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Sode_O Assistant Professor of Chemistry
  • 2006 Morehouse College, B.S. in Chemistry
  • 2012 University of Illinois at Urbana-Champaign, Ph.D. in Chemistry
  • 2012-2015 The University of Chicago, Postdoctoral Scholar
 

Research

Development of many-body potentials for carbon dioxide

Understanding the chemical properties of carbon dioxide across all of its phases, in extreme conditions and in heterogeneous environments, is fundamentally important to environmental and industrial applications. Our work in this area, which is partially supported by the National Science Foundation, is in the development of a potential energy function, which explicitly treats the one-body, two-body and higher order interactions with the most accurate methods in theoretical chemistry, in order to make exact predictions about the structural, thermodynamic and dynamical properties of CO2..

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Using reactive molecular dynamics to explore multi-scale chemical phenomena

Many very important chemical processes occur across large length and time scales. These are known as multi-scale chemical phenomena and are particularly difficult to describe with traditional quantum mechanics—good for small chemical systems—or molecular mechanics—good for larger systems, e.g. proteins. Our work is aimed at combining these two categories of theoretical chemistry methods to provide insight into multi-scale processes, such as ATP hydrolysis in actin filaments, proton transport in hydrogenase proteins and hydronium diffusion in liquid water.

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Modeling chemical properties of unique inorganic compounds

Theoretical and computational chemistry are extremely useful at investigating chemical properties in perplexing inorganic systems. We have begun working in this area to address the electron transfer reaction rate of cobalt ligand complexes reduced by iron in conjunction with Thomas Jackman, associate professor of chemistry. We have also started investigating the binding energies of lanthanide extracting ligands proposed by Eric Werner, associate professor of chemistry.  

Software

Sode group github repository
Members of the Sode lab can access our github repository here.

Funding

Current Funding

McKnight Junior Faculty Development Award (2017 – 2018).
NSF, SI2-SSI: Swift/E: Integrating Parallel Scripted Workflow into the Scientific
Software Ecosystem. (ACI-1550588).

Current Group Members
Former Group Members


If you are interested in learning more or would like to discuss research opportunities in the lab, please contact osode@ut.edu or stop by his office.

  

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Selected Publications (undergraduate coauthors' in bold type):O. Sode and J. N. Cherry, ‘Development of a many-body carbon dioxide potential and its application to clusters up to (CO2)13,’ submitted.

R. Sun, O. Sode, J. F. Dama, and G. A. Voth, ‘ATP Hydrolysis in Actin: QM/MM Simulation Benefitted from the Most Recent Development of Metadynamics,’ J. Chem. Theory Comput. (2017) in press.

S. Kale, O. Sode, J. Weare and A. Dinner, ‘Finding Chemical Reaction Paths with a Multilevel Preconditioning Protocol,’ J. Chem. Theory Comput. 10, 5467 (2014).

O. Sode and G. A. Voth, ‘Electron Transfer Activation of a Second Water Channel for Proton Transport in [FeFe]-Hydrogenase,’ J. Chem. Phys. 141, 22D527 (2014).

Selected Off-campus Presentations (undergraduate coauthors' in bold type):
O. Sode, J. N. Cherry, M. Keçeli, S. Maystrovsky, “Development of a many-body carbon dioxide potential and its application to the electronic and vibrational structure of CO2 clusters,” ACS Florida Annual Meeting and Exposition (FAME), Palm Harbor, FL, May 2017, Invited talk.

W. Smith, T. Jackman, and O. Sode, “Quantum mechanical investigation of the inner sphere reduction mechanism of the [(NSNSN)Co(III)Cl+2] and [(NSSSN)Co(III)Cl+2] cations by iron(II),” ACS Spring National Meeting, San Francisco, CA, April 2017.

M. G. Patterson, S. M. Biros, and O. Sode, and E. J. Werner, “Assessing CMPO-based ligands for selective lanthanide extraction from acidic solution,” ACS Spring National Meeting, San Francisco, CA April 2017.

O. Sode, “Development of a many-body carbon dioxide potential and its application to clusters up to (CO2)13,” ACS Spring National Meeting, San Francisco, CA, April 2017.

O. Sode, “Development of a ‘first principles’ carbon dioxide potential and its application to clusters up to (CO2)13,” Sanibel Symposium, St. Simon’s Island, GA February 2017.

O. Sode and G. A. Voth, “Electron and Proton Transport in [FeFe]-Hydrogenase with Multiscale Computer Simulations,” Grenoble Innovations for Advanced New Technologies campus, Grenoble, France, June 2015, Invited talk.