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Raman Spectroscopic and Theoretical Study of Scandium Fluoride and Oxyfluoride Anions in Molten FLiNaK 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2020, 卷号: 124, 期号: 30, 页码: 6671-6678
Authors:  Wang, CY;  Chen, XT;  Wei, R;  Gong, Y
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DENSITY-FUNCTIONAL THEORY  HIGH-TEMPERATURE NMR  BIS(TRIFLUOROMETHANESULFONYL) IMIDE ANION  IONIC LIQUID  VIBRATIONAL-SPECTRA  RARE-EARTH  MOLECULAR-DYNAMICS  LOCAL-STRUCTURE  BINARY MELTS  BASIS-SET  
Theoretical insight into the degradation of p-nitrophenol by OH radicals synergized with other active oxidants in aqueous solution 期刊论文
JOURNAL OF HAZARDOUS MATERIALS, 2020, 卷号: 389, 页码: -
Authors:  Mei, Q;  Cao, HJ;  Han, DD;  Li, MY;  Yao, SD;  Xie, J;  Zhan, JH;  Zhang, QZ;  Wang, WX;  He, MX
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DENSITY-FUNCTIONAL THEORY  PHOTOCATALYTIC DEGRADATION  THERMODYNAMIC PROPERTIES  AROMATIC CONTAMINANTS  WASTE-WATER  OXIDATION  KINETICS  MECHANISM  HYDROXYL  ENVIRONMENT  
石墨烯优化固体聚合物电解质电解法分离氢同位素的模拟分析 期刊论文
核技术, 2020, 卷号: 43, 期号: 10, 页码: 52-58
Authors:  卫飞;  唐方东;  刘佳煜;  忻智炜;  曾友石;  楚鑫新;  刘卫
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石墨烯  氢同位素分离  密度泛函理论(Density Functional Theory,DFT)  SPE电解法  分离系数  
Weak and strong hydrogen interactions on porous carbon materials in high-temperature systems 期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2019, 卷号: 519, 期号: -, 页码: 173—181
Authors:  Lam, ST;  Dolan, K;  Liu, WG;  Ballinger, R;  Forsberg, C
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DENSITY-FUNCTIONAL THEORY  DISSOCIATIVE ADSORPTION  GRAPHITE  DESORPTION  ARMCHAIR  STORAGE  EDGES  H-2  
Infrared Spectroscopic and Theoretical Studies of the 3d Transition Metal Oxyfluoride Molecules 期刊论文
INORGANIC CHEMISTRY, 2019, 卷号: 58, 期号: 15, 页码: 9796-9810
Authors:  Wei, R;  Fang, ZT;  Vasiliu, M;  Dixon, DA;  Andrews, L;  Gong, Y
View  |  Adobe PDF(2531Kb)  |  Favorite  |  View/Download:31/6  |  Submit date: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  
Intrinsic composition and electronic effects of multicomponent platinum nanocatalysts with high activity and selectivity for ethanol oxidation reaction 期刊论文
JOURNAL OF MATERIALS CHEMISTRY A, 2018, 卷号: 6, 期号: 24, 页码: 11270-11280
Authors:  Dai, LX;  Wang, XY;  Yang, SS;  Zhang, T;  Ren, PJ;  Ye, JY;  Nan, B;  Wen, XD;  Zhou, ZY;  Si, R;  Yan, CH;  Zhang, YW
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DENSITY-FUNCTIONAL THEORY  TOTAL-ENERGY CALCULATIONS  WAVE BASIS-SET  FUEL-CELLS  TRANSITION-METALS  PLANE-WAVE  OXIDIZING ETHANOL  OXYGEN REDUCTION  C-C  ELECTROCATALYSTS  
Insights into diverse performance for the electroanalysis of Pb(II) on Fe2O3 nanorods and hollow nanocubes: Toward analysis of adsorption sites 期刊论文
ELECTROCHIMICA ACTA, 2018, 卷号: 288, 期号: -, 页码: 42-51
Authors:  Li, SS;  Zhou, WY;  Jiang, M;  Li, LN;  Sun, YF;  Guo, Z;  Liu, JH;  Huang, XJ
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HEAVY-METAL IONS  SIMULTANEOUS ELECTROCHEMICAL DETECTION  ENCAPSULATED MAGNETIC NANOPARTICLES  ANODIC-STRIPPING VOLTAMMETRY  LITHIUM STORAGE PROPERTIES  DENSITY-FUNCTIONAL THEORY  GLASSY-CARBON ELECTRODE  WASTE-WATER  IRON-OXIDE  ALPHA-FE2O3 NANOSTRUCTURES  
Infrared Spectra of the SO2F2- Anion in Solid Argon and Neon 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 卷号: 122, 期号: 38, 页码: 7723-7729
Authors:  Wei, R;  Chen, XT;  Gong, Y
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DENSITY-FUNCTIONAL THEORY  ION-MOLECULE REACTIONS  MATRIX-ISOLATION  THEORETICAL INVESTIGATIONS  VIBRATIONAL FREQUENCIES  POLYFLUORIDE ANIONS  SULFUR-FLUORIDE  RARE-GASES  COMPLEXES  THERMOCHEMISTRY  
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
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DENSITY-FUNCTIONAL THEORY  AB-INITIO  THEORETICAL INVESTIGATIONS  SOLID HYDROGEN  BASIS-SETS  AL  COMPLEXES  FREQUENCIES  MOLECULES  GA  
Pt Single Atoms Embedded in the Surface of Ni Nanocrystals as Highly Active Catalysts for Selective Hydrogenation of Nitro Compounds 期刊论文
NANO LETTERS, 2018, 卷号: 18, 期号: 6, 页码: 3785-3791
Authors:  Peng, YH;  Geng, ZG;  Zhao, ST;  Wang, LB;  Li, HL;  Wang, X;  Zheng, XS;  Zhu, JF;  Li, ZY;  Si, R;  Zeng, J
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Density-functional Theory  Metal-organic Frameworks  Chemoselective Hydrogenation  Platinum Nanoparticles  Au-25 Nanoclusters  Co2 Hydrogenation  Pd  Nitrobenzene  Carbon  Hydroformylation