量子化学从头算方法相关论文
Different classes of first-principle pseudopotentials are compared and various schemes for pseudo-potential generation b......
采用量子化学从头算方法在HF/6-31G*及MP2/6-31G*水平上对1,3-丁二烯及呋喃与硫甲醛间的杂Diels-Alder反应进行了理论研究.利用能......
