Ewa Papajak
University of Minnesota
20 Papers
173 Citations
Ewa Papajak is an academic researcher from University of Minnesota. The author has contributed to research in topics: Anharmonicity & Basis function. The author has an hindex of 17, co-authored 19 publications. Previous affiliations of Ewa Papajak include University of Łódź & Ames Research Center.
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Papers
Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions.
TL;DR: It is found that minimal augmentation is almost always enough for density functional theory (DFT) when applied to ionization potentials, electron affinities, atomization energies, barrier heights, and hydrogen-bond energies.
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Direct observation and kinetics of a hydroperoxyalkyl radical (QOOH)
John D. Savee,Ewa Papajak,Brandon Rotavera,Haifeng Huang,Arkke J. Eskola,Oliver Welz,Leonid Sheps,Craig A. Taatjes,Judit Zádor,David L. Osborn +9 more
TL;DR: The study explores the influence of the hydrocarbon's unsaturation on the stability of QOOH, which has implications for both combustion and tropospheric oxidation chemistry, and reports direct detection of a long-postulated piece of the puzzle, a so-calledQOOH intermediate.
160
Efficient Diffuse Basis Sets for Density Functional Theory
Ewa Papajak,Donald G. Truhlar +1 more
TL;DR: Tests show that the previously proposed "minimally augmented" basis sets are as accurate as the aug-cc-pV(x+d)Z ones for density functional calculations, but the computational cost savings are a factor of about two to seven.
145
What are the most efficient basis set strategies for correlated wave function calculations of reaction energies and barrier heights
Ewa Papajak,Donald G. Truhlar +1 more
TL;DR: This work studies several approaches for estimating accurate reaction energies and barrier heights from post-Hartree-Fock electronic structure calculations and tests the scheme of adding a higher-order correction to MP2 results.
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 Conformations of the Transition State
TL;DR: The results indicate that neglect of multi-structural anharmonicity would lead to errors of factors of 0.3, 46, and 171 at 200, 1000, and 2400 K for this reaction.
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