Following papers have been published by CoMET trainees:
• K. A. Fichthorn, T. Balankura, and X. Qi, “Multi-Scale Theory and Simulation of Shape-Selective Nanocrystal Growth”, CrystEngComm 18, 5410-5417 (2016).
o DOI: 10.1039/C6CE01012A
• Liu, Shih-Hsien, Tonnam Balankura, and Kristen A. Fichthorn. “Self-assembled monolayer structures of hexadecylamine on Cu surfaces: density-functional theory.” Physical Chemistry Chemical Physics 18, no. 48 (2016): 32753-32761.
o DOI: 10.1039/C6CP07030B
• T. McCrum, M. J. Janik. “Deconvoluting Cyclic Voltammograms to Accurately Calculate Pt Electrochemically Active Surface Area” Journal of Physical Chemistry C (in press, DOI: 10.1021/acs.jpcc.7b01617).
• C. Spanjers, A. Dasgupta, M. Kirkham, B. Burger, G. Kumar,* M. J. Janik, R. M. Rioux. “Determination of Bulk and Surface Atomic Arrangement in Ni-Zn Gamma Brass Phase at Different Ni to Zn Ratios”, Chemistry of Materials 29 (2017) 504-512.
o DOI: 10.1021/acs.chemmater.6b01769
• I. T. McCrum, M. J. Janik. “First principles simulations of cyclic voltammograms on stepped Pt(553) and Pt(533) electrode surfaces” ChemElectroChem 3 (2016) 1609-1617.
o DOI: 10.1002/celc.201600293
• G. Kumar, C. H. Lien, M. J. Janik, J. W. Medlin. “Catalyst Site Selection via Control over Non-Covalent Interactions in Self-Assembled Monolayers” ACS Catalysis 6 (2016) 5086-5094.
o DOI: 10.1021/acscatal.6b01074
• S. A. Akhade, I. T. McCrum, M. J. Janik. “The impact of specifically adsorbed ions on the copper-catalyzed electroreduction of CO2”, Journal of the Electrochemical Society 163 (2016) F477-F484.
o DOI: 10.1149/2.0581606jes
• G. Kumar, S. L. J. Lau,* M. D. Krcha,* Michael J. Janik. “Correlation of methane activation and oxide catalyst reducibility and its implications for oxidative coupling”, ACS Catalysis 6 (2016) 1812-1821.
o DOI: 10.1021/acscatal.5b02657
• Ashraf, Chowdhury, Abhishek Jain, Yuan Xuan, and Adri CT van Duin. “ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditions.” Physical Chemistry Chemical
Physics 19, no. 7 (2017): 5004-5017.
o DOI: 10.1039/C6CP08164A