Search Results - "Danilack, Aaron D."

A computational investigation into the kinetics of NO + CH2CCH and its effect on NO reduction by Danilack, Aaron D., Goldsmith, C. Franklin

“…A computational investigation into the kinetics of the NO + CH2CCH reaction is presented. The stationary points on the C3H3N1O1 potential energy surface are…”
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Diastereomers and Low-Temperature Oxidation by Danilack, Aaron D, Mulvihill, Clayton R, Klippenstein, Stephen J, Goldsmith, C. Franklin

“…Diastereomers have historically been ignored when building kinetic mechanisms for combustion. Low-temperature oxidation kinetics, which continues to gain…”
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Non-Boltzmann Effects in Chain Branching and Pathway Branching for Diethyl Ether Oxidation by Mulvihill, Clayton R, Danilack, Aaron D, Goldsmith, C. Franklin, Demireva, Maria, Sheps, Leonid, Georgievskii, Yuri, Elliott, Sarah N, Klippenstein, Stephen J

“…Low-temperature (LT) engine applications have several potential benefits, including reduced emissions and increased efficiency. Attaining these benefits…”
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Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design by Danilack, Aaron D., Dickson, Callum J., Soylu, Cihan, Fortunato, Mike, Rodde, Stephane, Munkler, Hagen, Hornak, Viktor, Duca, Jose S.

“…Covalent inhibition offers many advantages over non-covalent inhibition, but covalent warhead reactivity must be carefully balanced to maintain potency while…”
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A statistical model for the product energy distribution in reactions leading to prompt dissociation by Danilack, Aaron D., Goldsmith, C. Franklin

“…Direct dynamics calculations have been performed for three reactions: C3H8 + H  →  i-C3H7 + H2, C3H8 + H  →  n-C3H7 + H2, and C2H3 + O2  →  HCO + CH2O. The…”
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A statistical model for the product energy distribution in reactions leading to prompt dissociation by Danilack, Aaron D., Goldsmith, C. Franklin

“…Direct dynamics calculations have been performed for three reactions: C3H8 + H → i-C3H7 + H2, C3H8 + H → n-C3H7 + H2, and C2H3 + O2 → HCO + CH2O. The fraction…”
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Low-temperature oxidation of diethyl ether: Reactions of hot radicals across coupled potential energy surfaces by Danilack, Aaron D., Klippenstein, Stephen J., Georgievskii, Yuri, Goldsmith, C. Franklin

“…Electronic structure calculations and transition state theory are used to compute rate coefficients for the low-temperature oxidation of diethyl ether…”
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Non-Boltzmann Effects in Chain Branching and Pathway Branching for Diethyl Ether Oxidation by Mulvihill, Clayton R., Danilack, Aaron D., Goldsmith, C. Franklin, Demireva, Maria, Sheps, Leonid, Georgievskii, Yuri, Elliott, Sarah N., Klippenstein, Stephen J.

“…Low-temperature (LT) engine applications have several potential benefits, including reduced emissions and increased efficiency. Attaining these benefits…”
Get full text