Integrating Experimental and Computational Studies Unravels the Ga Species Responsible for Enhancing Alkene Production during Catalytic Upgrading of Biomass Pyrolysis Vapors over Ga/ZSM-5

Integrating Experimental and Computational Studies Unravels the Ga Species Responsible for Enhancing Alkene Production during Catalytic Upgrading of Biomass Pyrolysis Vapors over Ga/ZSM-5, Kristiina Iisa, Yeonjoon Kim, Kellene A. Orton, David J. Robichaud, Rui Katahira, Michael J. Watson, Mark R. Nimlos, Joshua A. Schaidle, Calvin Mukarakate, and Seonah Kim, Green Chem., 22, 2403-2418 (2020) (cover page, 2020 Green Chemistry Hot Articles)

In-situ hydrogenation of bio-oil/bio-oil phenolic compounds with secondary alcohols over a synthesized mesoporous Ni/CeO2 catalyst

In-situ hydrogenation of bio-oil/bio-oil phenolic compounds with secondary alcohols over a synthesized mesoporous Ni/CeO2 catalyst, Hoda Shafaghat, Yiu Fai Tsang, Jong-Ki Jeon, Ji Man Kim, Youri Park, Yeonjoon Kim, Seonah Kim, Young-Kwon Park, Chemical Engineering Journal, 382, 122912 (2020)

Prediction of gas-phase homolytic bond dissociation energies at near chemical accuracy with sub-second computational cost

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, 10.26434/chemrxiv.10052048 (2019) and Nature Comm., 11, 2328 (2020).

Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules

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).

A perspective on biomass-derived biofuels: from catalyst design principles to fuel properties

A perspective on biomass-derived biofuels: from catalyst design principles to fuel properties, Yeonjoon Kim, Anna E. Thomas, David J. Robichaud, Kristiina Iisa, Peter C. St. John, Brian D. Etz, Gina M. Fioroni, Abhijit Dutta, Robert L. McCormick, Calvin Mukarakate, Seonah Kim, J. Haz. Mat., 400, 5, 123198 (2020).

Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations To Investigate Soot-Relevant Reaction Pathways for Hexylamine Isomers

Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations To Investigate Soot-Relevant Reaction Pathways for Hexylamine Isomers, Hyunguk Kwon, Brian D. Etz, Matthew J. Montgomery, Richard Messerly, Sharmin Shabnam, Shubham Vyas, Adri C. T. van Duin, Charles S. McEnally, Lisa D. Pfefferle, Seonah Kim, and Yuan Xuan, J. Phys. Chem. A, 124, 4290-4304 (2020)

Prediction of Hydroxymethylfurfural Yield in Glucose Conversion through Investigation of Lewis Acid and Organic Solvent Effects

Prediction of Hydroxymethylfurfural Yield in Glucose Conversion through Investigation of Lewis Acid and Organic Solvent Effects, Yeonjoon Kim, Ashutosh Mittal, David J. Robichaud, Heidi M. Pilath, Brian D. Etz, Peter C. St. John, David K. Johnson, and Seonah Kim, ACS Catalysis, 10, 24, 14707-14721 (2020).

Isotopic Studies for Tracking Biogenic Carbon during Co-processing of Biomass and Vacuum Gas Oil

Isotopic Studies for Tracking Biogenic Carbon during Co-processing of Biomass and Vacuum Gas Oil, Calvin Mukarakate, Kellene Orton, Yeonjoon Kim, Stefano Dell’Orco, Carrie A Farberow, Seonah Kim, Michael J Watson, Robert Baldwin and Kim Magrini, ACS Sustainable Chem. Eng., 8, 7, 2652-2664 (2020)

Towards quantitative prediction of ignition-delay-time sensitivity on fuel-to-air equivalence-ratio

Towards quantitative prediction of ignition-delay-time sensitivity on fuel-to-air equivalence-ratio, Richard A. Messerly, Mohammad J. Rahimi, Peter C. St. John, Jon H. Luecke, Ji-Woong Park, Nabila A. Huq, Thomas D. Foust, Tianfeng Lu, Bradley T. Zigler, Robert L. McCormick, Seonah Kim, Combustion and Flame, 214, 103-115 (2020).

Performance-Advantaged Ether Diesel Bioblendstock Production by a priori Design

Performance-Advantaged Ether Diesel Bioblendstock Production by a priori Design, Nabila A. Huq, Xiangchen Huo, Glenn R. Hafenstine, Stephen M. Tifft, Jim Stunkel, Earl D. Christensen, Gina M. Fioroni, Lisa Fouts, Robert L. McCormick, Matthew R. Wiatrowski, Mary J. Biddy, Teresa L. Alleman, Raynella M. Connatser, Michael D. Kass, Patrick A. Cherry, Charles S. McEnally, Lisa D. Pfefferle, Peter St. John, Seonah Kim, Derek R. Vardon, 116 (52) 26421-26430, PNAS (2019).