中国科学院机构知识库网格系统: 检索

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	Exploring hydration mechanism of salt ions on the methane hydrate formation: Insights from experiments, QM calculations and MD simulations 期刊论文 OAI收割 CHEMICAL ENGINEERING SCIENCE, 2023, 卷号: 276, 页码: 12 作者: Yan, Ke-Feng; Zhao, Jian-Yu; Chen, Hao; Li, Xiao-Sen; Xu, Chun-Gang \| 收藏 \| 浏览/下载：18/0 \| 提交时间：2025/11/14 Methane hydrate Hydration of salt ions Raman spectrum Quantum mechanics calculation Molecular dynamics simulation
	Molecular dynamics simulation of the interfacial wetting behavior of brine/ sandstone with different salinities 期刊论文 OAI收割 COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2022, 卷号: 632, 页码: 10 作者: Yu, Tao; Li, Qi; Hu, Haixiang; Tan, Yongshen; Xu, Liang \| 收藏 \| 浏览/下载：77/0 \| 提交时间：2022/01/05 Molecular dynamics simulation Wettability Salinity Hydration Ion association
	Structure of aqueous sodium acetate solutions by X-Ray scattering and density functional theory 期刊论文 OAI收割 PURE AND APPLIED CHEMISTRY, 2020, 卷号: 92, 期号: 10, 页码: 1627-1641 作者: Wang, GG; Zhou, YQ; Lin, H; Jing, ZF; Liu, HY \| 收藏 \| 浏览/下载：54/0 \| 提交时间：2021/09/06 RADIAL-DISTRIBUTION FUNCTIONS ALKALI-METAL IONS MOLECULAR-DYNAMICS BASIS-SETS HYDRATION DIFFRACTION WATER CARBOXYLATE STABILITY ANION
	Enhancement of water self-diffusion at super-hydrophilic surface with ordered water 期刊论文 OAI收割 CHINESE PHYSICS B, 2018, 卷号: 27, 期号: 6, 页码: - 作者: Yu, XM; Qi, CH; Wang, CL \| 收藏 \| 浏览/下载：43/0 \| 提交时间：2018/09/06 Molecular-dynamics Simulations Interfacial Water Room-temperature Metal-surfaces Hydration Resolution Transport Layer Films Ice
	Reevaluation of the stability of G-quadruplex structures under crowding conditions 期刊论文 OAI收割 BIOCHIMIE, 2016, 卷号: 121, 页码: 204-208 作者: Zhou, Jun; Tateishi-Karimata, Hisae; Mergny, Jean-Louis; Cheng, Mingpan; Feng, Zhaochi \| 收藏 \| 浏览/下载：36/0 \| 提交时间：2019/06/20 G-quadruplex Stability Molecular Crowding Hydration Divalent Cations
	Excited States and Luminescent Properties of UO2F2 and Its Solvated Complexes in Aqueous Solution 期刊论文 OAI收割 INORGANIC CHEMISTRY, 2014, 卷号: 53, 期号: 14, 页码: 7340—7350 Su, J; Wang, ZM; Pan, DQ; Li, J 收藏 \| 浏览/下载：102/0 \| 提交时间：2015/03/13 LASER-INDUCED FLUORESCENCE DENSITY-FUNCTIONAL THEORY MOLECULAR-ORBITAL METHODS ELECTRONIC-STRUCTURE QUANTUM-CHEMISTRY HYDRATION STRUCTURE PERTURBATION-THEORY SPECTROSCOPY TRLFS URANYL COMPLEXES CHARGE-TRANSFER
	Water PMF for predicting the properties of water molecules in protein binding site 期刊论文 OAI收割 JOURNAL OF COMPUTATIONAL CHEMISTRY, 2013, 卷号: 34, 期号: 7, 页码: 583-592 作者: Zheng, Mingyue; Li, Yanlian; Xiong, Bing; Jiang, Hualiang; Shen, Jingkang \| 收藏 \| 浏览/下载：48/0 \| 提交时间：2019/01/08 potential of mean forces statistical potential scoring function molecular modeling drug design solvent prediction water structure explicit solvent hydration site three-dimensional reference interaction site model
	Swelling of K+, Na+ and Ca2+-montmorillonites and hydration of interlayer cations: a molecular dynamics simulation 期刊论文 OAI收割 CHINESE PHYSICS B, 2010, 卷号: 19, 期号: 10, 页码: 656-662 作者: Tao, Liu; Tian Xiao-Feng; Yu, Zhao; Tao, Gao 收藏 \| 浏览/下载：56/0 \| 提交时间：2013/07/05 montmorillonite molecular dynamics simulation swelling hydration energy
	Hybrid Qm/Mm Simulation Of The Hydration Phenomena Of Dipalmitoylphosphatidylcholine Headgroup 期刊论文 OAI收割 Journal of Colloid and Interface Science, 2009, 卷号: 329, 期号: 2, 页码: 410-415 作者: Yin J(尹俊); Zhao YP(赵亚溥); Zhao YP 收藏 \| 浏览/下载：1053/80 \| 提交时间：2009/08/03 Hydration Hybrid Qm/Mm Simulation Oniom Dppc Polar Headgroup Hydrogen Bond Molecular-Dynamics Simulations Phospholipid Head Groups Ab-Initio Polar Head Conformational Properties Complexes Temperature Phosphate Bilayers Density