In addition, ab initio method and DFT method were compared by the computing the 1H-NMR of amino acid zwitterions.
通过对氨基酸偶极离子的核磁共振计算，比较了从头计算法和密度泛函两种方法的优劣。
参考来源 - 天然氨基酸离子的量子化学研究In this work, theoretical calculations for the photoinduced intermolecular electron transfer and solvent effect of chloranil-biphenylene(CL-BP) complex by means of ab initio method have been performed.
本文用从头算方法，对四氯化苯醌—二苯撑体系(CL-BP)的光诱导电子转移及溶剂效应进行了理论计算与研究。
参考来源 - 光诱导电子转移及溶剂效应的理论研究·2,447,543篇论文数据，部分数据来源于NoteExpress
Ab initio molecular orbital method has been employed, in this paper, to study the mechanism of the hydrolysis of acetylcholine.
本文对乙酰胆碱水解反应历程进行了从头算分子轨道研究。
By using the ab initio molecular dynamics method, we have studied the structural properties of liquid gallium at high temperature and high density.
采用第一性原理分子动力学方法研究了高温下正常密度和高密度液体镓的结构和性质。
The B_2C_3 cluster was studied by using quantum chemical ab initio method. Various possible structures, related vibrational spectra and binding energies were calculated.
用量子化学从头计算方法研究了B_2C_3簇各种可能的空间结构，计算了相应的振动光谱和结合能。
应用推荐