ying; Wu, Anan; Xu, Xin; 吴安安; 徐昕收藏 \| 浏览/下载：7/0 \| 提交时间：2015/07/22 CONSISTENT BASIS-SETS CORRELATED MOLECULAR CALCULATIONS SPIN-ROTATION CONSTANTS COUPLED-CLUSTER SINGLES AB-INITIO CALCULATIONS NMR CHEMICAL-SHIFTS GAUSSIAN-BASIS SETS GAS-PHASE CORRELATION-ENERGY HARTREE-FOCK

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