Facility Reconfiguration for Computational Chemistry in Research and Teaching

点击翻译按钮获取中文摘要

With support from the Chemistry Research Instrumentation and Facilities (CRIF) Program, the Department of Chemistry at the University of California in Berkeley will upgrade its computational chemistry facility. This equipment will enhance research in a number of areas including the study of reaction mechanisms and dynamics, structural biology, spectroscopy, enzyme catalysis, coordination chemistry and environmental chemistry. The reconfiguration of this facility is also tied to a curriculum development initiative, e.g., the faculty will offer in-facility mini courses, and the equipment will be used in modern computational and molecular modeling methods in undergraduate and graduate courses. 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 wide number of areas, including biochemistry and environmental chemistry.