Ab-initio相关论文
为一价的阳离子和阴离子的典型半径被电子运动的古典拐弯处点在一个离子定义。从在周期表第三排的 firstto 的元素的数字结果是获......
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平面波赝势密度泛函方法是材料科学计算中最常用的方法,但是其CPU代码计算时间长并且扩展性差,限制了其在超级计算机上的绝对......
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使用Gaussian94程序来研究某些分子体系的物理化学性质是当今原子分子方向的热点.本论文中我们采用系统的理论方法Gaussian-n:G1,G......
萘是由2个苯环组成的最简单的芳香族化合物,是煤焦油的主要产物.由于其具有很强的对称性,结构稳定,因此开环过程比较复杂.基于第一......
The substituent effect of sulfoxides in solvent extraction of palladium is investigated theoretically by using di-n-hexy......
利用基于密度泛函理论的赝势平面波方法,研究了面心立方（fcc）和体心立方（bcc）结构ZrN的平衡态性质以及不同压力下的弹性性质,计算了fcc......
We perform self-consistent ab-initio calculations to study the structural and electronic properties of zinc blende ZnS, ......
采用量子化学计算方法在HF/6-31＋G^＊水平下对高氯酸钠溶液中可能存在的离子缔合物种及浓度升高时溶液中发生的离子缔合过程进行了研......
We have studied the electronic structure and chemical bonding mechanism of nanolayered M2SbP with M = Ti, Zr and Hf usin......
The present work performs self-consistent ab initio full-potential linear muffin-tin orbital (FP-LMTO) method to study t......
We study the structural, elastic and electronic properties of perovskite insulator LaAlO3 using two different methods: t......
Thomas-Fermi theory is an approximate method, which is widely used to describe the properties of matter at various hiera......
We report results from several ab-initio computations of electronic, transport and bulk properties of zinc-blende beryll......
