MRI: Hardware for Computational Chemistry of Reaction Mechanisms Related to Energy and the Environment

有了这个来自主要研究仪器计划的奖项，来自北卡罗来纳州阿什维尔大学的乔治赫德教授和他的同事伯特·霍姆斯和萨利·瓦西莱斯基将获得一个带有一组终端的480核计算机集群。该提案旨在加强各级的研究、培训和教育，特别是在以下领域：（a）1，2-FCl交换反应的取代基效应;（B）卤素和拟卤素的1，2-交换反应的计算研究;（c）Wagner-Meerwein重排机制的计算研究;（d）1，2-FCl交换反应的取代基效应;（e）1，2-FCl交换反应的计算研究;（f）1，2-FCl交换反应的计算研究;（g）（d）醇类制氢催化反应机理的计算研究;（e）卤代乙烷的1，1-HX消除反应;以及（f）利用分子中原子的量子理论研究重排和消除过程化学家和生物化学家使用计算机系统和计算机集群来研究化学反应和化学品和材料的性质，理论模型和程序。计算机计算通常沿着实验数据，用于模拟和更好地理解许多类型的复杂化学和生物现象。它们还用于预测结果和指导实验。该资源将用于研究和课程工作的本科生和教师在北卡罗来纳州阿什维尔大学。

With this award from the Major Research Instrumentation Program, Professor George Heard from University of North Carolina Asheville and colleagues Bert Holmes and Sally Wasileski will acquire a 480-core computer cluster with a set of terminals. The proposal is aimed at enhancing research training and education at all levels, especially in areas such as (a) substituent effects for the 1,2-FCl interchange reaction; (b) computational investigation of the 1,2-interchange reaction of halogens and pseudo-halogens; (c) computational investigation of the Wagner-Meerwein rearrangement mechanism; (d) computational investigation of catalytic reaction mechanisms for hydrogen generation from alcohols; (e) 1,1-HX elimination reactions of halogenated ethanes; and (f) studies of the rearrangement and elimination processes using the Quantum Theory of Atoms In Molecules (QTAIM).Computer systems and clusters of computers are used by chemists and biochemists to investigate reactions and the properties of chemicals and materials using theoretical models and programs. The computer calculations are used, often along with experimental data, to model and better understand many types of complex chemical and biological phenomena. They are also used to predict results and guide experiments. This resource will be used in research and in course work by undergraduate students and faculty at the University of North Carolina Asheville.