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Multi-Scale Modeling of Structure, Dynamic and Thermodynamic Properties of Imidazolium-Based Ionic Liquids: Ab Initio DFT Calculations, Molecular Simulation and Equation of State Predictions

机译：咪唑基离子液体的结构，动力学和热力学性质的多尺度建模：从头算DFT计算，分子模拟和状态预测方程

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Economou, Ioannis; Karakatsani, E. K.; Logotheti, G. -E.; Ramos, J.; Vanin, A.;
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年度 2008
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1. Multi-scale Modeling of Structure,Dynamic and Thermodynamic Properties of Imidazolium-based Ionic Liquids:Ab initio DFT Calculations,Molecular Simulation and Equation of State Predictions [J] . I.G.Economou, E.K.Karakatsani, G.-E.Logotheti Oil & gas science and technology . 2008,第3期

机译：咪唑基离子液体的结构，动力学和热力学性质的多尺度建模：从头算DFT计算，分子模拟和状态预测方程
2. Multi-scale Modeling of Structure, Dynamic and Thermodynamic Properties of Imidazolium-based Ionic Liquids: Ab initio DFT Calculations, Molecular Simulation and Equation of State Predictions [J] . I.G. Economou, E.K. Karakatsani, G.-E. Logotheti, Oil & gas science and technology . 2008,第3期

机译：咪唑基离子液体的结构，动力学和热力学性质的多尺度建模：从头算DFT计算，分子模拟和状态预测方程
3. Molecular Dynamics and ab Initio Studies of the Effects of Substituent Groups on the Thermodynamic Properties and Structure of Four Selected Imidazolium-Based [Tf2N~-] Ionic Liquids [J] . Mohammad H. Kowsari, Mostafa Fakhraee, Saman Alavi Journal of Chemical and Engineering Data: the ACS Journal for Data . 2014,第9期

机译：取代基基团对四种咪唑基[Tf2N〜-]离子液体热力学性质和结构的影响的分子动力学和从头算研究
4. Molecular Structure of Various Ionic Liquids from Gas Phase Ab Initio Calculations [C] . Timothy I. Morrow, Edward J. Maginn, American Chemical Society, Symposium ionic liquids as green solvents: Progress and prospects . 2003

机译：来自气相AB INITIO计算的各种离子液体的分子结构
5. Thermodynamics of Ionic Liquid Solvents in Gas Purification and Exfoliation Mechanisms: Molecular Dynamics Simulation and Monte Carlo Calculations [D] . Abedini, Asghar. 2018

机译：离子液体溶剂在气体净化和剥落机理中的热力学：分子动力学模拟和蒙特卡洛计算
6. Thermodynamic stability of magnetic states of monovacancy in graphene revealed by ab initio molecular dynamics simulations [O] . Fei Gao, Shiwu Gao -1

机译：从头算分子动力学模拟揭示石墨烯单空位磁态的热力学稳定性
7. Excess Electron Solvation in an Imidazolium-Based Room-Temperature Ionic Liquid Revealed by Ab Initio Molecular Dynamics Simulations [O] . Zhiping Wang, Liang Zhang, Xiaohua Chen, 2016

机译：基于咪唑的室温离子液体中的过量电子溶剂化由ab Initio分子动力学模拟揭示

Multi-Scale Modeling of Structure, Dynamic and Thermodynamic Properties of Imidazolium-Based Ionic Liquids: Ab Initio DFT Calculations, Molecular Simulation and Equation of State Predictions

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