Research Interests

  • New reaction mechanisms of lignocellulosic biomass enzymes

  • Design of new catalysts for vapor phase upgrading of biomass pyrolysis

  • Enzymatic reaction with cellulase enzymes

  • Lignin deconstruction

Affiliated Research Programs

  • Fatty Acid Decarboxylase Engineering for Continuous Hydrocarbon Fuel Production (PI)

  • Computational Pyrolysis Consortium Zeolite Chemistry (subtask leader)

  • Biochemical Process Modeling and Simulation (contributor)

  • Liquid Fuels via Upgrading of Syngas Intermediates (collaborator)

Areas of Expertise

  • Biochemical and thermochemical catalyst design

  • Celluase enzyme structure-function relationships to design enhanced cellulose systems

  • Catalyst design for lignin deconstruction

  • Kinetics and reaction mechanisms

  • Fatty acid decarboxylase engineering

  • Enzymatic cellulose oxidation by lytic polysaccharide mono-oxygenase (LPMO)

  • Hydrodeoxygenation, C-C coupling, dehydration

  • Zeolite catalyst upgrading including framework and extra framework transition metals


  • Ph.D., Physical Chemistry, University of Florida, 2007

  • M.S., Computer Science, University of Houston, 2003

Professional Experience

  • Senior Scientist, Biochemical and Thermochemical Catalyst Design R&D, National Renewable Energy Laboratory (NREL), National Bioenergy Center (NBC), 2015present

  • Staff Scientist, Biochemical and Thermochemical Catalyst Design R&D, NREL, NBC, 20122015

  • Postdoctoral Associate, Biochemical and Thermochemical Catalyst Design R&D, NREL, NBC, 20112012

  • Postdoctoral Associate (quantum mechanics and molecular dynamics for enzyme design, evaluation and refinement), University of California, Los Angeles, 20082011

  • Consultant (new aromatics technology group to design new reactions for large-scale synthesis), BP, 20102011

Featured Publications

  1. "Ethanol Dehydration in HZSM-5 studied by Density Functional Theory: Evidence for Concerted Process," J. Phys. Chem A. (2015)

Illustration of reaction energy diagrams for the concerted (top) and the stepwise (bottom) reactions of ethanol dehydration in H-ZSM-5. The illustrations are on a grey background and show ethanol and its chemical formula on the left with a green arrow pointing right to ethylene and its chemical formula. In the background are a net-like structure and red, blue, and black square-peaked lines.

  1. "Quantum Mechanical Calculations suggest that Lytic Polysaccharide Monooxygenases employ a Copper-oxyl, Oxygen-rebound Mechanism," PNAS (2014)

Illustration of T. aurantiacus LPMO, represented by a light grey globular substance that is pyramidal in shape that sits on top of a bar of light green (cellulose) that is also globular in nature. There are purple hexagon and linear shapes in the lower portion of the light grey area (the LPMO active site) and dark green hatch marks and crosses all across the top of the light green bar (a cellulose chain in stick). To the right is a close-up of the purple-lined area.

  1. "Mechanistic study of a Ru-xantphos catalyst for tandem alcohol dehydrogenation and reductive aryl-ether cleavage," ACS Catal. (2013)

Additional Publications

  1. "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," JBC (2014)

  2. "Crystal structure of glycoside hydrolase family 127 β-l-arabinofuranosidase from Bifidobacterium longum," Biochem. Biophys. Res. Commun. (2014)

  3. "A Mechanistic Investigation of Acid-Catalyzed Cleavage of Aryl-Ether Linkages: Implications for Lignin Depolymerization in Acidic Environments," ACS Sustainable Chem. Eng. (2014)

  4. "Diels-Alder Reactivities of Strained and Unstrained Cycloalkenes with Normal and Inverse-Electron-Demand Dienes: Activation Barriers and Distortion/Interaction Analysis," JACS (2013)

  5. "Aromatic Claisen Rearrangements of O-Prenylated Tyrosine and Model Prenyl Aryl Ethers: Computational Study of the Role of Water on Acceleration of Claisen Rearrangements," Eur. J. Org. Chem. (2013)

  6. "Crystal structure and computational characterization of the lytic polysaccharide monooxygenase GH61D from the basidiomycota fungus Phanerochaete chrysosporium," J. Biol. Chem. (2013)

  7. "A Synthetic Recursive '+1' Pathway for Carbon Chain Elongation," ACS Chem. Biol. (2012)

  8. "Computational Study of Bond Dissociation Enthalpies for a Large Range of Native and Modified Lignins," J. Phys. Chem. Lett. 2 (2011)

View all NREL Publications for Seonah Kim, Ph.D.