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Raymond Bair
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Ab initio studies of the X-ray absorption edge in copper complexes. I. Atomic Cu 2+ and Cu (II) Cl 2
RA Bair, WA Goddard III
Physical Review B 22 (6), 2767, 1980
3441980
Teragrid: Analysis of organization, system architecture, and middleware enabling new types of applications
C Catlett, WE Allcock, P Andrews, R Aydt, R Bair, N Balac, B Banister, ...
IOS press, 2008
2072008
Theoretical studies of the reactions of HCN with atomic hydrogen
RA Bair, TH Dunning Jr
The Journal of chemical physics 82 (5), 2280-2294, 1985
1231985
Ab initio studies of the structures of peroxides and peroxy radicals
RA Bair, WA Goddard III
Journal of the American Chemical Society 104 (10), 2719-2724, 1982
1091982
Theoretical studies of the energetics and mechanisms of chemical reactions: abstraction reactions
TH Dunning Jr, LB Harding, RA Bair, RA Eades, RL Shepard
The Journal of Physical Chemistry 90 (3), 344-356, 1986
881986
An Ab initio determination of the rate constant for H2 + CN → H + HCN
AF Wagner, RA Bair
International journal of chemical kinetics 18 (4), 473-486, 1986
751986
Theoretical studies of the ground and excited states of a model of the active site in oxidized and reduced rubredoxin
RA Bair, WA Goddard III
Journal of the American Chemical Society 100 (18), 5669-5676, 1978
581978
A Numerical Investigation on Scalability and Grid Convergence of Internal Combustion Engine Simulations
S Som, D Longman, S Aithal, R Bair, M Garcia, S Quan, KJ Richards, ...
SAE 2013 World Congress & Exhibition, 2013
562013
From NWChem to NWChemEx: Evolving with the computational chemistry landscape
K Kowalski, R Bair, NP Bauman, JS Boschen, EJ Bylaska, J Daily, ...
Chemical reviews 121 (8), 4962-4998, 2021
522021
Quantum chemical calculations using the Floating Point Systems, Inc. Model 164 attached processor
R Shepard, RA Bair, RA Eades, AF Wagner, MJ Davis, LB Harding, ...
International Journal of Quantum Chemistry 24 (S17), 613-622, 1983
371983
HPC and Grids in Action
C Catlett, P Andrews, R Bair
Advances in Parallel Computing, 2007
342007
TeraGrid: analysis of organization, system architecture, and middleware enabling new types of applications, HPC and grids in action
C Catlett, WE Allcock, P Andrews, R Aydt, R Bair, N Balac
Advances in Parallel Computing. L. Grandinetti, editor. IOS Press, Amsterdam, 2007
262007
Theoretical studies of the oxidized and reduced states of a model for the active site of rubredoxin
RA Bair, WA Goddard III
Journal of the American Chemical Society 99 (10), 3505-3507, 1977
231977
Development and use of a virtual NMR facility
KA Keating, JD Myers, JG Pelton, RA Bair, DE Wemmer, PD Ellis
Journal of Magnetic Resonance 143 (1), 172-183, 2000
192000
Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer
KM Pelzer, Á Vázquez-Mayagoitia, LE Ratcliff, S Tretiak, RA Bair, SK Gray, ...
Chemical Science 8 (4), 2597-2609, 2017
172017
Quantum chemistry with an attached processor
RA Bair, TH Dunning Jr
Journal of computational chemistry 5 (1), 44-55, 1984
171984
Computational materials science and chemistry: accelerating discovery and innovation through simulation-based engineering and science
G Crabtree, S Glotzer, B McCurdy, J Roberto
USDOE Office of Science (SC)(United States), 2010
122010
A decadal DOE plan for providing exascale applications and technologies for DOE mission needs
R Stevens, A White, P Beckman, R Bair, J Hack, J Nichols, A Geist, ...
Presentation at Advanced Simulation and Computing Principal Investigators …, 2010
112010
High performance computing and grids in action
C Catlett, WE Allcock, P Andrews, R Aydt, R Bair, N Balac, B Banister, ...
HPC and Grids in Action, IOS Press Advances in Parallel Computing series …, 2007
102007
Object data models for shared molecular structures
D Maier, JB Cushing, DM Hansen, GD Purvis, RA Bair, DM DeVaney, ...
ASTM SPECIAL TECHNICAL PUBLICATION 1214, 32-32, 1994
81994
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