| Mechanism and Kinetics of Methylating C6–C12 Methylbenzenes with Methanol and Dimethyl Ether in H-MFI Zeolites M DeLuca, P Kravchenko, A Hoffman, D Hibbitts ACS Catalysis 9 (7), 6444-6460, 2019 | 49 | 2019 |
| Contrasting arene, alkene, diene, and formaldehyde hydrogenation in H-ZSM-5, H-SSZ-13, and H-SAPO-34 frameworks during MTO M DeLuca, C Janes, D Hibbitts ACS Catalysis 10 (8), 4593-4607, 2020 | 38 | 2020 |
| Restructuring of MFI framework zeolite models and their associated artifacts in density functional theory calculations A Hoffman, M DeLuca, D Hibbitts The Journal of Physical Chemistry C 123 (11), 6572-6585, 2019 | 26 | 2019 |
| Comparing alkene-mediated and formaldehyde-mediated diene formation routes in methanol-to-olefins catalysis in MFI and CHA L Kilburn, M DeLuca, AJ Hoffman, S Patel, D Hibbitts Journal of Catalysis 400, 124-139, 2021 | 11 | 2021 |
| Predicting diffusion barriers and diffusivities of C6–C12 methylbenzenes in MFI zeolites M DeLuca, D Hibbitts Microporous and Mesoporous Materials 333, 111705, 2022 | 5 | 2022 |
| Prediction of C6–C12 Interconversion Rates Using DFT and Zeolite-specific kinetic Monte Carlo Simulation Methods M DeLuca, D Hibbitts | 4 | 2019 |
| Mechanisms of Alkene and Diene Hydrogenation Reactions in H-MFI and H-CHA Zeolite Frameworks During MTO M DeLuca, C Janes, D Hibbitts | 2 | 2019 |
| Effects of zeolite framework topology on Cu (I) oxidation and Cu (II) reduction kinetics of NOx selective catalytic reduction with NH3 M DeLuca, CB Jones, SH Krishna, A Goswami, R Saxena, S Li, S Prasad, ... Chem Catalysis, 2023 | 1 | 2023 |
| Mechanisms and Kinetics of the Dehydrogenation of C6–C8 Cycloalkanes, Cycloalkenes, and Cyclodienes to Aromatics in H-MFI Zeolite Framework H Montalvo-Castro, M DeLuca, L Kilburn, D Hibbitts ACS Catalysis 13 (1), 99-112, 2022 | 1 | 2022 |
| Investigating Cyclization and Dehydrogenation Routes Toward the Conversion of Aromatic Compounds during Methanol-to-Olefins in MFI Framework Zeolites H Montalvo-Castro, L Kilburn, M DeLuca, D Hibbitts 2022 AIChE Annual Meeting, 2022 | | 2022 |
| Influence of Zeolite Topology on Cu Ion Mobility and CuI/CuII Redox Kinetics during Low-Temperature NOx Selective Catalytic Reduction C Jones, M DeLuca, S Krishna, A Goswami, S Li, JJ Sarcis, S Prasad, ... The 27th North American Catalysis Society Meeting, 2022 | | 2022 |
| Combining DFT and Kinetic Monte Carlo Simulations to Model Reactions and Transport in MFI Zeolites over Large Time and Length Scales M DeLuca, D Hibbitts 2021 AIChE Annual Meeting, 2021 | | 2021 |
| Unraveling Complex Reaction Networks Combining DFT and Zeolite-Specific Kinetic Monte Carlo Simulations M DeLuca, H Montalvo-Castro, D Hibbitts 2021 AIChE Annual Meeting, 2021 | | 2021 |
| Understanding the Influence of Chain Length, Branching, and Void Environment on the Stability of Surface-Bound Alkyl Intermediates in Zeolites Using DFT L Kilburn, M DeLuca, D Hibbitts 2021 AIChE Annual Meeting, 2021 | | 2021 |
| Unraveling Mechanisms of Methanol-to-Olefin Chemistry M DeLuca University of Florida, 2021 | | 2021 |
| Contrasting Diene Formation Pathways with Methyls and Larger Alkyls during Methanol-to-Olefin Reactions in MFI and CHA Using DFT L Kilburn, M DeLuca, D Hibbitts 2020 Virtual AIChE Annual Meeting, 2020 | | 2020 |
| Mechanisms of Diene and Formaldehyde Formation and Their Selective Elimination By H2 to Elongate Catalyst Lifetimes during Methanol-to-Olefins Reactions M DeLuca, L Kilburn, D Hibbitts 2020 Virtual AIChE Annual Meeting, 2020 | | 2020 |
| Analysis of Kinetic and Diffusive Restraints on Methylbenzene Interconversion Pathways during MTO Using DFT and Kinetic Monte Carlo Simulations M DeLuca, D Hibbitts 2019 AIChE Annual Meeting, 2019 | | 2019 |
| Reaction mechanisms and transport effects of methanol-to-olefin (MTO) processes examined by DFT and novel KMC software for zeolites M DeLuca, P Kravchenko, D Hibbitts ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Understanding and Mitigating Deactivation during Methanol-to-Olefin Reactions in CHA and MFI Framework Zeolites M Deluca, S Patel, L Kilburn, D Hibbitts 2019 North American Catalysis Society Meeting, 2019 | | 2019 |
