R
Raymond A. Bair
Researcher at Argonne National Laboratory
Publications - 13
Citations - 304
Raymond A. Bair is an academic researcher from Argonne National Laboratory. The author has contributed to research in topics: Floating point & Reaction rate. The author has an hindex of 6, co-authored 13 publications receiving 280 citations.
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Journal ArticleDOI
Theoretical studies of the reactions of HCN with atomic hydrogen
Raymond A. Bair,Thom H. Dunning +1 more
TL;DR: In this paper, a comprehensive theoretical study has been made of the energetics of the important pathways involved in the reaction of hydrogen atoms with hydrogen cyanide, including the hydrogen abstraction reaction and the hydrogen addition reaction.
Journal ArticleDOI
Theoretical studies of the energetics and mechanisms of chemical reactions: abstraction reactions
TL;DR: In this article, the authors present a series of prototypical chemical reactions (O + H/sub 2/, H + HX, CH + H+sub 2/+CN, H+HCO, OH+H/sub/2/H, H + HCN, and HCN/H/HCO) with very early transition states, and a sampling of studies of simple abstraction reactions carried out in the Theoretical Chemistry Group at ANL.
Journal ArticleDOI
An Ab initio determination of the rate constant for H2 + CN → H + HCN
Albert F. Wagner,Raymond A. Bair +1 more
TL;DR: In this paper, the reactants, products, and saddle point for the reaction H2 + CN H + HCN have been studied by ab initio calculations and compared directly to available measurements and indirectly to experimental rateconstants.
Proceedings ArticleDOI
A Numerical Investigation on Scalability and Grid Convergence of Internal Combustion Engine Simulations
Sibendu Som,Douglas E. Longman,Shashi M. Aithal,Raymond A. Bair,Marta García,Shaoping Quan,Keith Richards,P. K. Senecal,Tushar A. Shethaji,Marcus Weber +9 more
Journal ArticleDOI
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape
Karol Kowalski,Raymond A. Bair,Nicholas P. Bauman,Jeffery S. Boschen,Eric J. Bylaska,Jeff Daily,Wibe A. de Jong,Thom H. Dunning,Niranjan Govind,Robert W. Harrison,Murat Keçeli,Kristopher Keipert,Sriram Krishnamoorthy,Suraj Kumar,Erdal Mutlu,Bruce J. Palmer,Ajay Panyala,Bo Peng,Ryan M. Richard,T. P. Straatsma,Peter V. Sushko,Edward F. Valeev,Marat Valiev,Hubertus J. J. van Dam,Jonathan M. Waldrop,David B. Williams-Young,Chao Yang,Marcin Zalewski,Theresa L. Windus +28 more
TL;DR: In this paper, a review explores the challenges and some of the solutions in transforming software from the terascale to the petascale and now to the upcoming exascale computers, highlighting the early codesign projects to take advantage of massively parallel computers and emerging software standards to enable large scientific challenges to be tackled.