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The synergic effects at the molecular level in CoS2 for selective hydrogenation of nitroarenes 期刊论文
GREEN CHEMISTRY, 2018, 卷号: 20, 期号: 3, 页码: 671-679
Authors:  Wei, ZZ;  Mao, SJ;  Sun, FF;  Wang, J;  Mei, BB;  Chen, YQ;  Li, HR;  Wang, Y
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Total-energy Calculations  Aromatic Nitro-compounds  One-pot Synthesis  Wave Basis-set  Chemoselective Hydrogenation  Functionalized Nitroarenes  Gold Catalysts  Substituted Nitroaromatics  Nanocomposite Catalyst  Reduction Reactions  
Three-component fermions with surface Fermi arcs in tungsten carbide 期刊论文
NATURE PHYSICS, 2018, 卷号: 14, 期号: 4, 页码: 349-+
Authors:  Ma, JZ;  He, JB;  Xu, YF;  Lv, BQ;  Chen, D;  Zhu, WL;  Zhang, S;  Kong, LY;  Gao, X;  Rong, LY;  Huang, YB;  Richard, P;  Xi, CY;  Choi, ES;  Shao, Y;  Wang, YL;  Gao, HJ;  Dai, X;  Fang, C;  Weng, HM;  Chen, GF;  Qian, T;  Ding, H
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Total-energy Calculations  Wave Basis-set  Dirac Semimetals  Weyl  States  Taas  
Carboxylic Acid Group-Induced Oxygen Vacancy Migration on an Anatase (101) Surface 期刊论文
LANGMUIR, 2018, 卷号: 34, 期号: 1, 页码: 546-552
Authors:  Li, YD;  Gao, Y
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Sensitized Solar-cells  Total-energy Calculations  Augmented-wave Method  Tio2 Surface  Formic-acid  Basis-set  Efficiency  Density  Adsorption  Defects  
Improved thermoelectric performance of solid solution Cu4Sn7.5S16 through isoelectronic substitution of Se for S 期刊论文
SCIENTIFIC REPORTS, 2018, 卷号: 8, 页码: -
Authors:  Cui, JL;  He, TT;  Han, ZK;  Liu, XL;  Du, ZL
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Total-energy Calculations  Wave Basis-set  Thermal-conductivity  Crystal-structure  Efficiency  Cu2sns3  Defects  
Adsorbate-Induced Modification of the Confining Barriers in a Quantum Box Array 期刊论文
ACS NANO, 2018, 卷号: 12, 期号: 1, 页码: 768-778
Authors:  Nowakowska, S;  Mazzola, F;  Alberti, MN;  Song, F;  Voigt, T;  Nowakowski, J;  Wackerlin, A;  Wackerlin, C;  Wiss, J;  Schweizer, WB;  Broszio, M;  Polley, C;  Leandersson, M;  Fatayer, S;  Ivas, T;  Baljozovic, M;  Mousavi, SF;  Ahsan, A;  Nijs, T;  Popova, O;  Zhang, J;  Muntwiler, M;  Thilgen, C;  Stohr, M;  Pasti, IA;  Skorodumova, NV;  Diederich, F;  Wells, J;  Jung, TA
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Initio Molecular-dynamics  Total-energy Calculations  Augmented-wave Method  Surface-states  Temperature-dependence  Nanoporous Network  Electronic States  Chiral Networks  Hydrogen-bonds  Metal-surfaces  
Isolated Single-Atom Pd Sites in Intermetallic Nanostructures: High Catalytic Selectivity for Semihydrogenation of Alkynes 期刊论文
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 139, 期号: 21, 页码: 7294-7301
Authors:  Feng, QC;  Zhao, S;  Wang, Y;  Dong, JC;  Chen, WX;  He, DS;  Wang, DS;  Yang, J;  Zhu, YM;  Zhu, HL;  Gu, L;  Li, Z;  Liu, YX;  Yu, R;  Li, J;  Li, YD
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Absorption Fine-structure  Atomically Dispersed Palladium  Liquid-phase Hydrogenation  Total-energy Calculations  Wave Basis-set  Structure Spectroscopy  Co Oxidation  Structure Standards  Surface Dynamics  Part Ii  
Pressure-induced structural transformations and polymerization in ThC2 期刊论文
SCIENTIFIC REPORTS, 2017, 卷号: 7, 页码: -
Authors:  Guo, YL;  Yu, C;  Lin, J;  Wang, CY;  Ren, CL;  Sun, BX;  Huai, P;  Xie, RB;  Ke, XZ;  Zhu, ZY;  Xu, HJ
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First-principles study of fission product stability and clustering in ThO2 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 137, 期号: -, 页码: 186-194
Authors:  Shao, K;  Han, H;  Zhang, W;  Wang, H;  Wang, CY;  Guo, YL;  Ren, CL;  Huai, P
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Generalized Gradient Approximation  Initio Molecular-dynamics  Total-energy Calculations  Wave Basis-set  Ab-initio  Uranium-dioxide  Oxide Fuels  Uo2  Diffusion  Metals  
First-principles study of noble gas stability in ThO2 期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2017, 卷号: 490, 期号: -, 页码: 181-187
Authors:  Shao, K;  Han, H;  Zhang, W;  Wang, H;  Wang, CY;  Guo, YL;  Ren, CL;  Huai, P
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Generalized Gradient Approximation  Initio Molecular-dynamics  Total-energy Calculations  Wave Basis-set  Fission-products  Inert Matrix  Uo2  Behavior  Uranium  Helium  
Electronic structure of SrSn2As2 near the topological critical point 期刊论文
SCIENTIFIC REPORTS, 2017, 卷号: 7, 期号: -, 页码: -
Authors:  Rong, LY;  Ma, JZ;  Nie, SM;  Lin, ZP;  Li, ZL;  Fu, BB;  Kong, LY;  Zhang, XZ;  Huang, YB;  Weng, HM;  Qian, T;  Ding, H;  Tai, RZ
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Total-energy Calculations  Single Dirac Cone  Wave Basis-set  Phase-transition  Insulator  Surface  Discovery  Semimetal