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1. Ab Initio Investigation of the Microspecies and Energy in Hydrated.. [271]
2. Raman spectroscopy and ab initio quantum chemical calculations of .. [256]
3. Molecular interactions in aqueous solutions of polyborates at diff.. [247]
4. Microhydration of BH4-: Dihydrogen Bonds, Structure, Stability, an.. [239]
5. EXAFS Study of the Structure of Amorphous Nickel Borate [236]
6. Micro-hydration and acid dissociation mechanism of B(OH)(3) [223]
7. Hydrogen generation mechanism of BH4- spontaneous hydrolysis: A si.. [217]
8. Characterizing Ni(II) hydration in aqueous solution using DFT and .. [212]
9. Reconsideration on Hydration of Sodium Ion: From Micro-Hydration t.. [208]
10. Cs~+水合结构的密度泛函理论计算研究 [205]
11. Density, Electrical Conductivity, pH, and Polyborate Distribution .. [204]
12. SO_4~(2-)微观水合结构DFT研究 [184]
13. DFT对Rb~+水合团簇及其相关性质的分析 [181]
14. X射线及中子散射在溶液结构研究中的应用 [173]
15. Structure of Ternary Nitrate Molten Salt (Hitec) by X-ray Scatteri.. [168]
16. 添加剂对储能材料CaCl_2·6H_2O+Ca(NO_3)_2·4H_2O相变温度和过冷温度.. [163]
17. Raman and ab initio analyses of ion pairs in concentrated K[B(OH)(.. [162]
18. 温度对液态水结构的影响:中子及X射线散射研究 [156]
19. Micro-Raman and density functional theory analyses of ion pairs in.. [150]
20. The structural elucidation of aqueous H(3)BO(3)solutions by DFT an.. [150]
21. A Study of the Structure of Aqueous Rubidium Tetraborate Solutions [150]
22. 氯化钙溶液的分子动力学模拟研究（英文） [149]
23. Ab-initio investigation on ion-associated species and association .. [147]
24. Structure of aqueous sodium acetate solutions by X-Ray scattering .. [141]
25. Microhydration of BH4- Dihydrogen Bonds, Structure, Stability, and.. [140]
26. Ion hydration and association in aqueous potassium tetrahydroxybor.. [137]
27. Mechanism for hydrolysis of double six-membered ring tetraborate a.. [131]
28. Ion association in lithium metaborate solution a Raman and ab init.. [131]
29. Structure analysis of aqueous Mg(NO3)(2) solutions [120]
30. Raman and ab initio analyses of ion pairs in concentrated K[B(OH)(.. [112]
31. Microstructure for aqueous cesium tetraborate and rubidium tetrabo.. [110]
32. Selectivity of 18-crown-6 ether to alkali ions by density function.. [103]
33. Hydrolysis mechanism of double six-membered ring pentaborate anion [90]

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1. DFT对Rb~+水合团簇及其相关性质的分析 [1]