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Electronic structure evolution at DBBA/Au(111) interface W/O Bismuth insertion layer 期刊论文
SYNTHETIC METALS, 2019, 卷号: 251, 期号: -, 页码: 24—29
Authors:  Tian, QW;  He, BC;  Zhao, Y;  Wang, ST;  Xiao, JT;  Song, F;  Wang, Y;  Lu, YH;  Xie, HP;  Huang, H;  Gao, YL
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INITIO MOLECULAR-DYNAMICS  BOTTOM-UP FABRICATION  GRAPHENE NANORIBBONS  
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
View  |  Adobe PDF(11474Kb)  |  Favorite  |  View/Download:59/14  |  Submit date:2018/09/06
Initio Molecular-dynamics  Total-energy Calculations  Augmented-wave Method  Surface-states  Temperature-dependence  Nanoporous Network  Electronic States  Chiral Networks  Hydrogen-bonds  Metal-surfaces  
Chemically activating MoS2 via spontaneous atomic palladium interfacial doping towards efficient hydrogen evolution 期刊论文
NATURE COMMUNICATIONS, 2018, 卷号: 9, 页码: -
Authors:  Luo, ZY;  Ouyang, YX;  Zhang, H;  Xiao, ML;  Ge, JJ;  Jiang, Z;  Wang, JL;  Tang, DM;  Cao, XZ;  Liu, CP;  Xing, W
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Initio Molecular-dynamics  Generalized Gradient Approximation  Active Edge Sites  Molybdenum-disulfide  Sulfur Vacancies  Liquid-metals  Nanosheets  Monolayer  Catalyst  Phase  
Bifunctional Nitrogen and Cobalt Codoped Hollow Carbon for Electrochemical Syngas Production 期刊论文
ADVANCED SCIENCE, 2018, 卷号: 5, 期号: 7, 页码: -
Authors:  Song, XK;  Zhang, H;  Yang, YQ;  Zhang, B;  Zuo, M;  Cao, X;  Sun, JH;  Lin, C;  Li, XP;  Jiang, Z
View  |  Adobe PDF(2109Kb)  |  Favorite  |  View/Download:2/0  |  Submit date:2019/12/17
METAL-ORGANIC FRAMEWORKS  OXYGEN REDUCTION REACTION  BRILLOUIN-ZONE INTEGRATIONS  INITIO MOLECULAR-DYNAMICS  EFFICIENT ELECTROREDUCTION  CO2 REDUCTION  ACTIVE-SITES  CATALYSTS  GRAPHENE  ELECTROCATALYSTS  
Composition- and temperature-dependent liquid structures in Al-Cu alloys: an ab initio molecular dynamics and x-ray diffraction study 期刊论文
JOURNAL OF PHYSICS-CONDENSED MATTER, 2017, 卷号: 29, 期号: 3, 页码: -
Authors:  Xiong, LH;  Wang, XD;  Cao, QP;  Zhang, DX;  Xie, HL;  Xiao, TQ;  Jiang, JZ
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Non-arrhenius Diffusivity  Al-cu Binary Alloys  Structural Evolution  Ab Initio Molecular Dynamics Simulation  X-ray Diffraction  
High performance platinum single atom electrocatalyst for oxygen reduction reaction 期刊论文
NATURE COMMUNICATIONS, 2017, 卷号: 8, 期号: -, 页码: -
Authors:  Liu, J;  Jiao, MG;  Lu, LL;  Barkholtz, HM;  Li, YP;  Wang, Y;  Jiang, LH;  Wu, ZJ;  Liu, DJ;  Zhuang, L;  Ma, C;  Zeng, J;  Zhang, BS;  Su, DS;  Song, P;  Xing, W;  Xu, WL;  Wang, Y;  Jiang, Z;  Sun, GQ
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Initio Molecular-dynamics  Total-energy Calculations  Nitrogen-doped Carbon  Wave Basis-set  Co Oxidation  Alloy Electrocatalysts  Ethylene Hydrogenation  Fuel-cells  Catalysts  Graphene  
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  
S-shaped velocity deformation induced by ionic hydration in aqueous salt solution flow 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 卷号: 19, 期号: 44, 页码: 30055-30062
Authors:  Fan, W;  Chen, JG;  Lei, XL;  Fang, HP
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Molecular-dynamics Simulation  Frequency Raman-scattering  Initio Qm/mm Dynamics  Liquid Water  Electrolyte-solutions  Dielectric-relaxation  Nacl Solutions  Solvation  Mobility  Chloride  
Temperature-dependent structure evolution in liquid gallium 期刊论文
ACTA MATERIALIA, 2017, 卷号: 128, 页码: 304-312
Authors:  Xiong, LH;  Wang, XD;  Yu, Q;  Zhang, H;  Zhang, F;  Sun, Y;  Cao, QP;  Xie, HL;  Xiao, TQ;  Zhang, DX;  Wang, CZ;  Ho, KM;  Ren, Y;  Jiang, JZ
View  |  Adobe PDF(3766Kb)  |  Favorite  |  View/Download:47/18  |  Submit date:2017/12/08
Structural Evolution  Liquid Gallium  Thermodynamical Properties  X-ray Diffraction  Ab Initio Molecular Dynamics