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Water-Mediated Spontaneously Dynamic Oxygen Migration on Graphene Oxide with Structural Adaptivity for Biomolecule Adsorption* 期刊论文
CHINESE PHYSICS LETTERS, 2020, 卷号: 37, 期号: 6, 页码: -
Authors:  Tu, YS;  Zhao, L;  Sun, JJ;  Wu, YY;  Zhou, XJ;  Chen, L;  Lei, XL;  Fang, HP;  Shi, GS
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COVALENT CHEMISTRY  DEVICES  SERIES  BOND  
Migration behavior of tellurium in bcc iron against typical alloying elements: A first-principles study 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2020, 卷号: 181, 页码: -
Authors:  Zhang, ZD;  Ren, CL;  Tan, ML;  Yang, YQ;  Yin, YR;  Wang, CY;  Han, H;  Huai, P
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INITIO MOLECULAR-DYNAMICS  SOLVENT SELF-DIFFUSION  AB-INITIO  ALPHA-IRON  FE  VACANCIES  NICKEL  ENERGY  DIFFUSIVITIES  TRANSITION  
Single-atom Rh/N-doped carbon electrocatalyst for formic acid oxidation 期刊论文
NATURE NANOTECHNOLOGY, 2020, 卷号: 15, 期号: 5, 页码: 390-+
Authors:  Xiong, Y;  Dong, JC;  Huang, ZQ;  Xin, PY;  Chen, WX;  Wang, Y;  Li, Z;  Jin, Z;  Xing, W;  Zhuang, ZB;  Ye, JY;  Wei, X;  Cao, R;  Gu, L;  Sun, SG;  Zhuang, L;  Chen, XQ;  Yang, H;  Chen, C;  Peng, Q;  Chang, CR;  Wang, DS;  Li, YD
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INITIO MOLECULAR-DYNAMICS  OXYGEN REDUCTION  PALLADIUM NANOSHEETS  CATALYSTS  IDENTIFICATION  TRANSITION  GRAPHENE  ELECTROOXIDATION  DECOMPOSITION  CONVERSION  
Selectivity mechanism of magnesium and calcium in cation-binding pocket structures of phosphotyrosine 期刊论文
PHYSICAL REVIEW E, 2020, 卷号: 101, 期号: 2, 页码: -
Authors:  Tu, YS;  Liu, HD;  Shi, GS;  Zhang, FM;  Su, T;  Wu, YY;  Sun, JJ;  Zhang, L;  Zhang, SL;  Fang, HP
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METAL-IONS  CRYSTAL-STRUCTURES  PI INTERACTIONS  DENSITY  ACTIVATION  WATER  
Organometallic-Based Hybrid Perovskite Piezoelectrics with a Narrow Band Gap 期刊论文
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2020, 卷号: 142, 期号: 41, 页码: 17787-17794
Authors:  Zhang, ZX;  Zhang, HY;  Zhang, W;  Chen, XG;  Wang, H;  Xiong, RG
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INITIO MOLECULAR-DYNAMICS  TOTAL-ENERGY CALCULATIONS  DIELECTRIC-PROPERTIES  TEMPERATURE  TRANSITION  SALT  
DNA-Guided Room-Temperature Synthesis of Single-Crystalline Gold Nanostructures on Graphdiyne Substrates 期刊论文
ACS CENTRAL SCIENCE, 2020, 卷号: 6, 期号: 5, 页码: 779-786
Authors:  Chen, XL;  He, F;  Fang, WN;  Shen, JL;  Liu, XG;  Xue, YR;  Liu, HB;  Li, J;  Wang, LH;  Li, YL;  Fan, CH
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INITIO MOLECULAR-DYNAMICS  TOTAL-ENERGY CALCULATIONS  BIOLOGICAL SYNTHESIS  OPTICAL-PROPERTIES  NANOWIRES  GRAPHENE  SURFACE  IDENTIFICATION  TRANSITION  ADSORPTION  
Ceria-supported ruthenium clusters transforming from isolated single atoms for hydrogen production via decomposition of ammonia 期刊论文
APPLIED CATALYSIS B-ENVIRONMENTAL, 2020, 卷号: 268, 页码: -
Authors:  Hu, XC;  Fu, XP;  Wang, WW;  Wang, X;  Wu, K;  Si, R;  Ma, C;  Jia, CJ;  Yan, CH
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INITIO MOLECULAR-DYNAMICS  COX-FREE HYDROGEN  SELECTIVE SYNTHESIS  GOLD NANOPARTICLES  NH3 DECOMPOSITION  STABLE CATALYSTS  CARBON NANOTUBES  RU NANOPARTICLES  OXIDE CLUSTER  METAL  
In situ formation of mononuclear complexes by reaction-induced atomic dispersion of supported noble metal nanoparticles 期刊论文
NATURE COMMUNICATIONS, 2019, 卷号: 10, 页码: -
Authors:  Feng, SQ;  Song, XE;  Liu, Y;  Lin, XS;  Yan, L;  Liu, SY;  Dong, WR;  Yang, XM;  Jiang, Z;  Ding, YJ
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INITIO MOLECULAR-DYNAMICS  TOTAL-ENERGY CALCULATIONS  HETEROGENEOUS CATALYSIS  ACTIVE-SITES  GOLD  CARBONYLATION  REDISPERSION  CHEMISTRY  METHANOL  RHODIUM  
Construction of Active Site in a Sintered Copper-Ceria Nanorod Catalyst 期刊论文
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2019, 卷号: 141, 期号: 44, 页码: 17548-17557
Authors:  Yu, WZ;  Wang, WW;  Li, SQ;  Fu, XP;  Wang, X;  Wu, K;  Si, R;  Ma, C;  Jia, CJ;  Yan, CH
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INITIO MOLECULAR-DYNAMICS  GAS SHIFT REACTION  CO OXIDATION  CARBON-MONOXIDE  GOLD NANOPARTICLES  CUO-CEO2 CATALYSTS  CRYSTAL PLANE  OXIDE CLUSTER  TRANSITION  ADSORPTION  
Concentration-dependent structure of mixed NH4Cl and (NH4)(2)SO4 aqueous solutions from the X-ray diffraction, Raman spectroscopy and molecular dynamics simulations 期刊论文
JOURNAL OF MOLECULAR STRUCTURE, 2019, 卷号: 1185, 期号: -, 页码: 469—477
Authors:  Wang, JH;  Lin, H;  Li, F;  Li, SY;  An, SS;  Yuan, JS
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AB-INITIO  WATER-STRUCTURE  HYDRATION  AMMONIUM  HYDROGEN  ION  SCATTERING  K+  TEMPERATURE  SOLVATION