LARGE-SCALE COMPUTATIONS OF CHEMICAL AND BIOLOGICAL REACTION RATES AND MECHANIS

该子项目是利用 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得主要资金， 因此可以在其他CRISP条目中表示。列出的机构是 中心，不一定是研究者的机构。 提案关键词 立体选择性催化 摘要： 该提案涵盖了化学的六个领域，其中计算和模拟是发现新原理的重要工具。这六个领域是立体选择性有机反应、有机金属反应的机理和立体选择性、周环反应机理、有机材料和器件、NO化学和酶催化。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Proposal Keywords stereoselectivity catalysis biocatalysis pericyclic Abstract: This proposal covers six areas of chemistry where computations and simulations are crucial tools for the discovery of new principles. These six areas are stereoselective organic reactions, mechanisms and stereoselectivity of organometallic reactions, pericyclic reaction mechanisms, organic materials and devices, chemistry of the NO and enzyme catalysis.