Computational Chemistry on Supercomputer: From methods, programs to systems

来源 :International Conference on Theoretical and High Performance | 被引量 : 0次 | 上传用户:wyan1215
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
  Theoretical and computational chemistry have enjoyed a renaissance due to the advent and rapid growth of computational facilities.It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids.
其他文献
PP333(Paclobutrazol)是英国ICI公司作为杀菌剂开发的。由于被认为对植物的生长有抑制作用,七十年代末期开始探讨应用作为果树的矮化剂。 PP333的化学名称为(2RS,3RS)—1—(
  With the advent of massively parallel computer systems it is important to reconsider the algorithms and implementations of quantum chemical methods.In my ta
会议
我这急性子、暴脾气是出了名的,同事叫我“炮仗”——点火就炸;领导说我是“犟头”——难摆弄;孩子们背后管我叫“老虎”——一意思是离远点。心理医生给我个综合结论是:“A
运用访谈法对四位学前教育专业男生毕业之际的就业选择进行深入调查.在“推拉理论”视域下,学前教育专业男生就业抉择面临认同与适应、不甘与趋离、无奈与妥协、犹豫与选择的
  Metal nanoparticles has been used to catalyze a wide range of chemical reactions in heterogeneous catalysis for its high activity and selectivity.Among othe
会议
我国职业教育的发展很不平衡,呈现出很强的区域性.经济发达的区域在职业教育领域进行了许多制度创新,分析这些创新,探讨中央、地方、企业以及职业院校的关系,具有重要意义.杨
小学Scratch社团课堂不同于传统课堂,它集结了对Scratch编程感兴趣的各个年级(3—6年级)的学生,学生的学习背景、学习条件和基础情况差异较大.为了保证社团内的学生都能在原
  In strong magnetic fields, chemistry changes: electronic states change character, atoms and molecules change their shape, and their interactions with radiat
会议
毛苕子(Vicia craeca L.),又称肥田草、野豌豆、毛叶苕子等,是一种适应性广、耐寒性强、耐瘠薄、耐盐碱、分枝多、鲜草量高的一种绿肥作物。由于它具有上述优点,且种植成本
  Corroles, as the ring-contracted analogues of porphyrins, are also aromatic macrocyclic systems constructed by the four conjugated pyrrole rings.Similar to
会议