Ewa Papajak

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"Ewa Papajak "
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Donald G. Truhlar grad student 2012 UMN
 (Electronic Structure Theory and Multi-Structural Statistical Thermodynamics for Computational Chemical Kinetics.)
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Publications

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Savee JD, Papajak E, Rotavera B, et al. (2015) Carbon radicals. Direct observation and kinetics of a hydroperoxyalkyl radical (QOOH). Science (New York, N.Y.). 347: 643-6
Seal P, Papajak E, Truhlar DG. (2012) 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. The Journal of Physical Chemistry Letters. 3: 264-71
Alecu IM, Zheng J, Papajak E, et al. (2012) Biofuel combustion. Energetics and kinetics of hydrogen abstraction from carbon-1 in n-butanol by the hydroperoxyl radical calculated by coupled cluster and density functional theories and multistructural variational transition-state theory with multidimensional tunneling. The Journal of Physical Chemistry. A. 116: 12206-13
Xu X, Yu T, Papajak E, et al. (2012) Multistructural variational transition state theory: kinetics of the hydrogen abstraction from carbon-2 of 2-methyl-1-propanol by hydroperoxyl radical including all structures and torsional anharmonicity. The Journal of Physical Chemistry. A. 116: 10480-7
Papajak E, Seal P, Xu X, et al. (2012) Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal. The Journal of Chemical Physics. 137: 104314
Papajak E, Truhlar DG. (2012) What are the most efficient basis set strategies for correlated wave function calculations of reaction energies and barrier heights? The Journal of Chemical Physics. 137: 064110
Xu X, Papajak E, Zheng J, et al. (2012) Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity. Physical Chemistry Chemical Physics : Pccp. 14: 4204-16
Seal P, Papajak E, Yu T, et al. (2012) Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanal. The Journal of Chemical Physics. 136: 034306
Papajak E, Truhlar DG. (2011) Convergent Partially Augmented Basis Sets for Post-Hartree-Fock Calculations of Molecular Properties and Reaction Barrier Heights. Journal of Chemical Theory and Computation. 7: 10-18
Papajak E, Zheng J, Xu X, et al. (2011) Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions. Journal of Chemical Theory and Computation. 7: 3027-34
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