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 ...
ab initio molecular dynamics (AIMDEhrenfest forcesCar-Parrinello molecular dynamicsBorn-Oppenheimer molecular dynamics (BO-MDSummary This chapter contains sections titled: Introduction Born–Oppenheimer Molecular Dynamics Car–Parrinello Molecular Dynamics Error Estimate in CP-MD Conclusions Acknowledgments ...
Ab initio molecular dynamics (MD) method has been used to study high pressure-induced phase transformation in BeO based on the local density approximation (LDA) and the generalized gradient approximation (GGA). Both methods show that the wurtzite (WZ) and zinc blende (ZB) BeO transforms to the...
The growth of small ionic ammonium chloride clusters, (NH4Cl) n + HCl + NH3→ (NH4Cl) n+1, for n = 1–8, has been investigated by means of ab initio molecular dynamics. It is found in our studies that the proton transfers from HCl to NH3 and structural transformations are two importa...
sharewithyou.Ab+Initio+Molecular+Dynamics.pdf另外请有资源的同学再次分享一下Electronicstructure的pdf版本,小木虫上很多已经连接不上。Lasteditedby阿黛拉on2012-4-24at09:53]
Ab initio molecular dynamics simulations of the initial stages of solid-electrolyte interphase formation on lithium ion battery graphitic anodes. The decomposition of ethylene carbonate (EC) during the initial growth of solid–electrolyte interphase (SEI) films at the solvent–graphitic anode interfa.....
AB INITIO QUANTUM MOLECULAR DYNAMICS Sample Text CONTENTS I. Introduction II. Theory A. Electronic ...
energies,abinitiomoleculardynamics,siliconcarbide 1 Particleirradiationisawellknownandextensivelyusedtechnique,allowingtomodify mechanical,magnetic,electricalandopticalpropertiesofmaterials.Forinstance,asuitable ionirradiationmayhardenamaterial,leadtoalocaloxydationstate,oractivateamagnetic order.Theutilityofionirradiationis...
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...
Ab initio molecular dynamics (AIMD) simulations have been performed for elemental, binary and ternary alloys of Ni with Al, W, Re, and Ta, as well as a RENE-N4 multi-component superalloy, to compute equations of state at 1830 and 1750K. Where comparisons with measurements are available, ...