Geometries相关论文
Modeling and Simulation Study of Newtonian and noN-Newtonian Fluid Flow Problems with Different Geom
Newtonian fluids like water,air,milk,glycerol,thin motor oil and alcohol and Non-Newtonian fluids such as paint,ketchup,......
Geometries, Electronic Structures, and Electron Detachment Energies of Small Boron Sulfide Anions: A
为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
The geometry, stability, binding energy and electronic properties of (SiO2)n and Ge(SiO2)n clusters (n = 7) have been in......
Geometries, Electronic Structures, and Electron Detachment Energies of Small Boron Sulfide Anions: A
A density functional theory investigation on the geometries, electronic structures, and electron detachment energies of ......
运用量子化学密度泛函理论计算了4种邻苯碳醌中间体化合物的几何构型、能量和振动频率,运用含时密度泛函计算了4种邻苯碳醌中间体......
利用从头算梯度修正密度泛函理论,我们在B3LYP/6-31G(d,p)水平上,计算了高能炸药黑索金(RDX)及其热解中间产物C3H6N5O4和NO2等的电......
为了研究Mgn团簇和H2的相互作用机制,采用密度泛函理论中的广义梯度近似（GGA）对Mgn团簇吸附H2的几何构型进行优化,通过能量计算寻找......
用B3LYP和MP2方法及6—31G(d,p)、6—31+G(d,p)、6—311G(d,p)和6—311+G(d,p)基组，对六种氟代乙烯阳离子做了理论研究，优化了它们的......
利用半经验AM1法研究了醋酸锰作用下二烯丙基叔胺与C60富勒烯的环加成反应中反应物和产物的几何构型,原子净电荷,前线轨道及能量等......
应用第一性原理平面波模守恒赝势方法研究了中性Mgn和一价阴离子Mgn-（n=2～11）团簇的几何结构、稳定性和电子性质。结合能计算表明,中......
