CRIF: Purchase of a Resource for Computational Chemistry

在化学研究仪器和设施-多用户仪器采购（CRIF）计划的支持下，华盛顿大学化学系将获得一组双处理器计算机服务器;一个文件服务器;交互式使用的工作站;以及一套全面的软件，安装在所要求的硬件和华盛顿大学科学并行计算中心的机器上。这一设备将加强若干领域的研究，包括：a）将贝叶斯概率理论应用于核磁共振数据分析的并行实施; B）溶胶-凝胶材料的多尺度建模; c）固态核磁共振中的化学位移计算; d）支持分子半导体同构掺杂实验的计算研究; e）分子电子电路元件的计算研究，并支持表面化学分析;和f）在壳交联的纳米颗粒的本体和域内的聚合物链结构和动力学的分子建模，也支持实验研究。该设备将通过现代计算化学的理论和实践教学来加强化学系的本科生和研究生教育。访问一个国家的最先进的计算设施与一个完整的化学软件将鼓励研究生和本科生研究人员发展与现代计算方法的专业知识，这将提高他们的化学概念的掌握，并有助于协同他们的实验研究计划。两个主要用户将开发集群优化的并行版本的软件，在核磁共振数据的分析非常有用。鉴于现代集群硬件的经济性，这些守则将得到广泛传播，并可能产生重大影响。最后，将在网上公布调查人员配置系统的经验以及所有讲习班和辅导材料;这将有助于其他地点的化学家获得和使用类似设施。

With support from the Chemistry Research Instrumentation and Facilities - Multiuser Instrument Acquisition (CRIF) Program, the Department of Chemistry at Washington University will acquire a cluster of dual-processor computer servers; a file server; workstations for interactive use; and a comprehensive suite of software to be installed both on the requested hardware plus on machines at the Washington University Center for Scientific Parallel Computing. This equipment will enhance research in a number of areas including a) parallel implementation of Bayesian probability theory applied to NMR data analysis; b) multi-scale modeling of sol-gel materials; c) chemical-shift computations in solid-state NMR; d) computational studies to support experiments on isostructural doping of molecular semiconductors; e) computational studies of molecular electronic circuit components and in support of surface chemical analyses; and f) molecular modeling of polymer chain structure and dynamics in the bulk and within domains of shell crosslinked nanoparticles, also in support of experimental studies. This equipment will enhance undergraduate and graduate education in the Chemistry Department through instruction in the theory and practice of modern computational chemistry. Access to a state-of-the-art computational facility with a complete range of chemistry software will encourage graduate and undergraduate researchers to develop expertise with modern computational methods, which will both enhance their mastery of chemical concepts and contribute synergistically to their experimental research programs. Two of the major users will develop cluster-optimized parallel versions of software of great utility in the analysis of NMR data. These codes will be broadly disseminated and could make major impacts, given the economy of modern cluster hardware. Lastly, the investigators' experiences configuring the system and all workshop and tutorial materials will be posted on the web; this will assist chemists at other sites in the acquisition and use of similar facilities.