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Structure of aqueous sodium acetate solutions by X-Ray scattering and density functional theory 期刊论文
PURE AND APPLIED CHEMISTRY, 2020, 卷号: 92, 期号: 10, 页码: 1627-1641
Authors:  Wang, GG;  Zhou, YQ;  Lin, H;  Jing, ZF;  Liu, HY;  Zhu, FY
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RADIAL-DISTRIBUTION FUNCTIONS  ALKALI-METAL IONS  MOLECULAR-DYNAMICS  BASIS-SETS  HYDRATION  DIFFRACTION  WATER  CARBOXYLATE  STABILITY  ANION  
Probing the Hydrogen Bonding in Microsolvated Clusters of Au-1,2(-)(Solv)(n) (Solv = C2H5OH, n-C3H7OH; n=1-3 for Au-; n=1 for Au-2(-)) 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 卷号: 124, 期号: 27, 页码: 5590-5598
Authors:  Wang, YT;  Han, CC;  Fei, ZJ;  Dong, CW;  Liu, HT
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QUADRATIC CONFIGURATION-INTERACTION  GENERALIZED GRADIENT APPROXIMATION  VAPOR-PHASE HYDROCHLORINATION  CATALYTIC-ACTIVITY  CO OXIDATION  PHOTOELECTRON-SPECTROSCOPY  DENSITY FUNCTIONALS  AEROBIC OXIDATION  CARBON-DIOXIDE  BASIS-SETS  
End-On Cyanogen Complexes of Iridium, Palladium, and Platinum 期刊论文
INORGANIC CHEMISTRY, 2020, 卷号: 59, 期号: 9, 页码: 6489-6495
Authors:  Chen, XT;  Xiong, ZX;  Andrews, L;  Gong, Y
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MATRIX INFRARED-SPECTRA  ANION PHOTOELECTRON-SPECTROSCOPY  DENSITY-FUNCTIONAL CALCULATIONS  LASER-ABLATED PLATINUM  THEORETICAL INVESTIGATIONS  COORDINATION CHEMISTRY  HYDROGEN-CYANIDE  BASIS-SETS  ATOMS  NICKEL  
Complexation of Ln(3+) with Pyridine-2,6-dicarboxamide: Formation of the 1:2 Complexes in Solution and Gas Phase 期刊论文
INORGANIC CHEMISTRY, 2020, 卷号: 59, 期号: 19, 页码: 14486-14492
Authors:  Chen, XT;  Xiong, ZX;  Gong, Y
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MOLECULAR-ORBITAL METHODS  CHARGED METAL-IONS  PHOTOPHYSICAL PROPERTIES  LANTHANIDE COMPLEXES  MASS-SPECTROMETRY  CRYSTAL-STRUCTURE  BASIS-SETS  COORDINATION  EXTRACTION  CHEMISTRY  
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
Authors:  Xiong, XG;  Liu, HT
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CORRELATED MOLECULAR CALCULATIONS  ORDER REGULAR APPROXIMATION  NATURAL RESONANCE THEORY  GAUSSIAN-BASIS SETS  GOLD CHEMISTRY  VALENCE INDEXES  ELECTRONIC-STRUCTURE  STATISTICAL AVERAGE  PERTURBATION-THEORY  BOND ORDER  
Tetrapositive Hafnium-Diamide Complexes in the Gas Phase: Formation, Structure and Reaction 期刊论文
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 2019, 卷号: 30, 期号: 12, 页码: 2623-2631
Authors:  Chen, XT;  Gong, Y
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MOLECULAR-ORBITAL METHODS  MULTIPLY-CHARGED IONS  METAL TRICATIONS  BASIS-SETS  COORDINATION  CHEMISTRY  DISSOCIATION  STABILITY  ZIRCONIUM  ELEMENTS  
Theoretical evaluation of microscopic structural and macroscopic thermo-physical properties of molten AF-ThF4 systems (A = Li+, Na+ and K+) 期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2019, 卷号: 277, 期号: -, 页码: 409—417
Authors:  Guo, XJ;  Qian, HL;  Dai, JX;  Liu, WH;  Hu, JT;  Shen, RF;  Wang, JQ
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MOLECULAR-DYNAMICS SIMULATION  CHARGE DECOMPOSITION ANALYSIS  SALT REACTOR  1ST-PRINCIPLES DESCRIPTION  LIQUID BEF2  BASIS-SETS  MIXTURES  THORIUM  SCHEME  
Formation of Cerium and Neodymium Isocyanides in the Reactions of Cyanogen with Ce and Nd Atoms in Argon Matrices 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2019, 卷号: 123, 期号: 38, 页码: 8208-8219
Authors:  Fang, ZT;  Vasiliu, M;  Chen, XT;  Gong, Y;  Andrews, L;  Dixon, DA
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ORDER REGULAR APPROXIMATION  ABLATED U ATOMS  INFRARED-SPECTRA  TRIPLE EXCITATIONS  BASIS-SETS  CHEMISTRY  CYANIDE  THORIUM  COORDINATION  U(NC)(2)  
Side-On Sulfur Monoxide Complexes of Tantalum, Niobium, and Vanadium Oxyfluorides 期刊论文
INORGANIC CHEMISTRY, 2019, 卷号: 58, 期号: 6, 页码: 3807—3814
Authors:  Wei, R;  Chen, XT;  Gong, Y
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GAUSSIAN-BASIS SETS  INFRARED-SPECTRA  THEORETICAL INVESTIGATIONS  MOLECULAR CALCULATIONS  ATOM REACTIONS  TRIPLE BONDS  METAL ATOM  COORDINATION  ACTIVATION  TITANIUM  
Bidentate Sulfur Dioxide Complexes of Scandium, Yttrium, and Lanthanum Difluorides 期刊论文
INORGANIC CHEMISTRY, 2019, 卷号: 58, 期号: 8, 页码: 5281—5288
Authors:  Wei, R;  Chen, XT;  Gong, Y
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GAUSSIAN-BASIS SETS  INFRARED-SPECTRA  THEORETICAL INVESTIGATIONS  MOLECULAR CALCULATIONS  REVERSIBLE BINDING  OXYGEN DIFLUORIDE  ATOMS  SO2  SINGLE  PLANAR