Endeavor to Understand Catalysts
at the Molecular Level
by Combining Kinetic and Isotopic Experiments with
Computational Chemistry
Simplify DFT Workflows
and Overcome Technical Barriers
by Developing a
Computational Catalysis Interface (CCI)
37. A. Hoffman, J. Bates, J. Di Iorio, S. Nystrom, C. Nimlos, R. Gounder, and D. Hibbitts “Highly Selective Cross-Etherification of 5-Hydroxymethylfurfural with Ethanol” Angew. Chemie In Press (2020)
36. L. Kilburn, M. DeLuca, A. Hoffman, S. Patel, and D. Hibbitts “Comparing Alkene Disproportionation and Formaldehyde-mediated Diene Formation Routes in Methanol-to-Olefins Catalysis in MFI and CHA” Submitted (2020)
35. M. Allen, A. Hoffman, T.W. Liu, M. Webber, D. Hibbitts, T. Schwartz “Highly Selective Cross-Etherification of 5-Hydroxymethylfurfural with Ethanol” ACS Catal. 10 (2020) 6771.
34. P. Kravchenko, V. Krishnan, and D. Hibbitts “Mechanism and Effects of Coverage and Particle Morphology on Rh and Pt Catalyzed NO-H2 Reactions” J Phys. Chem. C 124 (2020) 13291.(2020)
33. M. DeLuca, C. Janes, and D. Hibbitts “Contrasting Arene, Alkene, Diene, and Formaldehyde Hydrogenation in H-ZSM-5, H-SSZ-13, and H-SAPO-34 Zeolite Frameworks during MTO” ACS Catal., 10 (2020) 4593.
32. A. Almithn and D. Hibbitts, “Impact of Metal and Heteroatom Identities in the Hydrogenolysis of C–X Bonds (X = C, N, O, S, and Cl)” ACS Catal., 10 (2020) 5086.
31. J. Di Iorio, A. Hoffman, C. Nimlos, S. Nystrom, D. Hibbitts, R. Gounder, “Mechanistic Origins of the High-Pressure Inhibition of Methanol Dehydration Rates in Small-Pore Acidic Zeolites.” J. Catal. 380 (2019) 161
30. P. Kravchenko, C. Plaisance, and D. Hibbitts, “A New Computational Interface for Catalysis.” ChemRXiv Pre-print, (2019)
29. M. DeLuca and D. Hibbitts, “Prediction of C6–C12 Interconversion Rates Using Novel Zeolite-Specific Kinetic Monte Carlo Simulation Methods.” ChemRXiv Pre-print, (2019)
28. M. Witzke, A. Almithn, C. Coonrod, M. Triezenberg, D. Hibbitts, and D. Flaherty, “In situ Spectroscopic Methods for Isolating Reactive Intermediate Structures during Hydrogenolysis Reactions.” JACS, 141 (2019) 16671
27. M. DeLuca, P. Kravchenko, A. Hoffman, and D. Hibbitts, “Mechanism and Kinetics of Methylating C6–C12 Methylbenzenes with Methanol and DME in H-MFI Zeolites.” ACS Catal., 9 (2019) 6444
26. A. Hoffman, M. Deluca, and D. Hibbitts, “Restructuring of MFI Framework Zeolite Models and their Associated Artifacts in Density Functional Theory Calculations.” J. Phys. Chem. C., 123 (2019) 6572.
25. A. Almithn and D. Hibbitts, “Comparing Rate and Mechanism of Ethane Hydrogenolysis on Transition Metal Catalysts.” J. Phys. Chem. C., 123 (2019) 5421.
24. M. Garcia-Dieguez, D. Hibbitts, and E. Iglesia, “Hydrogen Chemisorption Isotherms on Pt Particles at Catalytic Temperatures: Langmuir and Two-Dimensional Gas Models Revisited.” J. Phys. Chem. C., 123 (2019) 8447.