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Ewa Papajak

Showing results (1-10 of 18) with videos related to

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Journal of Chemical Theory and Computation|November 26, 2015
Convergent Partially Augmented Basis Sets for Post-Hartree-Fock Calculations of Molecular Properties and Reaction Barrier HeightsEwa Papajak, Donald G Truhlar
Journal of Chemical Theory and Computation|November 28, 2015
Efficient Diffuse Basis Sets for Density Functional TheoryEwa Papajak, Donald G Truhlar
The Journal of Chemical Physics|August 18, 2012
What are the most efficient basis set strategies for correlated wave function calculations of reaction energies and barrier heights?Ewa Papajak, Donald G Truhlar
Journal of the American Chemical Society|October 9, 2009
Phase space prediction of product branching ratios: canonical competitive nonstatistical modelJingjing Zheng, Ewa Papajak, Donald G Truhlar
The Journal of Physical Chemistry Letters|December 25, 2015
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 StatePrasenjit Seal, Ewa Papajak, Donald G Truhlar
The Journal of Chemical Physics|January 28, 2012
Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanalPrasenjit Seal, Ewa Papajak, Tao Yu, et al.
The Journal of Chemical Physics|September 18, 2012
Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanalEwa Papajak, Prasenjit Seal, Xuefei Xu, et al.
Physical Chemistry Chemical Physics : PCCP|February 23, 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 anharmonicityXuefei Xu, Ewa Papajak, Jingjing Zheng, et al.
The Journal of Physical Chemistry. A|October 2, 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 anharmonicityXuefei Xu, Tao Yu, Ewa Papajak, et al.
Journal of Chemical Theory and Computation|November 27, 2015
Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZEwa Papajak, Hannah R Leverentz, Jingjing Zheng, et al.
Pageof 2

Showing results (1-10 of 18) with videos related to

Sort By:
Pageof 2
Journal of Chemical Theory and Computation|November 26, 2015
Convergent Partially Augmented Basis Sets for Post-Hartree-Fock Calculations of Molecular Properties and Reaction Barrier HeightsEwa Papajak, Donald G Truhlar
Journal of Chemical Theory and Computation|November 28, 2015
Efficient Diffuse Basis Sets for Density Functional TheoryEwa Papajak, Donald G Truhlar
The Journal of Chemical Physics|August 18, 2012
What are the most efficient basis set strategies for correlated wave function calculations of reaction energies and barrier heights?Ewa Papajak, Donald G Truhlar
Journal of the American Chemical Society|October 9, 2009
Phase space prediction of product branching ratios: canonical competitive nonstatistical modelJingjing Zheng, Ewa Papajak, Donald G Truhlar
The Journal of Physical Chemistry Letters|December 25, 2015
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 StatePrasenjit Seal, Ewa Papajak, Donald G Truhlar
The Journal of Chemical Physics|January 28, 2012
Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanalPrasenjit Seal, Ewa Papajak, Tao Yu, et al.
The Journal of Chemical Physics|September 18, 2012
Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanalEwa Papajak, Prasenjit Seal, Xuefei Xu, et al.
Physical Chemistry Chemical Physics : PCCP|February 23, 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 anharmonicityXuefei Xu, Ewa Papajak, Jingjing Zheng, et al.
The Journal of Physical Chemistry. A|October 2, 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 anharmonicityXuefei Xu, Tao Yu, Ewa Papajak, et al.
Journal of Chemical Theory and Computation|November 27, 2015
Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZEwa Papajak, Hannah R Leverentz, Jingjing Zheng, et al.
Pageof 2