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Probing the Hydrogen Bonding in Microsolvated Clusters of Au-1,2(-)(Solv)(n) (Solv = C2H5OH, n-C3H7OH; n=1-3 for Au-; n=1 for Au-2(-)) 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 卷号: 124, 期号: 27, 页码: 5590-5598
Authors:  Wang, YT;  Han, CC;  Fei, ZJ;  Dong, CW;  Liu, HT
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QUADRATIC CONFIGURATION-INTERACTION  GENERALIZED GRADIENT APPROXIMATION  VAPOR-PHASE HYDROCHLORINATION  CATALYTIC-ACTIVITY  CO OXIDATION  PHOTOELECTRON-SPECTROSCOPY  DENSITY FUNCTIONALS  AEROBIC OXIDATION  CARBON-DIOXIDE  BASIS-SETS  
Theoretical evaluation of microscopic structural and macroscopic thermo-physical properties of molten AF-ThF4 systems (A = Li+, Na+ and K+) 期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2019, 卷号: 277, 期号: -, 页码: 409—417
Authors:  Guo, XJ;  Qian, HL;  Dai, JX;  Liu, WH;  Hu, JT;  Shen, RF;  Wang, JQ
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MOLECULAR-DYNAMICS SIMULATION  CHARGE DECOMPOSITION ANALYSIS  SALT REACTOR  1ST-PRINCIPLES DESCRIPTION  LIQUID BEF2  BASIS-SETS  MIXTURES  THORIUM  SCHEME  
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  
Formation of disk-like micelles of triblock copolymers in frustrating solvents 期刊论文
RSC ADVANCES, 2019, 卷号: 9, 期号: 17, 页码: 9443—9448
Authors:  Zhu, HY;  Cui, Y;  Wang, J;  Qiu, HB
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BLOCK-COPOLYMERS  DIBLOCK COPOLYMER  BEHAVIOR  POLYSTYRENE  NANOSTRUCTURES  MORPHOLOGY  POLYMERS  ACCESS  PATCHY  WATER  
SiO_2表面上醇类分子的浸润行为的分子动力学模拟研究 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:  聂雪川
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乙醇  醇类分子  Sio_2表面  浸润性  分子动力学模拟  
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  
Wetting behaviors of methanol, ethanol, and propanol on hydroxylated SiO2 substrate 期刊论文
NUCLEAR SCIENCE AND TECHNIQUES, 2018, 卷号: 29, 期号: 2, 页码: -
Authors:  Nie, XC;  Zhou, B;  Wang, CL;  Fang, HP
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Dewetting Transition  Room-temperature  Water-molecules  Metal-surfaces  Force-field  Interfaces  Orientations  Energetics  Mixtures  Dynamics  
Tris-amidoximate uranyl complexes via eta(2) binding mode coordinated in aqueous solution shown by X-ray absorption spectroscopy and density functional theory methods 期刊论文
JOURNAL OF SYNCHROTRON RADIATION, 2018, 卷号: 25, 页码: 514-522
Authors:  Zhang, LJ;  Qie, MY;  Su, J;  Zhang, S;  Zhou, J;  Li, J;  Wang, Y;  Yang, ST;  Wang, SA;  Li, JY;  Wu, GZ;  Wang, JQ
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Uranium Adsorption  Molecular-energies  Seawater  Extraction  Adsorbent  Exafs  Perchlorate  Recovery  Behavior  Spectra  
Coordinatively unsaturated nickel-nitrogen sites towards selective and high-rate CO2 electroreduction 期刊论文
ENERGY & ENVIRONMENTAL SCIENCE, 2018, 卷号: 11, 期号: 5, 页码: 1204-1210
Authors:  Yan, CC;  Li, HB;  Ye, YF;  Wu, HH;  Cai, F;  Si, R;  Xiao, JP;  Miao, S;  Xie, SH;  Yang, F;  Li, YS;  Wang, GX;  Bao, XH
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X-ray  Photoelectron-spectroscopy  Electrochemical Co2  Carbon-dioxide  Reduction  Nanoparticles  Graphene  Oxygen  
Evaporation of nanoscale water on a uniformly complete wetting surface at different temperatures 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 卷号: 20, 期号: 17, 页码: 12272-12277
Authors:  Guo, YW;  Wan, RZ
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Molecular-dynamics  Droplet Evaporation  Patterned Surfaces  Deposition  Liquid  Model  Coefficient  Simulation  Monolayers  Interface