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E. Papajak
E. Papajak
NASA Ames Research Center
Verified email at nasa.gov
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Year
Perspectives on basis sets beautiful: Seasonal plantings of diffuse basis functions
E Papajak, J Zheng, X Xu, HR Leverentz, DG Truhlar
Journal of chemical theory and computation 7 (10), 3027-3034, 2011
6792011
Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ
E Papajak, HR Leverentz, J Zheng, DG Truhlar
Journal of chemical theory and computation 5 (5), 1197-1202, 2009
2992009
Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation
J Zheng, T Yu, E Papajak, IM Alecu, SL Mielke, DG Truhlar
Physical Chemistry Chemical Physics 13 (23), 10885-10907, 2011
2462011
Convergent partially augmented basis sets for post-hartree− fock calculations of molecular properties and reaction barrier heights
E Papajak, DG Truhlar
Journal of chemical theory and computation 7 (1), 10-18, 2011
2332011
Efficient diffuse basis sets for density functional theory
E Papajak, DG Truhlar
Journal of chemical theory and computation 6 (3), 597-601, 2010
1782010
Direct observation and kinetics of a hydroperoxyalkyl radical (QOOH)
JD Savee, E Papajak, B Rotavera, H Huang, AJ Eskola, O Welz, L Sheps, ...
Science 347 (6222), 643-646, 2015
1572015
What are the most efficient basis set strategies for correlated wave function calculations of reaction energies and barrier heights?
E Papajak, DG Truhlar
The Journal of Chemical Physics 137 (6), 2012
842012
Kinetics of the hydrogen abstraction from carbon-3 of 1-butanol by hydroperoxyl radical: Multi-structural variational transition-state calculations of a reaction with 262 …
P Seal, E Papajak, DG Truhlar
The journal of physical chemistry letters 3 (2), 264-271, 2012
752012
Biofuel Combustion. Energetics and Kinetics of Hydrogen Abstraction from Carbon-1 in n-Butanol by the Hydroperoxyl Radical Calculated by Coupled Cluster and …
IM Alecu, J Zheng, E Papajak, T Yu, DG Truhlar
The Journal of Physical Chemistry A 116 (50), 12206-12213, 2012
512012
Phase space prediction of product branching ratios: canonical competitive nonstatistical model
J Zheng, E Papajak, DG Truhlar
Journal of the American Chemical Society 131 (43), 15754-15760, 2009
512009
Products of Criegee intermediate reactions with NO 2: experimental measurements and tropospheric implications
RL Caravan, MAH Khan, B Rotavera, E Papajak, IO Antonov, MW Chen, ...
Faraday Discussions 200, 313-330, 2017
482017
Pressure-Dependent Competition among Reaction Pathways from First- and Second-O2 Additions in the Low-Temperature Oxidation of Tetrahydrofuran
IO Antonov, J Zádor, B Rotavera, E Papajak, DL Osborn, CA Taatjes, ...
The Journal of Physical Chemistry A 120 (33), 6582-6595, 2016
482016
Multi-structural variational transition state theory: kinetics of the 1, 5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional …
X Xu, E Papajak, J Zheng, DG Truhlar
Physical Chemistry Chemical Physics 14 (12), 4204-4216, 2012
382012
Multistructural variational transition state theory: Kinetics of the hydrogen abstraction from carbon-2 of 2-methyl-1-propanol by hydroperoxyl radical including all structures …
X Xu, T Yu, E Papajak, DG Truhlar
The Journal of Physical Chemistry A 116 (43), 10480-10487, 2012
282012
Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanal
P Seal, E Papajak, T Yu, DG Truhlar
The Journal of Chemical Physics 136 (3), 2012
232012
Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal
E Papajak, P Seal, X Xu, DG Truhlar
The Journal of Chemical Physics 137 (10), 2012
212012
Mechanism of the Reaction Catalyzed by dl-2-Haloacid Dehalogenase As Determined from Kinetic Isotope Effects
E Papajak, RA Kwiecień, J Rudziński, D Sicińska, R Kamiński, ...
Biochemistry 45 (19), 6012-6017, 2006
212006
Proton Abstraction from DMEn···X+ by OH, O2, and XO2, for X = Li, Na, and K: Implications for Li–O2 Batteries
CW Bauschlicher Jr, E Papajak, JB Haskins, JW Lawson
The Journal of Physical Chemistry A 123 (23), 4942-4947, 2019
32019
Electronic structure calculations of NO potential curves and associative ionization (AI) cross sections and their impact on atmospheric entry modeling
E Papajak, DW Schwenke, W Huo, R Jaffe
APS Annual Gaseous Electronics Meeting Abstracts, FW4. 005, 2023
22023
Improved chemistry and attenuation in plasma models for communication blackout simulation during Mars 2020 entry
E Papajak, T Hedges, C Naughton, D Saunders
AIAA SCITECH 2024 Forum, 1647, 2024
2024
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