Thom H. Dunning

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Jack Dongarra, Pete Beckman, Terry Moore, Patrick Aerts, Giovanni Aloisio, Jean-­‐Claude Andre, David Barkai, Jean-­‐Yves Berthou, Taisuke Boku, Bertrand Braunschweig, Franck Cappello, Barbara Chapman, Xuebin Chi, Alok Choudhary, Sudip Dosanjh, Thom Dunning, Sandro Fiore, Al Geist, Bill Gropp, Robert Harrison, Mark Hereld, Michael Heroux, Adolfy Hoisie, Koh(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)
Valence correlation consistent and augmented correlation consistent basis sets have been determined for the third row, main group atoms gallium through krypton. The methodology, originally developed for the first row atoms, was first applied to the selenium atom, resulting in the expected natural groupings of correlation functions ~although higher angular(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)
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)
To gain new insight into the nature of hypervalency, we have characterized the bonding across the entire SF(n) sequence (n = 1-6) with high-level quantum chemical theory (multireference configuration interaction and coupled cluster calculations using correlation consistent basis sets). In contrast to most previous studies, this work examined both the stable(More)
Early flowtube studies showed that (CH(3))(2)S (DMS) reacted very rapidly with F(2); hydrogen sulfide (H(2)S), however, did not. Recent crossed molecular beam studies found no barrier to the reaction between DMS and F(2) to form CH(2)S(F)CH(3) + HF. At higher collision energies, a second product channel yielding (CH(3))(2)S-F + F was identified. Both(More)
Based on detailed, high level ab initio calculations on a number of halogenated compounds of second row, late p-block elements, the SF(n), ClF(n), PFn, SCl(n), and SF(n)Cl families, we found that a new type of bond--the recoupled pair bond--accounts for the ability of these elements to form hypervalent, or hypercoordinated, compounds. Hypervalent molecules(More)