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Edee Wiziecki, Jay Mashl give talk on ICLCS to Monash University, Australia


On Sept. 2, NSCA staffers Edee Wiziecki and Jay Mashl gave a presentation on the Institute for Chemistry Literacy through Computational Science to Monash University in Austrailia via videoconference. Edee is the co-principal investigator and project director for ICLCS; Jay is an NCSA research scientist and lead ICLCS instructor.

The Institute for Chemistry Literacy through Computational Science (ICLCS) is a five-year NSF-funded project to bring research-level computational chemistry tools to pre-college and college classrooms. Over the past four years, we have collected data from standardized tests that show we are positively impacting pre-college student achievement by enhancing the content knowledge and pedagogy of their teachers (ICLCS Fellows). And, we have growing numbers of undergraduate students at Illinois using our resources in their chemistry courses. One of the computational tools used by our program's fellows and their high-school students is WebMO, a web-based interface to quantum chemistry software, such as Gaussian and GAMESS that empowers users to construct and visualize molecules and to obtain various properties. The primary advantage of the web interface is that inputs are generated and output files are parsed automatically, helping to hide the complexities of handling data, thereby enabling the users to focus on the chemistry content and enhancing the learning experience. In order to meet the computational demand imposed by potentially thousands of students and other users simultaneously, a number of design challenges in service availability, throughput, and scalability where needed to be solved. The result was the development of a highly scalable, high-performance computing prototype configuration utilizing virtual machine technology for hosting a modified version of WebMO. In this talk we will present some of the details of the underlying architecture and also ways in which it has been used at workshops and in classrooms.