Mechanistic study of a Ru-xantphos catalyst for tandem alcohol dehydrogenation and reductive aryl-ether cleavage

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) (* denotes equal author contributions)

A Synthetic Recursive “+1” Pathway for Carbon Chain Elongation

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).

Experimental Diels-Alder Reactivities of Cycloalkenones and Cyclic Dienes Explained through Transition-State Distortion Energies

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).

Facilitation Scientific Discovery using Scientific Workflows on the Grid

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)

Computational Study of Bond Dissociation Enthalpies for a Large Range of Native and Modified Lignins

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).

Computational Design of New Protein Catalysts

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).

Theoretical Enzyme Design using the Kepler Scientific Workflows on the Grid

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).

Bad Seeds Sprout Perilous Dynamics: Stochastic Thermostat Induced Synchronization of Molecular Dynamics Trajectories in Biomolecules

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).

Theoretical Studies of Short Polyproline Systems: Recalibration of a Molecular Ruler

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).

Crystal Structure Prediction (CSP) of Flexible Molecules using Parallel Genetic Algorithms with a Standard Force Field

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).