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界面水诱导的分子筛和仿生物膜表面结构的理论研究 学位论文
: 中国科学院大学(中国科学院上海应用物理研究所), 2018
Authors:  刘星
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界面水  沸石  冰晶生长  仿生自组装膜  分子动力学模拟  
Sharing of Na+ by Three -COO- Groups at Deprotonated Carboxyl-Terminated Self-Assembled Monolayer-Charged Aqueous Interface 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 卷号: 122, 期号: 16, 页码: 9111-9116
Authors:  Liu, X;  Huang, G;  Hu, KK;  Sheng, N;  Tian, CS;  Shen, YR;  Wen, YC;  Shi, GS;  Fang, HP
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Sum-frequency Generation  Space Gaussian Pseudopotentials  Molecular-dynamics Simulation  X-ray-absorption  Hofmeister Series  Water Orientation  Spectroscopy  Ion  Potentials  Binding  
水分子诱导氢终止硅的老化及荧光光谱红移的理论研究 学位论文
: 中国科学院研究生院(上海应用物理研究所), 2017
Authors:  杨金荣
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硅团簇  水分子团簇  偶极相互作用  光诱导老化  氧气氧化反应  
镍基合金中微结构优化材料抗辐照性能的理论研究 学位论文
: 中国科学院大学(中国科学院上海应用物理研究所), 2017
Authors:  张洵
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密度泛函理论  镍基合金  碳原子  碳化物  碳化物-镍界面  抗辐照性能  
Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional Theory 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 卷号: 13, 期号: 7, 页码: 3236-3249
Authors:  Xiong, XG;  Yanai, T
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Electronic-structure Calculations  Quantum-chemistry  Basis-sets  Paw Code  Pseudopotentials  Performance  Potentials  Formalism  Solids  Scheme  
Iced photochemical reduction to synthesize atomically dispersed metals by suppressing nanocrystal growth 期刊论文
NATURE COMMUNICATIONS, 2017, 卷号: 8, 期号: -, 页码: -
Authors:  Wei, HH;  Huang, K;  Wang, D;  Zhang, RY;  Ge, BH;  Ma, JY;  Wen, B;  Zhang, S;  Li, QY;  Lei, M;  Zhang, C;  Irawan, J;  Liu, LM;  Wu, H
View  |  Adobe PDF(1600Kb)  |  Favorite  |  View/Download:160/28  |  Submit date:2018/08/30
Total-energy Calculations  Single-atom Catalysis  Wave Basis-set  Oxidation-state  Co Oxidation  Hydrogen Evolution  Sites  Nanoparticles  Activation  Microscopy  
Au3(μ3-S)(0e) elementary block: new insights into ligated gold clusters with μ3-sulfido motifs 期刊论文
NANOSCALE, 2017, 卷号: 9, 期号: 26, 页码: 8990-8996
Authors:  Xu, WW;  Zeng, XC;  Gao, Y
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Crystal-structure  Theoretical-analysis  Structure Evolution  Complexes  Pseudopotentials  Transformation  Nanomolecules  Luminescence  Nanoclusters  Fullerene  
Ti12Xe: A twelve-coordinated Xe-containing molecule 期刊论文
PHYSICS LETTERS A, 2017, 卷号: 381, 期号: 29, 页码: 2363-2366
Authors:  Miao, JJ;  Xu, WW;  Zhu, BE;  Gao, Y
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Highest Coordination-number  Generalized Gradient Approximation  Transition-elements  Xenon  Pseudopotentials  Chemistry  Noble  Gas  Exchange  Thermochemistry  
Overcoming the crystallization and designability issues in the ultrastable zirconium phosphonate framework system 期刊论文
NATURE COMMUNICATIONS, 2017, 卷号: 8, 页码: -
Authors:  Zheng, T;  Yang, ZX;  Gui, DX;  Liu, ZY;  Wang, XX;  Dai, X;  Liu, ST;  Zhang, LJ;  Gao, Y;  Chen, LH;  Sheng, DP;  Wang, YL;  Juan, DW;  Wang, JQ;  Zhou, RH;  Chai, ZF;  Albrecht-Schmitt, TE;  Wang, S
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The origin of palladium particle size effects in the direct synthesis of H2O2: Is smaller better? 期刊论文
JOURNAL OF CATALYSIS, 2017, 卷号: 349, 页码: 30-40
Authors:  Tian, PF;  Ouyang, L;  Xu, XY;  Ao, C;  Xu, XC;  Si, R;  Shen, XJ;  Lin, M;  Xu, J;  Han, YF
View  |  Adobe PDF(3023Kb)  |  Favorite  |  View/Download:136/36  |  Submit date:2017/12/08
Size Effects  Subnano Clusters  Pd/hap Catalysts  H2o2 Synthesis  Structure-performance Relationship