Aquisition of Computer Systems for Computational Chemistry and Chemical Physics

在主要研究仪器（MRI）计划的支持下，埃默里大学将获得计算化学和化学物理的计算机系统。该设备将加强以下领域的研究：a) O+, N+, O2+， N2+与中性分子反应的计算研究；B)气相小分子的光分解反应；C)将多模连接到电子结构代码；D)碳氢化合物燃烧；E)对推进系统很重要的化学；E)硅表面气相反应；f)范德华配合物的光谱学和动力学；g) ONION方法在过渡金属配合物上的校准和应用；H)过渡金属原子、离子和团簇的气相反应；I)过渡金属配合物反应和全均相催化循环；J)力场无能构象分析；K)摩擦和纳米摩擦学；L)计算神经科学；m)模式形成。一组快速、现代化的计算机工作站对于满足活跃的研究部门的计算需求至关重要。这样的“计算机网络”还可以作为新的理论代码和算法的开发环境，提供最先进的图形和可视化设施，并支持最先进的并行处理应用的研究。这些研究将对包括生物化学和材料科学在内的许多领域产生重大影响。

With support from the Major Research Instrumentation (MRI) Program, Emory University will acquire a computer system for computational chemistry and chemical physics. This equipment will enhance research in the following areas: a) computational studies of reactions of O+, N+, O2+, N2+ with neutral molecules; b) photodecomposition reactions of small gas phase molecules; c) interfacing multimode to electronic structure codes; d) hydrocarbon combustion; e) chemistry important to propulsion systems; e) gas-surface reactions on silicon; f) spectroscopy and dynamics of van der Waals complexes; g) calibration and applications of the ONION method to transition metal complexes; h) gas-phase reactions of transition metal atoms, ions and clusters; i) reactions of transition metal complexes and full homogeneous catalytic cycles; j) force-field energy-free conformational analysis; k) friction and nanotribology; l) computational neuroscience; and m) pattern formation. A cluster of fast, modern computer workstations is vital to serving the computing needs of active research departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing. These studies will have a significant impact in a number of areas, including biochemistry and materials sciences.