从头算分子动力学,ab initio molecular dynamics
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 byab 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,对均四嗪分子及其5种衍生物分子的热分解轨迹进行了模拟,获得了它们的各种热分解途径及其难易程度。
2.Liquid and amorphous Ni64B36 alloys were simulated byab 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.The periodic boundary conditions structure of polydimethylsiloxane (PDMS) with two repeat units is full optimized using B3LYP/6-31G(d) method and the photodissociation of PDMS is studied usingab initio molecular dynamics (AIMD) method.文章采用B3LYP/6 31G(d)方法对含有两个重复结构单元的聚二甲基硅氧烷(PDMS)的周期性边界条件的结构模型进行全构型能量优化,在此基础上,采用从头算分子动力学方法研究其光解离过程。
2)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分子动力学方法进行现代新材料的设计以及计算晶体材料电子结构的流程图 。
英文短句/例句
1.Ab initio Molecular Dynamics Simulations of High-Density Hydrogen高密度氢的从头计算分子动力学模拟
2.Ab initio Calculation on Propadiene Molecule;丙二烯分子结构的量子化学从头计算
3.Studies on the Hydration of Adenine in Terms of Ab Initio and ABEEM/MM Fluctuating Charge Molecular Force Field应用从头计算和ABEEM/MM浮动电荷分子力场研究腺嘌呤的水合作用
4.Classical and Ab Initio Molecular Dynamics Study of the Catalytic Core of Kinesin;分子动力学与从头分子动力学对分子马达kinesin催化核心的研究
5.The ab Initio and Dynamics Study of Triatomic Reaction System三原子体系反应的从头算及动力学研究
6.Quantum Chemistry Ab Initio Calculation of Vibration Spectrum of β-elemeneβ-榄香烯振动光谱的量子化学从头计算
7.The Quantum Dynamics Calculation of Atom-Polyatomic Reaction Systems;单原子—多原子分子反应体系的量子动力学计算
8.Molecular Dynamics Computing System Based on FPGA基于FPGA的分子动力学计算系统
9.Spin-Orbit Ab Initio Calculation of Photodissociation of Methyl IodideCH_3I分子的光解离的自旋—轨道从头计算
10.Structure and Ab initio Calculation on AlI and AlI_2 MoleculeAlI,AlI_2分子的结构与从头计算
11.Molecular Dynamics Simulation of Strength of Single Crystal Cu under Different Pressure不同压力下单晶铜强度的分子动力学计算
12.GPU Acceleration of Nonbonded Forces for Molecular Dynamics Simulation使用GPU加速分子动力学模拟中的非绑定力计算
13.Time-dependent Wave Packet Calculations on Photodissociation Dynamics of Diatomic Molecules;双原子分子光解动力学的含时波包计算研究
14.Ab initio calculation on hydrogen-bond of system of gas hydrate and kinetics inhibitor of acylamide酰胺类动力学抑制剂在水合物体系中形成氢键从头计算
15.The Studies of Vibiational Spectrum of Molecule CH_2, H_2S and HCN;CH_2，H_2S，HCN分子振动光谱的从头算研究
puter Aided Dynamic Analysis in Mechanical Engineering计算机辅助动力学分析
17.AB Initio Molecular Dynamics Study of the Hydrogen Bonding in Liquid Water;液态水分子间氢键相互作用的从头分子动力学研究
18.Parallel Computation Research about Molecular Dynamics Based on CPU-GPU Cluster基于CPU-GPU集群的分子动力学并行计算研究
相关短句/例句
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分子动力学方法进行现代新材料的设计以及计算晶体材料电子结构的流程图 。
3)ab initio molecular dynamics从头算分子动力学模拟
1.The thermal decomposition mechanisms of 5-Nitro-1-Hydrogen-tetrazole:ab initio molecular dynamics and density function theory study;5-硝基-1-氢-四唑衍生物热分解机理的从头算分子动力学模拟及密度泛函理论研究
4)ab initio molecular dynamics (AIMD)从头算分子动力学(AIMD)
5)Ab initio calculation Dynamics从头计算动力学
6)ab initio量子化学从头算
1.14 fatty alcohol molecules were optimized usingab initio molecular orbital HF/3-21G method, then they were calculated by HF/3-21G and the technique of molecule graphics to obtain the parameters of electronic structure ,geometric structure and topological index.应用量子化学从头算HF/3-21G方法得到了14种脂肪醇分子的优势构象,利用HF/3-21G法和分子图形学技术获得其电子结构、几何结构参数和连接性指数,并将这些参数与脂肪醇对番茄和红蜘蛛的毒性相关联。
2.The ab initio molecular orbital calculations at HF/STO3G, HF/STO3G**, HF/321G and MP2/STO3G level were adopted to study electronic structures of 11 oxygencontaining acid molecules including H2O,H2O2,HNO2,HNO3,HClO,HClO2,HClO3,HCO2H,CH3CO2H,HBrO and HIO.在量子化学从头算 (分别采用HF/STO 3G ,HF/STO 3G ,HF/ 3 2 1G和MP2 /STO 3G)水平下 ,对 11种含氧酸分子 (H2 O ,H2 O2 ,HNO2 ,HNO3 ,HClO ,HClO2 ,HClO3 ,HCO2 H ,CH3 CO2 H ,HBrO和HIO)进行几何构型全优化和电子结构计算 ,将获得的电子结构数据与 pKa 实验值进行逐步回归分析 ,结果发现含氧酸中羟基氢原子净电荷、含氧酸中与羟基氧相连非氢原子净电荷两项与 pKa 呈良好的二元线性关系 ,表明含氧酸中羟基氧所连原子的净电荷在决定含氧酸的酸性上起重要作
延伸阅读
从头1.从最初开始。 2.重新开始。 3.犹当头。劈头盖脸。
