General atomic and molecular electronic structure system
Journal of Computational Chemistry
Future Generation Computer Systems - Special issue on metacomputing
SOAP: Cross Platform Web Service Development Using XML
SOAP: Cross Platform Web Service Development Using XML
Computing in Science and Engineering
The GridPort Toolkit: A System for Building Grid Portals
HPDC '01 Proceedings of the 10th IEEE International Symposium on High Performance Distributed Computing
IBM Journal of Research and Development
Management of web and associated grid technologies for quantum chemistry computation
ICCS'03 Proceedings of the 2003 international conference on Computational science
Performance modeling for dynamic algorithm selection
ICCS'03 Proceedings of the 2003 international conference on Computational science
Interactive real-time 3d visualization of grid portal for quantum mechanics
ICCSA'06 Proceedings of the 6th international conference on Computational Science and Its Applications - Volume Part I
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High performance computing, storage, visualization, and database infrastructures are increasing geometrically in complexity as scientists move towards grid-based computing. While this is natural, it has the effect of pushing computational capabilities beyond the reach of scientists because of the time needed to harness the infrastructure. Hiding the complexity of networked resources becomes essential if scientists are to utilize them effectively. In this work, we describe our efforts to integrate various computational chemistry components into a scientific computing environment. We briefly describe improvements we have made to individual components of the chemistry environment as well as future directions, followed by a more in-depth discussion of our strategy for integration into a grid workflow environment based on web services, which enables access to remote resources while shielding users from the complexities of the grid infrastructures. A preliminary schema for storing data obtained from computational chemistry calculations is also described.