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Self-Consistent Scheme Combining Molecular Dynamics and Order-N Density Functional Theory Methods: An Improved Set of Nonpolarizable Force Fields for Ionic Liquids

机译：组合分子动力学和秩序函数函数理论方法的自洽方案：离子液体的改进的非极化力场

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1. Self-Consistent Scheme Combining MD and Order-N DFT Methods: An Improved Set of Nonpolarizable Force Fields for Ionic Liquids [J] . Ishii Yoshiki, Matubayasi Nobuyuki Journal of chemical theory and computation: JCTC . 2020,第1期

机译：组合MD和ORDER-N DFT方法的自洽方案：用于离子液体的改进的非极化力场组
2. Self-Consistent Determination of Atomic Charges of Ionic Liquid through a Combination of Molecular Dynamics Simulation and Density Functional Theory [J] . Ishizuka Ryosuke, Matubayasi Nobuyuki Journal of chemical theory and computation: JCTC . 2016,第2期

机译：结合分子动力学模拟和密度泛函理论自洽确定离子液体的原子电荷
3. Amino acid ionic liquids as potential candidates for CO2 capture: Combined density functional theory and molecular dynamics simulations [J] . Chemical Physics Letters . 2020,第期

机译：氨基酸离子液体作为CO2捕获的潜在候选者：合并密度函数理论和分子动力学模拟
4. Calculating phase diagrams of polymer-clay mixtures by combining density functional and self-consistent field theory [C] . Anna C. Balazs, Chandralekha Singh, Valeriy V. Ginzburg Symposium Organic/Inorganic Hybrid Materials II held April 5-9, 1999, San Francisco, California, U.S.A. . 1999

机译：结合密度泛函和自洽场理论计算聚合物-粘土混合物的相图
5. Towards more realistic molecular modeling of catalysis with density functional theory: Combined QM/MM and ab initio molecular dynamics methods. [D] . Woo, Tommy Kwong. 1998

机译：借助密度泛函理论向更现实的催化分子建模：结合QM / MM和从头算分子动力学方法。
6. Molecular Dynamics Simulations of Ionic Liquids andElectrolytes Using Polarizable Force Fields [O] . Dmitry Bedrov, *, Jean-Philip Piquemal, -1

机译：离子液体和分子的分子动力学模拟使用极化力场的电解质
7. Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory [O] . Vitale, Valerio, Dziedzic, Jacek, Albaugh, Alex, 2017

机译：用经典可极化力场和密度泛函理论进行分子动力学模拟的扩展拉格朗日方案的性能

Self-Consistent Scheme Combining Molecular Dynamics and Order-N Density Functional Theory Methods: An Improved Set of Nonpolarizable Force Fields for Ionic Liquids

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