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Combined Electrostatically Embedded Multiconfiguration Molecular Mechanics and Molecular Mechanical Method: Application to Molecular Dynamics Simulation of a Chemical Reaction in Aqueous Solution with Hybrid Density Functional Theory

机译：结合静电嵌入式多组分分子力学和分子力学方法：应用于混合密度泛函理论的水溶液化学反应分子动力学模拟

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作者
Masahiro Higashi; Donald G. Truhlar;
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年度 2008
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1. Combined Electrostatically Embedded Multiconfiguration Molecular Mechanics and Molecular Mechanical Method:Application to Molecular Dynamics Simulation of a Chemical Reaction in Aqueous Solution with Hybrid Density Functional Theory [J] . Masahiro Higashi, Donald G.Truhlar Journal of chemical theory and computation: JCTC . 2008,第7期

机译：结合静电嵌入的多构型分子力学和分子力学方法：应用混合密度泛函理论在水溶液中化学反应的分子动力学模拟中的应用
2. Electrostatically embedded multiconfiguration molecular mechanics based on the combined density functional and molecular mechanical method [J] . Higashi M, Truhlar DG Journal of chemical theory and computation: JCTC . 2008,第5期

机译：基于密度泛函和分子力学方法相结合的静电嵌入多构型分子力学
3. Molecular dynamics simulations of Ca~(2+) in water: Comparison of a classical simulation including three-body corrections and Born-Oppenheimer ab initio and density functional theory quantum mechanical/molecular mechanics simulations [J] . Christian F.Schwenk, Hannes H.Loeffler, Bernd M.Rode The Journal of Chemical Physics . 2001,第23期

机译：水中Ca〜（2+）的分子动力学模拟：包括三体校正和Born-Oppenheimer从头算和密度泛函理论的量子力学/分子力学模拟的经典模拟的比较
4. Density Functional Theory calculations and Molecular Dynamics Simulations of the Interaction ofBio-molecules with Hydroxyapatite Surfaces in an Aqueous Environment [C] . Neyvis Almora-Barrios, Nora H. de Leeuw Materials Research Society Symposium . 2008

机译：密度函数理论计算及羟基磷灰石表面在水环境中的相互作用的分子动力学模拟
5. Development and application of the combined quantum mechanical/molecular mechanical method and density functional theory. [D] . Zhang, Yingkai. 2000

机译：量子力学/分子力学方法和密度泛函理论的发展与应用。
6. An image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutions [O] . Yuchun Lin, Andrij Baumketner, Shaozhong Deng, -1

机译：水溶液分子动力学模拟中基于图像的静电相互作用反应场方法
7. Electrostatically Embedded Multiconfiguration Molecular Mechanics Based on the Combined Density Functional and Molecular Mechanical Method [O] . Masahiro Higashi, Donald G. Truhlar 2008

机译：基于组合密度泛函和分子力学方法的静电嵌入式多配方分子力学

Combined Electrostatically Embedded Multiconfiguration Molecular Mechanics and Molecular Mechanical Method: Application to Molecular Dynamics Simulation of a Chemical Reaction in Aqueous Solution with Hybrid Density Functional Theory

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