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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  
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
Adobe PDF(1668Kb)  |  Favorite  |  View/Download：26/3  |  Submit date：2019/12/30
GAUSSIAN-BASIS SETS  INFRARED-SPECTRA  THEORETICAL INVESTIGATIONS  MOLECULAR CALCULATIONS  ATOM REACTIONS  TRIPLE BONDS  METAL ATOM  COORDINATION  ACTIVATION  TITANIUM  
Optimizing reaction paths for methanol synthesis from CO2 hydrogenation via metal-ligand cooperativity 期刊论文
NATURE COMMUNICATIONS, 2019, 卷号: 10, 期号: -, 页码: —
Authors:  Chen, YZ;  Li, HL;  Zhao, WH;  Zhang, WB;  Li, JW;  Li, W;  Zheng, XS;  Yan, WS;  Zhang, WH;  Zhu, JF;  Si, R;  Zeng, J
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CARBON-DIOXIDE  STRUCTURE SENSITIVITY  ORGANIC FRAMEWORKS  BASIS-SETS  CONVERSION  CATALYSTS  OXIDE  CU  CAPTURE  COPPER  
End-On Oxygen-Bound Sulfur Monoxide Complex of Titanium Oxyfluoride 期刊论文
INORGANIC CHEMISTRY, 2019, 卷号: 58, 期号: 17, 页码: 11801-11806
Authors:  Wei, R;  Chen, XT;  Gong, Y
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GAUSSIAN-BASIS SETS  MOLECULAR CALCULATIONS  MATRIX PREPARATION  CORRELATION-ENERGY  INFRARED-SPECTRA  COORDINATION  SINGLE  ATOMS  SO2  THERMOCHEMISTRY  
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
Adobe PDF(2195Kb)  |  Favorite  |  View/Download：32/5  |  Submit date：2019/12/30
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)  
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  
Anion photoelectron spectroscopy and chemical bonding of ThO2- and ThO3- 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2018, 卷号: 148, 期号: 24, 页码: -
Authors:  Li, YL;  Zou, JH;  Xiong, XG;  Xie, H;  Tang, ZC;  Ge, M;  Zhao, YF;  Liu, HT
Adobe PDF(1743Kb)  |  Favorite  |  View/Download：20/2  |  Submit date：2019/12/17
2-ELECTRON VALENCE INDEXES  ELECTRONIC-STRUCTURE  INFRARED-SPECTRA  ROTATIONAL ANALYSIS  ACTINIDE COMPLEXES  URANIUM-OXIDES  BAND SYSTEMS  BASIS-SETS  MATRIX  UO2  
Infrared Spectroscopic and Theoretical Studies of Group 3 Metal Isocyanide Molecules 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 卷号: 122, 期号: 35, 页码: 7099-7106
Authors:  Chen, XT;  Li, QNA;  Andrews, L;  Gong, Y
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DENSITY-FUNCTIONAL CALCULATIONS  PURE ROTATIONAL SPECTRUM  GAUSSIAN-BASIS SETS  DFT CALCULATIONS  SOLID ARGON  MATRIX PREPARATION  TRANSITION-METALS  WAVE-FUNCTIONS  MH4-M  ATOMS  
Reactions of Laser-Ablated Aluminum Atoms with Cyanogen: Matrix Infrared Spectra and Electronic Structure Calculations for Aluminum Isocyanides Al(NC)(1,2,3) and Their Novel Dimers 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 卷号: 122, 期号: 24, 页码: 5342-5353
Authors:  Andrews, L;  Cho, HG;  Gong, Y
Adobe PDF(8273Kb)  |  Favorite  |  View/Download：21/0  |  Submit date：2019/12/17
DENSITY-FUNCTIONAL THEORY  AB-INITIO  THEORETICAL INVESTIGATIONS  SOLID HYDROGEN  BASIS-SETS  AL  COMPLEXES  FREQUENCIES  MOLECULES  GA