Tag: bond dissociation energy

Prediction of gas-phase homolytic bond dissociation energies at near chemical accuracy with sub-second computational cost, Peter C. St. John^†, Yanfei Guan, Yeonjoon Kim, Seonah Kim^†, Robert S. Paton^†, Nature Comm., 11, 2328 (2020).

Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules, Peter St. John^†, Yanfei Guan, Yeonjoon Kim, Brian D. Etz, Seonah Kim^†, Robert S. Paton^†, Scientific Data, 7, 244 (2020).

Sooting tendencies of aromatic hydrocarbons with oxygen- containing side-chains, Brian P. Beekley, Charles S. McEnally, Peter C. St. John, Seonah Kim, Abhishek Jain, Hyunguk Kwon, Yuan Xuan, Lisa D. Pfefferle, ESSCI (Eastern States Section of the Combustion Institute) Spring 2018, Proceedings of the Combustion Institute.

Computational Study of Bond Dissociation Enthalpies for a Large Range of Native and Modified Lignins, Seonah Kim, Stephen C. Chmely Mark R. Nimlos, Yannick J. Bomble, Thomas D. Foust, R. S. Paton, and Gregg T. Beckham, J. Phys. Chem. Lett. 2, 2846-2852 (2011).