Publications

2024

  1. Predicting homopolymer and copolymer solubility through machine learning, Christopher D. Stubbs, Yeonjoon Kim, Ethan C. Quinn, Raúl Pérez-Soto, Eugene Y.-X. Chen, and Seonah Kim, Digital Discovery (Submitted, 2024)

  2. Understanding the effects of structural isomers on the combustion characteristics of dibutyl ether isomers, Nimal Naser, Samah Y. Mohamed, Gina M. Fioroni, Seonah Kim, and Robert L. McCormick, Energy & Fuels (Submitted, 2024)

  3. The Sooting Behavior of Lactones as Sustainable Fuels. Zhanhong Xiang, Mehmet Acikel, Collin Hansen, Ga-un Jeong, Raul Perez-Soto, David Want, Vivian Whoriskey, Seonah Kim, Charles McEnally, Lisa Pfefferle, ChemRxiv (https://doi.org/10.26434/chemrxiv-2024-lnc5x), Sustainable Energy & Fuels (Accepted, 2024)

  4. High-Pressure Rate Rules for Ether Alkylperoxy Radical Isomerization, Mohamed, Samah; Kim, Yeonjoon; Fioroni, Gina; Kim, Seonah; McCormick, Robert, J. Phys. Chem. A., (Accepted, 2024)

  5. Design Green Chemicals by Predicting Vaporization Properties Using Explainable Graph Attention Networks, Yeonjoon Kim, Jaeyoung Cho, Hojin Jung, Lydia E. Meyer, Gina M. Fioroni, Christopher D. Stubbs, Keunhong Jeong, Robert L. McCormick, Peter C. St. John, Seonah Kim†, Green Chem., 26, 10247 - 10264 (2024)     Picture1

  6. Sooting tendencies: Combustion science for designing sustainable fuels with improved properties, Lisa D. Pfefferle, Seonah Kim, Sabari Kumar, Charles S. McEnally, Raul Perez-Soto, Zhanhong Xiang, Yuan Xuan, Proc. Comb. Inst., 40, 1-4, 105750 (2024)

  7. Experimental and numerical study of the decomposition, product spectrum, and sooting properties of adamantane fuels, Ga-Un Jeong, Zhanhong Xiang, Sabari Kumar, Collin Hansen, Adri van Duin, Seonah Kim, Charles S. McEnally, Lisa D. Pfefferle, Yuan Xuan, Fuel, 378, 132886 (2024)

  8. Fuel property evaluation of unique fatty acid methyl esters containing β-hydroxy esters from engineered microorganisms, Robert L. McCormick, Gina M. Fioroni, Samah Y. Mohamed, Nimal Naser, Teresa L. Alleman, Seonah Kim, Ziyu Wang, Ying Lin, Yiguang Ju, Kenneth Kar, Fuel Comm., 19, 100120 (2024)

  9. Sooting Tendency of Substituted Aromatic Oxygenates: The Role of Functional Groups and Positional Isomerism in Vanillin Isomers, Hojin Jung, Jaeyoung Cho, Yeonjoon Kim, Zhanhong Xiang, Sabari Kumar, Piper Barnard, Charles S. McEnally, Lisa D. Pfefferle, Seonah Kim, Proc. Comb. Inst.40, 1-4, 105669 (2024)

  10. Designing solvent systems using self-evolving solubility databases and graph neural networks, Yeonjoon Kim, Hojin Jung, Sabari Kumar, Robert S. Paton, Seonah Kim†, Chem. Sci., 15, 923-939 (2024) ChemSciPick

  11. Simple and Efficient Enantioselective α-Deuteration Method of α-Amino Acids without External Chiral Sources, Soojun Park, Jae Hyun Kim, Dongjun Kim, Yeonjoon Kim, Seonah Kim, and Sanghee Kim, JACS Au, 4, 6, 2246-2251 (2024)

  12. Accelerated chemical science with AI, Seoin Back, Alán Aspuru-Guzik, Michele Ceriotti, Ganna Gryn'ova, Bartosz Grzybowski, Geun Ho Gu, Jason Hein, Kedar Hippalgaonkar, Rodrigo Hormázabal, Yousung Jung, Seonah Kim, Woo Youn Kim, Seyed Mohamad Moosavi, Juhwan Noh, Changyoung Park, Joshua Schrier, Philippe Schwaller, Tejs Vegge, O.Anatole Von Lilienfeld, Aron Walsh, Digital Discovery, 3, 23–33 (2024) <strong>Accelerated chemical science with AI</a></strong>

  13. An Experimental and Chemical Kinetic Modeling Study of 4-Butoxyheptane Combustion, Sean P. Cooper, Nimal Naser, Tanusree Chatterjee, Yeonjoon Kim, Goutham Kukkadapu, Gina M. Fioroni, Seonah Kim, Olivier Mathieu, William J Pitz, Robert McCormick, Eric L. Peterson, Combustion and Flame, 267, 113568 (2024)

2023

  1. Effect of the β-hydroxy group on ester reactivity: Combustion kinetics of methyl hexanoate and 3-hydroxyhexanoate.  Samah Y. Mohamed, Nimal Naser, Gina Fioroni, Jon Luecke, Yeonjoon Kim, Peter C. St. John, Robert McCormick, Seonah Kim, Combustion and Flame, 258, 2, 113071 (2023)

  2. A Machine Learning Model for Automated Prediction of Bio-Oil Composition from Molecular Beam Mass Spectra, Mohammed Jabed, Yeonjoon Kim, Clark Yarbrough, Anne Harman-Ware, Jessica Olstad, Reinhard Seiser, Cheyenne Paeper, Anne Starace, Seonah Kim, ACS Sustainable Chemistry and Engineering, 11, 32, 11912-11923 (2023)   picture1

  3. Designing high-performance fuels through graph neural networks for predicting cetane number of multicomponent surrogate mixtures. Yeonjoon Kim, Sabari Kumar, Jaeyoung Cho, Nimal Naser, Wonjong Ko, Peter C. St. John, Robert L. McCormick, Seonah Kim, SAE Technical Paper No. 2023-32-0052 (2023)

  4. Expansion of Bond Dissociation Prediction with Machine Learning to Medicinally and Environmentally Relevant Chemical Space, Sowndarya, S. S. V.; Kim, K.; Kim, S.; St. John, P. C.; Paton, R. S. Digit. Discovery, 2, 1900-1910 (2023)   BDE2

  5. Experimental and computational studies of the production of 1,3-butadiene from 2,3-butanediol using SiO2-supported H3PO4 derivatives, Juan V. Alegre-Requena, Glenn R. Hafenstine, Xiangchen Huo, Yanfei Guan, Jim Stunkel, Frederick G. Baddour, Kinga A. Unocic, Bruno C. Klein, Ryan E. Davis, Robert S. Paton, Derek R. Vardon Seonah Kim, Chem. Eng. J. 466, 143346 (2023)   image1

  6. Short and scalable synthesis of cynandione A. Seoungwoo Kang, Yeonjoon Kim, Seonah Kim, Ju Young Ko, Jae Hyun Kim. Org. Biomol. Chem., 21, 9, 1868-1871 (2023) image1

  7. Sooting tendencies of terpenes and hydrogenated terpenes as sustainable transportation biofuels Junqing Zhu, Juan V. Alegre-Requena, Patrick Cherry, Dominic Curtis, Benjamin G. Harvey, Mohamed A. Jabed, Seonah Kim, Charles S. McEnally, Lisa D. Pfefferle, Josanne-Dee Woodroffe, Proc. Comb. Inst., 39, 1, 877-887 (2023)

  8. Enhancing φ-sensitivity of ignition delay times through dilution of fuel-air mixture Jaeyoung Cho, Jon Luecke, Mohammad J Rahimi, Yeonjoon Kim, Bradley T Zigler, Seonah Kim, Proc. Comb. Inst., 39, 4, 4939-4947 (2023) image1.jpeg

  9. Physics-informed graph neural networks for predicting cetane number with systematic data quality analysis, Yeonjoon Kim, Jaeyoung Cho, Nimal Naser, Sabari Kumar, Keunhong Jeong, Robert L. McCormick, Peter C. St. John, Seonah Kim, Proc. Comb. Inst., 39, 4, 4969-4978 (2023)

  10. A comprehensive experimental and kinetic modeling study of di-isobutylene isomers: Part 2, Nitin Lokachari, Goutham Kukkadapu, Brian D. Etz, Gina M. Fioroni, Seonah Kim, Mathias Steglich, Andras Bodi, Patrick Hemberger, Sergey S. Matveev, Anna Thomas, Hwasup Song, Guillaume Vanhove, Kuiwen Zhang, Guillaume Dayma, Maxence Lailliau, Zeynep Serinyel, Alexander A. Konnov, Philippe Dagaut, William J. Pitz, Henry J. Curran,  Combustion and Flame, 251, 112547 (2023)

  11. A comprehensive experimental and kinetic modeling study of di-isobutylene isomers: Part 1, Nitin Lokachari, Goutham Kukkadapu, Hwasup Song, Guillaume Vanhove, Guillaume Dayma, Zeynep Serinyel, Kuiwen Zhang, Roland Dauphin, Brian Etz, Seonah Kim, Mathias Steglich, Andras Bodi, Gina Fioroni, Patrick Hemberger, Sergey S. Matveev, Alexander A. Konnov, Philippe Dagaut, Scott W Wagnon, William J. Pitz, Henry J. Curran, Combustion and Flame, 251, 112301 (2023)

2022

  1. Toward Rational Design of Supported Vanadia Catalysts of Lignin Conversion to Phenol. Yeonjoon Kim, Mohammed A. Jabed, David M. Price, Dmitri Kilin, Seonah Kim, Chem. Eng. J., 446, 136965 (2022)

  2. Connecting cation site location to alkane dehydrogenation activity in Ni/BEA catalysts, Carrie A. Farberow; Evan C. Wegener; Anurag Kumar; Jacob Miller; Daniel P. Dupuis; Seonah Kim; Daniel A. Ruddy, J. Catal., 413, 264-273 (2022)

  3. Bioderived ether design for low emission and high reactivity transport fuels. Jaeyoung Cho, Yeonjoon Kim, Brian D. Etz, Gina M. Fioroni, Nimal Naser, Junqing Zhu, Zhanhong Xiang, Cameron Hays, Juan V. Alegre-Requena, Peter C. St John, Bradley T. Zigler, Charles S. McEnally, Lisa D. Pfefferle, Robert L. McCormick, Seonah Kim, Sustainable Energy and Fuels, 6, 3975-3988 (2022)

  4. Predicting catalytic pyrolysis aromatic selectivity from Pyrolysis Vapor Composition using Mass Spectra Coupled with Statistical Analysis, Anne K. Strace, David D. Lee, Kristen T. Hietala, Yeonjoon Kim, Seonah Kim, Anne E. Harman-Ware and Daniel L. Carpenter, ACS Sustainable Chem. Eng., 10, 1, 234-244 (2022)

  5. Chemical kinetic basis of synergistic blending for research octane number, Gina M. Fioroni, Mohammed J. Rahimi, Charles K. Westbrook, Scott W. Wagnon, William J. Pitz, Seonah Kim and Robert L. McCormick, Fuel, 307, 121865 (2022)

2021

  1. Elucidating the chemical pathways of soot precursor formation during combustion of 1- and 2-phenylethanol, Brian D. Etz, Gina M. Fioroni, Richard A. Messerly, Mohammad J. Rahimi, Peter C. St. John, David J. Robichaud, Earl D. Christensen, Brian P. Beekley, Charles S. McEnally, Lisa D. Pfefferle, Yuan Xuan, Shubham Vyas, Robert S. Paton, Robert L. McCormick, Seonah Kim, Proc. Comb. Inst. 38, 1, 1327-1334 (2021)

  2. Investigation of structural effects of aromatic compounds on sooting tendency with mechanistic insight into ethylphenol isomers, Yeonjoon Kim, Brian D. Etz, Peter C. St. John, Gina M. Fioroni, Richard A. Messerly, Shubham Vyas, Brain P. Beekley, Facheng Guo, Charles S. McEnally, Lisa D. Pfefferle, Robert L. McCormick, Seonah Kim, Proc. Comb. Inst. 38, 1, 1143-1151 (2021)

  3. The importance of engineered and learned molecular representations in predicting organic reactivity, selectivity and chemical properties, Liliana Gallegos, Guilian Luchini, Peter C. St. John, Seonah Kim, Robert S. Paton, Accounts of Chemical Research, 54, 4, 827-836 (2021)

  4. Understanding how chemical structure affects ignition-delay-time φ-sensitivity, Richard A. Messerly, Jon H. Luecke, Peter C. St. John, Brian D. Etz, Yeonjoon Kim, Bradley T. Zigler, Robert L. McCormick, Seonah Kim, Combustion & Flame, 225, 377-387 (2021)

2020

  1. 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)

  2. 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)

  3. 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)

  4. 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)

  5. 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).

  6. 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).

  7. 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).

  8. 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)

  9. 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).

2019

  1. Development of a data-derived sooting index including oxygen-containing fuel components, Peter St. John, Seonah Kim, Robert L. McCormick, Energy & Fuels, 33, 10, 10290-10296 (2019)

  2. Experimental and theoretical insight into the soot tendencies of the methylcyclohexene isomers, Seonah Kim, Gina M. Fioroni, Ji-Woong Park, David J. Robichaud, Dhrubajyoti D. Das, Peter C. St. John, Tianfeng Lu, Charles S. McEnally, Lisa D. Pfefferle, Robert S. Paton, Thomas D. Foust, Robert L. McCormick, Proc. Comb. Inst., 37, 1, 1083-1090 (2019).

  3. 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, PNAS, 116, 52, 26421-26430 (2019).

  4. Small ester combustion chemistry: Computational kinetics and experimental study of methyl acetate and ethyl acetate, Ahfaz Ahmed, William J.Pitz, Carlo Cavallotti, Marco Mehl, Nitin Lokachari, Elna J.K. Nilsson, Jui-Yang Wang, Alexander A. Konnov, Scott W. Wagnon, Bingjie Chen, Zhandong Wang, Seonah Kim, Henry J. Curran, Stephen J. Klippenstein, William L. Roberts, S. Mani Sarathy, Proc. Comb. Inst., 37, 1, 419-428 (2019)

  5. Sooting tendencies of co-optima test gasolines and their surrogates, Charles S. McEnally, Yuan Xuan, Peter C. St. John, Dhrubajyoti D. Das, Abhishek Jain, Seonah Kim, Thomas A. Kwan, Lance K. Tan, Junqing Zhu, Lisa D. Pfefferle, Proc. Comb. Inst., 37, 1, 961-968 (2019)

  6. Tailoring Diesel Bioblendstock from Integrated Catalytic Upgrading of Carboxylic Acids: A “Fuel Property First” Approach, Xiangchen Huo, Nabila A. Huq, Jim Stunkel, Nicholas S. Cleveland, Anne K. Starace, Amy E. Settle, Allyson M. York, Robert S. Nelson, David G. Brandner, Lisa Fouts, Peter C. St. John, Earl D. Christensen, Jon Luecke, J. Hunter Mack, Charles S. McEnally, Patrick A. Cherry, Lisa D. Pfefferle, Timothy J. Strathmann, Davinia Salvachúa, Seonah Kim, Robert L. McCormick, Gregg T. Beckham, Derek R. Vardon, Green Chem., 21, 5813-5827 (2019)

  7. Theoretical Determination of Size Effects in Zeolite-catalyzed Alcohol Dehydration, Larissa Y. Kunz, Lintao Bu, Brandon C. Knott, Cong Liu, Mark R. Nimlos, Rajeev S. Assary, Larry A. Curtiss, David J. Robichaud, and Seonah Kim, Catalysts, 9, 700 (2019).

2018

  1. Advancing Catalytic Fast Pyrolysis through Integrated Multiscale Modeling and Experimentation: Challenges, Progress and Perspectives, Peter N. Ciesielski, M. Brennan Pecha, Vivek S. Bharadwaj, Calvin Mukarakate, G. Jeremy Leong, Branden Kappes, Michael F. Crowley, Seonah Kim, Thomas D. Foust, Mark R. Nimlos, Wiley Interdisciplinary Reviews: Energy and Environment, DOI: 10.1002/wene.297 (2018)

  2. Consideration of the Aluminum Distribution in Zeolites in Theoretical and Experimental Catalysis Research, Brandon C. Knott, Claire T. Nimlos, David J. Robichaud, Mark R. Nimlos, Seonah Kim, Rajamani Gounder, ACS Catal., 8, 770-784 (2018)

  3. Different Behaviors of a Substrate in P450 Decarboxylase and Hydroxylase Reveal Reactivity-Enabling Actors, Vivek S. Bharadwaj, Seonah Kim, Michael T. Guarnieri, Michael F. Crowley, Scientific Reports, 8, 12826 (2018).

  4. Diffusion of aromatic hydrocarbons in hierarchical mesoporous H-ZSM-5, Lintao Bu, Mark R. Nimlos, David J. Robichaud, Seonah Kim†, Catalysis Today, 312, 73-81 (2018)

  5. Experimental and theoretical study of oxidative stability of alkylated furans used as gasoline blend components, Earl Christensen, Gina M. Fioroni, Seonah Kim, Lisa Fouts, Erica Gjersing, Robert S. Paton, and Robert L. McCormick, Fuel, 576-585 (2018).

  6. Improving Biomass Pyrolysis Economics by Integrating Vapor and Liquid Phase Upgrading, Kristiina Iisa, Michael J. Watson, Jeroen ten Dam, Abhijit Dutta, Robert M. Baldwin, Calvin Mukarakate, Seonah Kim, David J. Robichaud and Mark R. Nimlos, Green Chem. 20, 567 (2018).

  7. Measuring and Predicting Sooting Tendencies of Oxygenates, Alkanes, Alkenes, Cycloalkanes, and Aromatics on a Unified Scale, Dhruhajyoti D. Das, Peter St. John, Charles S. McEnally, Seonah Kim, Lisa D. Pfefferle, Combustion and Flame, 190, 349-364 (2018).

  8. 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.

  9. Structural and molecular dynamics studies of a C1-oxidizing lytic polysaccharide monooxygenase from Heterobasidion irregulare reveal amino acids important for substrate recognition, Bing Liu, Abhishek A. Kognole, Miao Wu, Bjørge Westereng, Michael F. Crowley, Seonah Kim, Maria Dimarogona, Christina M. Payne, Mats Sandgren, The FEBS Journal, 285, 2225-2242 (2018).

2017

  1. A quantitative model for the prediction of sooting tendency from molecular structure, Peter C. St John, Paul Kairys, Dhrubajyoti D. Das, Charles S. McEnally, Lisa D. Pfefferle, David J. Robichaud, Mark R. Nimlos, Bradley T. Zigler, Robert L. McCormick, Thomas D. Foust, Yannick J. Bomble, and Seonah Kim†, Energy & Fuels, 31 (9), 9983-9990 (2017).

  2. Diffusion of biomass pyrolysis products in H-ZSM-5 by molecular dynamics simulations, Lintao Bu, Mark R. Nimlos, David J. Robichaud, and Seonah Kim†, J. Phys. Chem. C, 121, 500-510 (2017). (Selected Special Issue as part of The Journal of Physical Chemistry virtual special issue “Mark S. Gordon Festschrift”)

  3. Exploring low-temperature dehydrogenation at ionic Cu sites in beta zeolite to enable alkane recycle in dimethyl ether homologation, Carrie A. Farberow, Singfoong Cheah, Seonah Kim, Jeffrey T. Miller, James R. Gallagher, Jesse Hensley, Joshua A. Schaidle and Daniel A. Ruddy, ACS Catal., 7, 5, 3662-3667 (2017).

  4. Through-Space Ultrafast Photoinduced Electron Transfer Dynamics of a C70-Encapsulated Bisporphyrin Covalent Organic Polyhedron in a Low-Dielectric Medium, Michael Ortiz, Sung Cho, Jens Niklas, Seonah Kim, Oleg G. Poluektov, Wei Zhang, Garry Rumbles, Jaehong Park, JACS, 139, 4286-4289 (2017).

  5. Understanding Trends in Autoignition of Biofuels: Homologous Series of Oxygenated C5 Molecules, Lintao Bu, Peter N. Ciesielski, David J. Robichaud, Seonah Kim, Robert L. McCormick, Thomas D. Foust, and Mark R. Nimlos, J. Phys. Chem. A, 127, 121, 5475-5486 (2017).

2016

  1. Furan production from glycolaldehyde over HZSM-5, Seonah Kim, Tabitha J. Evans, Calvin Mukarakate, Lintao Bu, Gregg T. Beckham, Mark R. Nimlos, Robert S. Paton and David J. Robichaud, ACS Sustainable Chem. Eng., 4, 5, 2615-2623 (2016).

2015

  1. Carbocation Stability in H-ZSM-5 at High Temperature, Glen A. Ferguson, Lei Cheng, Lintao Bu, Seonah Kim, David J. Robichaud, Mark R. Nimlos, Larry A. Curtiss, Gregg T. Beckham, J. Phys. Chem. A. 119, 11397-11405 (2015).

  2. Ethanol Dehydration in HZSM-5 studied by Density Functional Theory: Evidence for Concerted Process, Seonah Kim†, David J. Robichaud, Gregg T. Beckham, Robert S. Paton, and Mark R. Nimlos†, J. Phys. Chem. A., 119, 15, 3604-3614 (2015)

2014

  1. A Mechanistic Investigation of Acid-Catalyzed Cleavage of Aryl-Ether Linkages: Implications for Lignin Depolymerization in Acidic Environments, Matthew R. Sturgeon*, Seonah Kim*, Kelsey Lawrence, Robert S. Paton, Stephen C. Chmely, Mark Nimlos, Thomas D. Foust, Gregg T. Beckham, ACS Sustainable Chem. Eng., 2, 472-485 (2014)

  2. Crystal structure of glycoside hydrolase family 127 β-l-arabinofuranosidase from Bifidobacterium longum, Tasuku Ito*, Kyo Saikawa*, Seonah Kim*, Kiyotaka Fujita, Akihiro Ishiwata, Sophon Kaeothip, Takatoshi Arakawa, Takyoshi Wakagi, Gregg T. Beckhame, Yukishige Ito, Shinya Fushinobu, Biochem. Biophys. Res. Commun., 447, 32-37 (2014)

  3. Quantum Mechanical Calculations suggest that Lytic Polysaccharide Monooxygenases employ a Copper-oxyl, Oxygen-rebound Mechanism, Seonah Kim, Mats Sandgren, Jerry Ståhlberg, Robert S. Paton, Gregg T. Beckham, PNAS, 111, 149-154 (2014)

  4. Structural and electronic snapshots during the transition from a Cu(II) to Cu(I) metal center of a lytic polysaccharide monooxygenase by X-ray photo-reduction, Mikael Gudmundsson*, Seonah Kim*, Miao Wu*, Takuya Ishida, Majid Hadadd Momeni, Gustav Vaaje-Kolstad, Daniel Lundberg, Antoine Royant, Jerry Ståhlberg, Vincent G.H. Eijsink, Gregg T. Beckham, and Mats Sandgren, JBC, 289, 18782-18792 (2014)

2013

  1. Aromatic Claisen Rearrangements of O-Phrenylated Tyrosine and Model Prenyl Aryl Ethers: Computational Study of the Role of Water on Acceleration of Claisen Rearrangements, Silvia Osuna, Seonah Kim, Guillaume Bollot, K. N. Houk, Eur. J. Org. Chem. 2823-2831 (2013).

  2. Crystal structure and computational characterization of the lytic polysaccharide monooxygenase GH61D from the basidiomycota fungus Phanerochaete chrysosporium, Miao Wu, Gregg T. Beckham, Anna M. Larsson, Takuya Ishida, Seonah Kim, Christina M. Payne, Michael E. Himmel, Michael F. Crowley, Svein J. Horn, Bjorge Westereng, Kiyohiko Igarashi, Masahiro Samejima, Jerry Stahlberg, Vincent G. H. Eijsink, Mats Sandgren, J. Biol. Chem., 288, 12828-12839 (2013).

  3. Diels-Alder Reactivities of Strained and Unstrained Cycloalkenes with Normal and Inverse-Electron-Demand Dienes: Activation Barriers and Distortion/Interaction Analysis, Fang Liu, Robert S. Paton, Seonah Kim, Yong Liang, K. N. Houk, JACS, 135, 41, 156442-15649 (2013).

  4. Mechanistic study of a Ru-xantphos catalyst for tandem alcohol dehydrogenation and reductive aryl-ether cleavage, Stephen C. Chmely*, Seonah Kim*, Peter N. Ciesielski, Gonzalo Jimenez-Oses, Robert S. Paton, Gregg T. Beckham, ACS Catal., 3, 963-974 (2013)

2012

  1. A Synthetic Recursive “+1” Pathway for Carbon Chain Elongation, Ryan J. Marcheschi, Han Li, Kechun Zhang, E.lizabeth L. Noey, Seonah Kim, Asha Chaubey, K. N. Houk, and James C. Liao, ACS Chem. Biol. 7, 689-697 (2012).

2011

  1. Computational Design of New Protein Catalysts, Gert Kiss, Scott A. Johnson, Geoffrey Nosrati, Nihan Celebi-Olcum, Seonah Kim, Robert S. Paton, K. N. Houk, Book Chapter for Modeling of Molecular Properties, Chapter 16, Wiley-VCH Verlag GmbH & Co. (2011).

  2. 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).

  3. Experimental Diels-Alder Reactivities of Cycloalkenones and Cyclic Dienes Explained through Transition-State Distortion Energies, R. S. Paton, Seonah Kim, Audrey G. Ross, Samuel J. Danishefsky, and K. N. Houk, Angew. Chem. Int. Ed. 50, 10366-10368 (2011).

  4. Facilitation Scientific Discovery using Scientific Workflows on the Grid, Jianwu Wang, Prakashan Korambath, Seonah Kim, Scott A. Johnson, Kejian Jin, Daniel Crawl, Ilkay Atintas, Shava Smallen, Bill Labate, and K. N. Houk, Book Chapter for Guide to e-Science: Computer Communications and Networks, Part 4, 353-382 (2011)

2010

  1. Theoretical Enzyme Design using the Kepler Scientific Workflows on the Grid, Jianwu Wang, Prakashan Korambath, Seonah Kim, Scott A. Johnson, Kejian Jin, Daniel Crawl, Ilkay Atintas, Shava Smallen, Bill Labate, and K. N. Houk, Procedia Computer Science, 1, 1, 1175-1184, ICCS 2010 (2010).

2009

  1. Bad Seeds Sprout Perilous Dynamics: Stochastic Thermostat Induced Synchronization of Molecular Dynamics Trajectories in Biomolecules, Daniel J. Sindhikara, Seonah Kim, Art Voter, and Adrian E. Roitberg, J. Chem. Theory Chem. 5(6), 1624-1631 (2009).

  2. Crystal Structure Prediction (CSP) of Flexible Molecules using Parallel Genetic Algorithms with a Standard Force Field, Seonah Kim, Anita M. Orendt, Marta B. Ferraro, and Julio C. Facelli, J. Comput. Chem. 30, 1973-1985 (2009).

  3. Theoretical Studies of Short Polyproline Systems: Recalibration of a Molecular Ruler, Elena Dolghih, Wilfredo Ortiz, Seonah Kim, Brent P. Krueger, Jeffrey L. Krause, and Adrian E. Roitberg, J. Phys. Chem. A 113, 4639-4646 (2009).

2008

  1. Crystal Structure Prediction of Flexible Molecules with Genetic Algorithms and Standard Force Field, Julio C. Facelli, Seonah Kim, Anita M. Orendt, Marta B. Ferraro, Ian Pimienta and Victor Bazterra, Aca Cryst., A64, C226 (2008).

  2. Simulation Temperature Jumps for Protein Folding, Seonah Kim and Adrian Roitberg, J. Phys. Chem. B 112, 1525-1532 (2008).


Denotes corresponding author.