成果/Result
- Prediction of the Phase Behavior of Ionic Liquid Solutions被引量：50收藏
- 作者：Yang, Li Sandler, Stanley I. Peng, Changjun Liu, Honglai Hu, Ying
- 机构：Univ Delaware;E China Univ Sci & Technol;E China Univ Sci & Technol
- 来源：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 2010
- 关键词：Phase equilibria - Separation - Ions - Molecules - Quantum theory
- Comparison of two simulation methods to compute solvation free energies and partition coefficients被引量：29收藏
- 作者：Yang, Li Ahmed, Alauddin Sandler, Stanley I.
- 机构：Univ Delaware;E China Univ Sci & Technol;E China Univ Sci & Technol
- 来源：JOURNAL OF COMPUTATIONAL CHEMISTRY 2013
- 关键词：thermodynamic integration EXPANDED ensemble 1-octanol water coefficient solvation energy Gibbs energy
- Prediction of Vapor-Liquid Equilibrium for Polymer Solutions Based on the COSMO-SAC Model被引量：20收藏
- 作者：Yang, Li Xu, Xiaochun Peng, Changjun Liu, Honglai Hu, Ying
- 机构：E China Univ Sci & Technol; E China Univ Sci & Technol
- 来源：AICHE JOURNAL 2010
- 关键词：polymer solutions vapor-liquid equilibrium COSMO-SAC
- Adsorption and Diffusion of Methanol, Glycerol, and Their Mixtures in a Metal Organic Framework被引量：7收藏
- 作者：Yang, Li Sandler, Stanley I. Vlachos, Dionisios G. Peng, Changjun Liu, Honglai Hu, Ying
- 机构：Univ Delaware;E China Univ Sci & Technol;E China Univ Sci & Technol
- 来源：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 2011
- 关键词：Adsorption - Crystalline materials - Molecular dynamics - Methanol - Organometallics - Diffusion - Mixtures - Monte Carlo methods - Organic solvents
- Probe the Binding Mode of Aristololactam-β-D-glucoside to Phenylalanine Transfer RNA in Silico被引量：5收藏
- 作者：Xiao, Xingqing Zhao, Binwu Yang, Li Liang, Xiaodong Ren, Yingqian
- 机构：North Carolina State Univ;Wuhan Inst Technol;Tech Univ Denmark;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：CHEMISTRYSELECT 2016
- 关键词：Aristololactam-beta-D-glucoside Binding of drug molecule and RNA Molecular docking and simulations Molecular recognition mechanism Phenylalanine transfer RNA
- Predicting adsorption of n-perfluorohexane in BCR-704 by molecular simulation被引量：4收藏
- 作者：Yang, Li Peng, Changjun Liu, Honglai Hu, Ying Sandler, Stanley I.
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;Wuhan Inst Technol;Univ Delaware
- 来源：FLUID PHASE EQUILIBRIA 2014
- 关键词：Adsorption n-Perfluorohexane BCR-704 Zeolite Grand Canonical Monte Carlo simulation Gibbs Ensemble Monte Carlo simulation
