KELTY RESEARCH GROUP
Center for Computational Research
Physical and Computational Chemistry
"Technology and engineering must be based on pure science: the time for empirical invention is long past." Keith J. Laidler, To Light Such a Candle
The Kelty research group in the Department of Chemistry at Seton Hall University focuses on the properties of physical systems ranging from small molecules to solid state materials. Current areas of interest include heterogeneous catalytic mechanisms, defects in yttrium stabilized zirconia (YSZ), hafnium oxide, and modified proline derivatives, to name a few. These investigations are carried out using computational methods utilizing the facilities available in the Center for Computational Research.
Group news
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Sara Lamcaj internship at Los Alamos National Lab (link)
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Seton Hall earns R2 Carnegie Research Classification (link)
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Frank Hung research presented at 27th Organic Reactions Catalysis Society meeting presented by Prof. R. L. Augustine (link)
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Rory Vander Valk co-authors paper at 2018 APS on YSZ thin films presented by Prof. M. A. Sahiner
Recent publications
Dwyer, P. J.; Kelty, S. P. Theoretical Investigation of Structural Effects on the Charge Transfer Properties in Modified Phthalocyanines. MRS Adv. 2016, 1, 453–458.
Vander Valk, R. J.; Dwyer, P. J.; Kelty, S. P. Mitigation of Surface Aggregation in Modified Phthalocyanines as Potential Photo Sensitizers. MRS Online Proc. Libr. 2015, 1784, 1–6.
Dwyer, P. J.; VanderValk, R. J.; Kelty, S. P. Chemically Robust Phthalocyanines: Photosensitizer and Electron Shuttle in Solid State Dye Sensitized Solar Cells. MRS Online Proc. Libr. 2015, 1784, 1–7.
Dwyer, P. J.; Vander Valk, R. J.; Caltaldo, V.; Demianicz, D.; Kelty, S. P. All-Atom CHARMM Force Field and Bulk Properties of Perfluorozinc Phthalocyanines. J. Phys. Chem. A 2014, 118, 11583–11590.