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Over the last twenty years, the open source community has provided more and more software on which the world's High Performance Computing (HPC) systems depend for performance and productivity. The community has invested millions of dollars and years of effort to build key components. But although the investments in these separate software elements have been(More)
TeraGrid is a national-scale computational science facility supported through a partnership among thirteen institutions, with funding from the US National Science Foundation [1]. Initially created through a Major Research Equipment Facilities Construction (MREFC [2]) award in 2001, the TeraGrid facility began providing production computing, storage,(More)
Cyberinfrastructure (CI) is a broad term for the combination of high-performance computers, large-scale data storage, high speed networks, high-throughput instruments and sensor networks, and associated software that, as a ubiquitous, persistent infrastructure, is having, and will continue to have, a direct impact on scientific and engineering productivity.(More)
An ongoing US National Science Foundation-funded project, the Institute for Chemistry Literacy through Computational Science (ICLCS), involves instructing rural Illinois high school chemistry teachers in the educational uses of computation. The project's training helps participants become educational leaders and change agents. In this article, we report on(More)
Computational modelling is one of the most significant developments in the practice of scientific inquiry in the 20th century. During the past decade, advances in computing technologies have increased the speed of computers by a factor of 100; an increase of a factor of 1000 can be expected in the next decade. These advances have, however, come at a price,(More)
The dramatic differences between the properties of molecules formed from the late p-block elements of the first row of the periodic table (N-F) and those of the corresponding elements in subsequent rows is well recognized as the first row anomaly. Certain properties of the atoms, such as the relative energies and spatial extents of the ns and np orbitals,(More)
Over the last 20 years, the open-source community has provided more and more software on which the world's high-performance computing systems depend for performance and productivity. The community has invested millions of dollars and years of effort to build key components. However, although the investments in these separate software elements have been(More)
Density functional theory and ab initio methods have been used to calculate the structures and energies of minima and transition states for the reactions of methane coordinated to a transition metal. The reactions studied are reversible C-H bond activation of the coordinated methane ligand to form a transition metal methyl hydride complex and dissociation(More)