Classical LSDA predicts wrong results about gap for the Mott-Hubbard insulator and charge ordering systems such as Fe3O4,LDA+U and HSE methods are proved to
Benzotrithiophene(BTT)family has seven possible isomers according to the positions of sulfur atoms.However,so far only four of seven BTT isomers and two typ
教学语言是学校课堂教学的重要组成部分,贯穿教学过程的始终。音乐教师要善于在轻松愉快的课堂教学里渗透严谨的课堂语言,指导学生更好的掌握音乐旋律,调动学生的音乐细胞,给
生物界经过亿万年自然选择，进化得到形形色色的生物体系，可以进行各种巧妙的分子转化。它们常常是化学工作者仿生的智慧源泉。通过对生物体系的仿生，实现类似于甚至优于生物
Within the framework of constrained density functional theory(CDFT),the diabatic or charge localized states in electron transfer(ET)are constructed,providin
Graphene has attracted a lot of interest due to its intriguing electronic and mechanical properties,which strongly depend on its thickness.It is important t
本文首先检测了CHMO（环己酮单加氧酶）和PAMO（苯基丙酮单加氧酶）两种酶对4-甲基环己酮的氧化作用。原始的PAMO酶无氧化作用。对PAMO基因Gln93Asp/Pro94Asp两个点突变后，能够催化4-
In this work a CASPT2//CASSCF/AMBER QM/MM approach was employed to investigate the isomerization and protonation reactions upon photoexcitation of the wild-
miRNA是近年来发现的一种非编码的小分子单链RNA，一般长度约为22个核苷酸。从被发现命名、大规模挖掘、对靶基因进行鉴定和预测以来，miRNA受到了广泛的关注。miRNA主要通过转录
拐芹当归(Angelica polymorpha Maxim.)为伞形科当归属植物,是一种传统中药。拐芹当归的根为神农架和土家族地区常用中草药紫金砂,具有温中散寒、理气止痛等功效,在治疗胃痛、腹痛、胸肋痛、风湿关节痛、跌打损伤、毒蛇咬伤等方面有极好疗效。本论文通过硅胶柱层析、制备薄层层析、RP18硅胶柱层析及重结晶等技术,分别对昆嵛山产拐芹当归根部和果实甲醇提取物的化学成分进行分离和纯化,并利用现