Zachary David Pozun
Current Position: NSF CI TraCS Post-Doctoral Fellow,
University of Pittsburgh

PhD Physical Chemistry, University of Texas 2012
BS Chemistry, Minor Physics, University of Pittsburgh 2007

Publications

12. Z. D. Pozun, X. Su, and K. D. Jordan. Establishing the Ground State of the Disjoint Diradical Tetramethyleneethane with Quantum Monte Carlo. J. Am. Chem. Soc. (In Press, 2013).

11. Z. D. Pozun, S. E. Rodenbusch, E. Keller, K. Tran, W. Tang, K. J. Stevenson, and G. Henkelman. A systematic investigation of p-nitrophenol reduction by bimetallic dendrimer encapsulated nanoparticles, J. Phys. Chem. C, 117, 1699-1705 (2013).

10. M. Pan, A. J. Brush, Z. D. Pozun, H. C. Ham, W.-Y. Yu, G. Henkelman, G. S. Hwang, and C. B. Mullins. Model Studies of Heterogeneous Catalytic Hydrogenation Reactions with Gold Chem. Soc. Rev. 42 5002-5013 (2013).

9. M. Pan, Z. D. Pozun, W.-Y. Yueh, G. Henkelman, and C. B. Mullins. Structure Revealing H/D Exchange with Co-Adsorbed Hydrogen and Water on Gold. J. Phys. Chem. Lett. 3, 1894-1899 (2012).

8. M. Pan, Z. D. Pozun, A. Brush, G. Henkelman, and C. B. Mullins. Chemoselective Gold Surface-Mediated Hydrogenation of Acetone and Propionaldehyde. ChemCatChem 4, 1241-1244 (2012).

7. Z. D. Pozun, K. Hansen, D. Sheppard, M. Rupp, K.-R. Müller, and G. Henkelman. Optimizing Transition States via Kernel-Based Machine Learning. J. Chem. Phys., 136, 174101 (2012).

6. Z. D. Pozun. Materials Design via Tunable Properties. PhD Thesis from the University of Texas at Austin. 1-159. (2012)

5. D. W. Flaherty, W.-Y. Yu, Z. D. Pozun, G. Henkelman, and C. B. Mullins. The High Inherent Catalytic Activity of Platinum for the Water-Gas Shift Reaction and the Mechanism for Deactivation. J. Catal. 282, 278-288 (2011).

4. Z. D. Pozun and G. Henkelman. Hybrid DFT Band Structure Engineering in Hematite. J. Chem. Phys., 134, 224706 (2011). (* Selected as an Editor's Choice Manuscript for 2011 *)

3. Z. D. Pozun, K. Tran, A. Shi, R. H. Smith and G. Henkelman. Why Silver is Effective for Olefin/Paraffin Separations. J. Phys. Chem. C 115 (5) 1811-1818 (2011).

2. Z. D. Pozun and G. Henkelman. A Model to Optimize the Selectivity of Gas Separations in Membranes. J. Membr. Sci. 364, 9-16, (2010).

1. R. L. Hudson, M. H. Moore, J. P. Dworkin, M. P. Martin, and Z. D. Pozun. Amino Acids from Ion-Irradiated Nitrile-Containing Ices , Astrobiology 8, 771-779 (2008).

Conference Presentations

6. Z. D. Pozun and G. Henkelman. A Hybrid DFT Study of Dopant States in Hematite. Hands-On DFT and Beyond Workshop. Fritz-Haber-Institut, Berlin, Germany. July 2011

5. Z. D. Pozun. Solving the Olefin/Paraffin Separation Problem with Nanocomposites. Navigating Chemical Compound Space for Materials and Bio Design, University of California, Los Angeles. Los Angeles, CA, May 2011.

4.. Z. D. Pozun. Localizing Electrons in Highly Correlated Materials: The DFT+U Method. Workshop on Theoretical Models for Understanding Charge Localization and Separation in Materials, Santa Fe, NM, May 2010.

3. Z. D. Pozun, K. Tran, and G. Henkelman. Modeling Membrane-Based Olefin/Paraffin Separations with Kinetic Monte Carlo and Density Functional Theory. 239th ACS National Meeting & Exposition, San Francisco, CA, March 2010. 14661.

2. Z. D. Pozun, S. E. Tronick, J. P. Dworkin, D. P. Glavin, R. L. Hudson, P. R. Mahaffy, and M. H. Moore. Analysis of Organics: Interstellar Synthesis and in situ Chemical Derivatization of Amino Acids. 57th International Astronautical Congress (IAC), Valencia, Spain, October 2006. IAC-06-A1.6.03

1. R. L. Hudson, M. H. Moore, J. P. Dworkin, M. G. Martin, and Z. D. Pozun. Icy Prebiotic Chemistry of Nitriles: Identification of Organic Products. Astrobiology Science Conference, Washington, DC., March 2006. 272.

Other Conferences Attended

2.Institute for Pure and Applied Mathematics (IPAM) at the University of California, Los Angeles (UCLA): Navigating Chemical Compound Space for Materials and Bio Design. Long Program Participant: March - June 2011.

1. 2009 NSF Nanoscale Science and Engineering Grantees Conference. Functionalization Of Alloy Metal Nanoparticles For Enhanced Transport And Catalysis In Membranes. PIs: Benny D. Freeman, John W. Keto, Desiderio Kovar, Graeme Henkelman and Michael F. Becker. Arlington, VA, December 2009. NSF NIRT # 0708779.