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” … ...
从头算分子动力学(ab initio molecular dynamics, AIMD),又称为第一性原理分子动力学,为研究电子与原子核相互耦合系统的力学进动过程的理论方法。该方法是从原子分子尺度观察化学反应的“显微镜”,运用AIMD可以从原子角度去理解微观动态过程,从而得到本质的理解。AIMD对电子用量子力学行为来描述,而原子核视为经典粒子,是...
ab initio molecular dynamics simulation问题补充:匿名 2013-05-23 12:21:38 从头计算分子动力学模拟 匿名 2013-05-23 12:23:18 自始即分子动力学模拟 匿名 2013-05-23 12:24:58 从开始起分子动力学模仿 匿名 2013-05-23 12:26:38 从头计算分子动力学模拟 匿名 2013-05-23 12:28:18 ...
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, cove...
3) Ab-initio molecular dynamics 从头计算分子动力学 1. This article describes the density-functional theory that is basic theory of ab-initio molecular dynamics simulations. 本文介绍了基于密度泛函理论的从头计算分子动力学的理论基础 ,具体推导了Hatree -Fock方程和Kohn -Sham方程 ,并给出了运用从头计算...
1) ab initio molecular dynamics 从头分子动力学 2) ab initio calculation 从头计算 1. Mass spectrum of laser ionized diethyl ether clusters studied withab initio calculation; 乙醚团簇的激光电离质谱及从头计算 2. Multiphoton ionization andab initio calculationstudies of O-chlorophenol/water clusters at ...
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]...
Ab initio molecular dynamics studies on HIV-1 Protease:从头算分子动力学研究HIV-1蛋白酶 热度: conformational space of clindamycin studied by ab initio and full-atom molecular dynamics.克林霉素的构象空间研究了从头开始,full-atom分子动力 热度: ab initio molecular dynamics. basic theory and ...
1)ab initio molecular dynamics从头算分子动力学 1.The thermal decomposition trajectories of s-tetrazine molecule and its five derivatives were simulated by ab initio molecular dynamics(AIMD) method to acquire the possible decomposition pathways and identify their relative importance.采用从头算分子动力学方法...
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...