Upgrade of Computational Facility for Research and Teaching

在化学研究仪器和设施：多用户计划（CRIF:MU）的支持下，加州大学伯克利分校的化学学院将获得一个48节点的并行计算集群。该计算集群将被大量实验研究人员用于研究化学科学中的许多问题，包括有机和无机化学中的合成和反应机理、土壤化学及其与金属络合的关系、大分子结构分析中的质谱分析、非均相催化和化学物质在有机-无机界面上的吸附、液体的x射线吸收光谱、无机和聚合物半导体结构中的电子-核交叉弛豫和核自旋超极化。该计算集群将被校园内40多个研究小组使用，并将用于化学学院的本科课程，覆盖数百名本科生。此外，学院还将在一些拓展活动中使用这些设备，包括鼓励年轻女性探索数学和科学的“拓展你的视野”项目。学院计划通过一些现有的项目，通过远程访问，将计算机集群提供给当地的高中和社区大学的教师。计算化学是现代化学家武器库中的一种工具。实验研究人员需要获得使用这一强大科学工具的机会和培训。与实验相结合，计算化学方法允许化学家探索反应性和结构，这有助于理解实验数据。这笔拨款提供的基础设施将用于教学和培训广泛的计算化学科学家——从高中教师到博士后研究人员。

With support from the Chemistry Research Instrumentation and Facilities: Multiuser program (CRIF:MU), the College of Chemistry at the University of California, Berkeley will acquire a 48 node, parallel computing cluster. The computing cluster will be used by a large number of experimental researchers to study a number of problems in the chemical sciences, including synthesis and reaction mechanisms in organic and inorganic chemistry, soil chemistry and its relation to complexation of metals, mass spectrometry in the analysis of macromolecular structure, heterogeneous catalysis and the adsorption of chemical species at organic-inorganic interfaces, x-ray absorption spectroscopy of liquids, and electron-nuclear cross relaxation and nuclear spin hyperpolarization in inorganic and polymeric semiconductor structures. The computing cluster will be used by more than 40 research groups on campus, and it will be used in the undergraduate curriculum in the College of Chemistry, reaching hundreds of undergraduates. In addition, the College will use the equipment in a number of outreach activities, including the "Expanding Your Horizons" program, which encourages young women to explore math and science. The College plans on making the computer cluster available, through remote access, to local high school and community college teachers through a number of existing programs. Computational chemistry is a tool in the modern chemist's arsenal. Experimental researchers need access to and training in the use of this powerful scientific tool. In tandem with experiment, computational chemistry approaches allow chemists to explore reactivity and structure that can help make sense of experimental data. The infrastructure made available with this grant will be used in teaching and training a broad range of scientists in computational chemistry -- from high school teachers, to post-doctoral researchers.