Molecular dynamics simulation is a computational approach that simulates the movement of biomolecules in the cell environment with physical force fields. We make our MD research in three aspects: enhanced sampling in classic MD, ab initio molecular dynamics and the application of MD to study the im...
Ab Initio Molecular DynamicsTommaso, Devis Di
从头算分子动力学(ab initio molecular dynamics)是将第一性原理与分子动力学模拟相结合的一种方法。它能解决一些经典的分 … cpfd.cnki.com.cn|基于4个网页 2. 从头计算分子动力学 例. 词匹配检索CA中2000年有关用从头计算分子动力学(ab initio Molecular Dynamics)方法研究含水分点击按钮栏中的“Search” … ...
abefore me personally came 在我之前亲自来了[translate] aab Initio Molecular-Dynamics Simulations of Oxygen States and Transportation In Liquid Tin Anode For Solid Oxide Fuel Cell Applications 从开始起氧气状态的分子动力学模仿和运输在液体罐子阳极为坚实氧化物燃料电池应用[translate]...
Liquid and amorphous Ni64B36 alloys were simulated by ab initio molecular dynamics. 运用从头算分子动力学模拟了液体以及猝冷后形成的非晶态Ni64B36合金体系,得到了它们的对相关函数、结构因子、键对分析方面的结构信息,与实验结果相当一致;结果表明,猝冷得到的合金性质与液体合金性质相似,为非晶态结构。 3. ...
AB INITIO QUANTUM MOLECULAR DYNAMICS Sample Text CONTENTS I. Introduction II. Theory A. Electronic Structure for Multiple Electronic States B. Adaptive Time-Dependent Nuclear Basis Set C. Selection of Initial Conditions, Propagation, and Spawning D. Approximations and Analysis of Results E. Comparison...
In this chapter, an introduction to ab initio molecular dynamics (AIMD) has been given. Many of the basic concepts, like the Hellman–Feynman forces, the difference between the Car–Parrinello...doi:10.1007/978-1-62703-017-5_2M. Iannuzzi...
ab initio molecular dynamics simulation选择语言:从 到 翻译结果1翻译结果2 翻译结果3翻译结果4翻译结果5 翻译结果1复制译文编辑译文朗读译文返回顶部 从头计算分子动力学模拟 翻译结果2复制译文编辑译文朗读译文返回顶部 从最初开始分子的力学模拟 翻译结果3复制译文编辑译文朗读译文返回顶部 从头计算分子动力学模拟 ...
Ab initio molecular dynamics simulation of the structural and electronic properties of aluminoborosilicate glass Journal of the American Ceramic Society 2021-11-26 国家建材技术图书馆 【文件类型】 【文章页数】14页 【文章作者】Gong, Haiming;Song, Bin;Yang, Yuting;Wang, Peixian;Cao, Zhiqiang;Chen...
AB INITIO QUANTUM MOLECULAR DYNAMICS Sample Text CONTENTS I. Introduction II. Theory A. Electronic ...