Management of Web and Associated Grid Technologies for Quantum Chemistry Computation [chapter]

Kim K. Baldridge, Jerry P. Greenberg
2003 Lecture Notes in Computer Science  
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
more » ... ure 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.
doi:10.1007/3-540-44864-0_12 fatcat:yiegltlianfvxn6hhtrcxdyc34