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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  
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  
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  
Probing Chemical Bonding and Electronic Structures in ThO- by Anion Photoelectron Imaging and Theoretical Calculations 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 卷号: 121, 期号: 10, 页码: 2108-2113
Authors:  Li, YL;  Zou, JH;  Xiong, XG;  Su, J;  Xie, H;  Fei, ZJ;  Tang, ZC;  Liu, HT
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Design of High-Performance Pd-Based Alloy Nanocatalysts for Direct Synthesis of H2O2 期刊论文
ACS CATALYSIS, 2017, 卷号: 7, 期号: 3, 页码: 2164-2170
Authors:  Xu, HX;  Cheng, DJ;  Gao, Y
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Direct Synthesis Of H2o2  Pd-based Alloys  Nanoparticle  Selectivity  Catalyst Design  Density Functional Theory  Electronegativity  
Highly Sensitive and Selective Uranium Detection in Natural Water Systems Using a Luminescent Mesoporous Metal-Organic Framework Equipped with Abundant Lewis Basic Sites: A Combined Batch, X-ray Absorption Spectroscopy, and First Principles Simulation Investigation 期刊论文
ENVIRONMENTAL SCIENCE & TECHNOLOGY, 2017, 卷号: 51, 期号: 7, 页码: 3911-3921
Authors:  Liu, W;  Dai, X;  Bai, ZL;  Wang, YL;  Yang, ZX;  Zhang, LJ;  Xu, L;  Chen, LH;  Li, YX;  Gui, DX;  Juan, DW;  Wang, JQ;  Zhou, RH;  Chai, ZF;  Wang, SA
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Au-13(8e): A secondary block for describing a special group of liganded gold clusters containing icosahedral Au-13 motifs 期刊论文
CHEMICAL PHYSICS LETTERS, 2017, 卷号: 675, 页码: 35-39
Authors:  Xu, WW;  Zeng, XC;  Gao, Y
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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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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:68/11  |  Submit date:2018/08/30
Total-energy Calculations  Single-atom Catalysis  Wave Basis-set  Oxidation-state  Co Oxidation  Hydrogen Evolution  Sites  Nanoparticles  Activation  Microscopy  
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