Modeling Advanced Materials for Green Chemistry and Energy Related Applications

There are significant opportunities for using computational chemistry methods to study advanced materials for green chemistry, biosensing, and energy related applications. Examples of such opportunities include: (a) the development of more solective transition metal complexes for catalytic chemical transformations, (2) the study of graphene for biosensing applications, (3) the study of single-molecule magnets and half-metals for sensors and information storage, and (4) the study of ferro-electric materials for use as dielectrics in super-capacitors that store large amounts of electricity. My research group will use computational chemistry methods like density functional theory to study a variety of problems related to these research areas.

I have experience in the application of density functional theory to both periodic and non-periodic systems. My post-doctoral research involved the development of an improved method for computing net atomic charges, bond orders, and atomic spin moments in both periodic and non-periodic systems. Systems studied during my post-doctoral research included: (a) magnetite -- a highly correlated material whose bulk is a half-metal, (b) a non-collinear single-molecule magnet, (c) metal organic frameworks, and (d) H elimination reactions on Cu and Pt surfaces. My Ph.D. dissertation involved the development of quantitative structure activity relationships for olefin polymerization catalyzed by Ti and Zr complexes with mixed cyclopentadienyl/aryloxide ligation. I performed density functional theory calculations and compared these to data collected by experimental collaborators in order to develop quantitative models of the relationships between catalyst structure and reactivity.

Post-doctoral advisor: Professor David Sholl, School of Chemical and Biomolecular Engineering, Georgia Institute of Technology

Ph.D. committee: Professors James Caruthers, Kendall Thomson, and Nicholas Delgass, School of Chemical Engineering, Purdue University; Professor Mahdi Abu-Omar, Chemistry Department, Purdue University

Selected Publications:

(1) Manz, T. A.; Sholl, D. S. "Chemically Meaningful Atomic Charges that Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials," J. Chem. Theory Comput., 6 (2010) 2455 - 2468.

(2) Manz, T. A.; Phomphrai, K.; Medvedev, G.; Krishnamurthy, B. B.; Sharma, S.; Haq, J.; Novstrup, K. A.; Thomson, K. T.; Delgass, W. N.; Caruthers, J. M.; Abu-Omar, M. M. "Structure-activity correlation in titanium single-site olefin polymerization catalysts containing mixed cyclopentadienyl/aryloxide ligation," J. Am. Chem. Soc. 129 (2007) 3776-3777.

(3) Manz, T. A.; Sholl, D. S. "A Dimensionless Reaction Coordinate for Quantifying the Lateness of Transition States," J. Comput. Chem. 31 (2010) 1528-1541.

(4) Manz, T. A.; Sharma, S.; Phomphrai, K.; Novstrup, K. A.; Fenwick, A. E.; Fanwick, P. E.; Medvedev, G. A.; Abu-Omar, M. M.; Delgass, W. N.; Thomson, K. T.; Caruthers, J. M. "Quantitative Effects of Ion Pairing and Sterics on Chain Propagation Kinetics for 1-Hexene Polymerization Catalyzed by Mixed Cp'/ArO Complexes," Organometallics, 27 (2008) 5504-5520.

(5) Watanabe, T.; Manz, T. A.; Sholl, D. S. "Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms," J. Phys. Chem. C. 115 (2011) 4824 - 4836.