CAS OpenIR

Browse/Search Results:  1-3 of 3 Help

Selected(0)Clear Items/Page:    Sort:
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
View  |  Adobe PDF(1237Kb)  |  Favorite  |  View/Download:137/23  |  Submit date:2018/09/06
Sum-frequency Generation  Space Gaussian Pseudopotentials  Molecular-dynamics Simulation  X-ray-absorption  Hofmeister Series  Water Orientation  Spectroscopy  Ion  Potentials  Binding  
First-principle investigation of the structure and vibrational spectra of the local structures in LiF-BeF2 Molten Salts 期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2016, 卷号: 213, 期号: -, 页码: 17—22
Authors:  Dai, JX;  Han, H;  Li, QN;  Huai, P;  Huai, P (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
View  |  Adobe PDF(1051Kb)  |  Favorite  |  View/Download:122/35  |  Submit date:2016/09/12
Initio Molecular-dynamics  Space Gaussian Pseudopotentials  Infrared-spectrum  Liquid Water  Protonated Peptides  Raman-spectra  Spectroscopy  Simulations  Density  Mixtures  
Magic-Number Gold Nanoclusters with Diameters from 1 to 3.5 nm: Relative Stability and Catalytic Activity for CO Oxidation 期刊论文
NANO LETTERS, 2015, 卷号: 15, 期号: 1, 页码: 682—688
Authors:  Li, H;  Li, L;  Pedersen, A;  Gao, Y;  Khetrapal, N;  Jonsson, H;  Zeng, XC
View  |  Adobe PDF(3560Kb)  |  Favorite  |  View/Download:84/11  |  Submit date:2015/12/09
Space Gaussian Pseudopotentials  Low-symmetry Structures  Supported Au Catalysts  Structural Evolution  Theoretical Chemistry  Synchronous-transit  Selective Oxidation  Atomic Structures  Combining Theory  Gas-phase