Management of web and associated grid technologies for quantum chemistry computation

Abstract

We present a description of our ongoing efforts to utilize the services provided over the World Wide Web to advance the field of computational quantum chemistry utilized for detailed study of the electronic structure and properties of molecular systems, as well as the dissemination of results both for research and education. There are several facets of these efforts: (1) development of a computational chemistry web portal (2) development of an XML schema based on output data of electronic structure software, and (3) development of database and associated query tools that will serve as a basis for storage, retrieval, and manipulation of QM data in uniquely new ways. These efforts are distinctly coupled together through our creation of a "workflow" of web services, using grid resources. © Springer-Verlag Berlin Heidelberg 2003.