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Alex Hoffman
About me
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Posts
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publications
Tuning Brønsted acid strength by altering site proximity in CHA framework zeolites
ACS Catalysis, 2018
Recommended citation: Nystrom, S.; Hoffman, A.; Hibbitts, D. Tuning Brønsted Acid Strength by Altering Site Proximity in CHA Framework Zeolites. ACS Catal. 2018, 8 (9), 7842–7860. DOI: 10.1021/acscatal.8b02049. http://pubs.acs.org/doi/10.1021/acscatal.8b02049
Restructuring of MFI framework zeolite models and their associated artifacts in density functional theory calculations
The Journal of Physical Chemistry C, 2019
Recommended citation: Hoffman, A.; DeLuca, M.; Hibbitts, D. Restructuring of MFI Framework Zeolite Models and Their Associated Artifacts in Density Functional Theory Calculations. J. Phys. Chem. C 2019, 123 (11), 6572–6585. DOI: 10.1021/acs.jpcc.8b12230. http://pubs.acs.org/doi/10.1021/acs.jpcc.8b12230
Mechanism and Kinetics of Methylating C6 - C12 Methylbenzenes with Methanol and Dimethyl Ether in H-MFI Zeolites
ACS Catalysis, 2019
Recommended citation: DeLuca, M.; Kravchenko, P.; Hoffman, A.; Hibbitts, D. Mechanism and Kinetics of Methylating C6 –C12 Methylbenzenes with Methanol and Dimethyl Ether in H-MFI Zeolites. ACS Catal. 2019, 9 (7), 6444–6460. DOI: 10.1021/acscatal.9b00650. http://pubs.acs.org/doi/10.1021/acscatal.9b00650
Mechanistic origins of the high-pressure inhibition of methanol dehydration rates in small-pore acidic zeolites
Journal of Catalysis, 2019
Recommended citation: Di Iorio, J. R.; Hoffman, A. J.; Nimlos, C. T.; Nystrom, S.; Hibbitts, D.; Gounder, R. Mechanistic Origins of the High-Pressure Inhibition of Methanol Dehydration Rates in Small-Pore Acidic Zeolites. J. Catal. 2019, 380, 161–177. DOI: 10.1016/j.jcat.2019.10.012. https://linkinghub.elsevier.com/retrieve/pii/S0021951719305111
Highly Selective Cross-Etherification of 5-Hydroxymethylfurfural with Ethanol
ACS Catalysis, 2020
Recommended citation: Allen, M. C.; Hoffman, A. J.; Liu, T.; Webber, M. S.; Hibbitts, D.; Schwartz, T. J. Highly Selective Cross-Etherification of 5-Hydroxymethylfurfural with Ethanol. ACS Catal. 2020, 10 (12), 6771–6785. DOI: 10.1021/acscatal.0c01328. https://pubs.acs.org/doi/10.1021/acscatal.0c01328
Rigid arrangements of ionic charge in zeolite frameworks conferred by specific aluminum distributions preferentially stabilize alkanol dehydration transition states.
Angewandte Chemie International Edition, 2020
Recommended citation: Hoffman, A. J.; Bates, J. S.; Di Iorio, J. R.; Nystrom, S. V.; Nimlos, C. T.; Gounder, R.; Hibbitts, D. Rigid Arrangements of Ionic Charge in Zeolite Frameworks Conferred by Specific Aluminum Distributions Preferentially Stabilize Alkanol Dehydration Transition States. Angew. Chem. Int. Ed 2020, 59 (42), 18686–18694. DOI: 10.1002/anie.202007790. https://onlinelibrary.wiley.com/doi/10.1002/anie.202007790
Experimental and Theoretical Assessments of Aluminum Proximity in MFI Zeolites and Its Alteration by Organic and Inorganic Structure-Directing Agents
Chemistry of Materials, 2020
Recommended citation: Nimlos, C. T.; Hoffman, A. J.; Hur, Y. G.; Lee, B. J.; Di Iorio, J. R.; Hibbitts, D. D.; Gounder, R. Experimental and Theoretical Assessments of Aluminum Proximity in MFI Zeolites and Its Alteration by Organic and Inorganic Structure-Directing Agents. Chem. Mater. 2020, 32 (21), 9277–9298. DOI: 10.1021/acs.chemmater.0c03154. https://pubs.acs.org/doi/10.1021/acs.chemmater.0c03154
Comparing alkene-mediated and formaldehyde-mediated diene formation routes in methanol-to-olefins catalysis in MFI and CHA
Journal of catalysis, 2021
Recommended citation: Kilburn, L.; DeLuca, M.; Hoffman, A. J.; Patel, S.; Hibbitts, D. Comparing Alkene-Mediated and Formaldehyde-Mediated Diene Formation Routes in Methanol-to-Olefins Catalysis in MFI and CHA. J. Catal. 2021, 400, 124–139. DOI: 10.1016/j.jcat.2021.05.010. https://linkinghub.elsevier.com/retrieve/pii/S0021951721001950
Theoretical and Experimental Characterization of Adsorbed CO and NO on γ-Al2O3-Supported Rh Nanoparticles
The Journal of Physical Chemistry C, 2021
Recommended citation: Hoffman, A. J.; Asokan, C.; Gadinas, N.; Kravchenko, P.; Getsoian, A. “Bean”; Christopher, P.; Hibbitts, D. Theoretical and Experimental Characterization of Adsorbed CO and NO on γ-Al2O3-Supported Rh Nanoparticles. J. Phys. Chem. C 2021, 125 (36), 19733–19755. DOI: 10.1021/acs.jpcc.1c05160. https://pubs.acs.org/doi/10.1021/acs.jpcc.1c05160
Quantifying Effects of Active Site Proximity on Rates of Methanol Dehydration to Dimethyl Ether over Chabazite Zeolites through Microkinetic Modeling
ACS Materials Au, 2022
Recommended citation: Marsden, G.; Kostetskyy, P.; Sekiya, R.-S.; Hoffman, A.; Lee, S.; Gounder, R.; Hibbitts, D.; Broadbelt, L. J. Quantifying Effects of Active Site Proximity on Rates of Methanol Dehydration to Dimethyl Ether over Chabazite Zeolites through Microkinetic Modeling. ACS Mater. Au 2022, 2 (2), 163–175. DOI: 10.1021/acsmaterialsau.1c00057. https://pubs.acs.org/doi/10.1021/acsmaterialsau.1c00057
Altering the Arrangement of Framework Al Atoms in MEL Zeolites Using Mixtures of Tetrabutylammonium and Sodium Structure-Directing Agents
Chemistry of Materials, 2022
Recommended citation: Bickel, E. E.; Hoffman, A. J.; Lee, S.; Snider, H. E.; Nimlos, C. T.; Zamiechowski, N. K.; Hibbitts, D. D.; Gounder, R. Altering the Arrangement of Framework Al Atoms in MEL Zeolites Using Mixtures of Tetrabutylammonium and Sodium Structure-Directing Agents. Chem. Mater. 2022, 34 (15), 6835–6852. DOI: 10.1021/acs.chemmater.2c01083. https://pubs.acs.org/doi/10.1021/acs.chemmater.2c01083
Experimental and Theoretical Characterization of Rh Single Atoms Supported on γ-Al2 O3 with Varying Hydroxyl Contents during NO Reduction by CO
ACS Catalysis, 2022
Recommended citation: Hoffman, A. J.; Asokan, C.; Gadinas, N.; Schroeder, E.; Zakem, G.; Nystrom, S. V.; Getsoian, A. “Bean”; Christopher, P.; Hibbitts, D. Experimental and Theoretical Characterization of Rh Single Atoms Supported on γ-Al2 O3 with Varying Hydroxyl Contents during NO Reduction by CO. ACS Catal. 2022, 12 (19), 11697–11715. DOI: 10.1021/acscatal.2c02813. https://pubs.acs.org/doi/10.1021/acscatal.2c02813
Brønsted acid strength does not change for bulk and external sites of MFI except for Al substitution where silanol groups form
ACS Catalysis, 2023
Recommended citation: Balcom, H.; Hoffman, A. J.; Locht, H.; Hibbitts, D. Brønsted Acid Strength Does Not Change for Bulk and External Sites of MFI except for Al Substitution Where Silanol Groups Form. ACS Catal. 2023, 4470–4487. DOI: 10.1021/acscatal.3c00076. https://pubs.acs.org/doi/10.1021/acscatal.3c00076
Synthetic Placement of Active Sites in MFI Zeolites for Selective Toluene Methylation to para-Xylene
Journal of the American Chemical Society, 2024
Recommended citation: Ezenwa, S.; Montalvo-Castro, H.; Hoffman, A. J.; Locht, H.; Attebery, J.; Jan, D.-Y.; Schmithorst, M.; Chmelka, B.; Hibbitts, D.; Gounder, R. Synthetic Placement of Active Sites in MFI Zeolites for Selective Toluene Methylation to para-Xylene. J. Am. Chem. Soc. 2024, 146, 15, 10666–10678. DOI: 10.1021/jacs.4c00373. https://pubs.acs.org/doi/10.1021/jacs.4c00373
Learning descriptors to predict organic structure-directing agent applicability in zeolite synthesis
Microporous and Mesoporous Materials, 2025
Recommended citation: Hoffman, A. J.; Xie, M.; Gómez-Bombarelli, R. Learning descriptors to predict organic structure-directing agent applicability in zeolite synthesis. Microporous Mesoporous Mater. 2025, 386, 113467. DOI: 10.1016/j.micromeso.2024.113467. https://doi.org/10.1016/j.micromeso.2024.113467
A comprehensive mapping of zeolite–template chemical space
Nature Computational Science, 2025
Recommended citation: Xie, M.; Schwalbe-Koda, D.; Semanate-Esquivel, Y. M.; Bello-Jurado, E.; Hoffman, A. J.; Santiago-Reyes, O.; Paris, C.; Moliner, M.; Gómez-Bombarelli, R. A comprehensive mapping of zeolite–template chemical space. Nat. Comput. Sci. 2025, 5, 8, 661–674. DOI: 10.1038/s43588-025-00842-5. https://doi.org/10.1038/s43588-025-00842-5
Data-Driven SDA Design and High-Throughput Experimentation for the Synthesis of High-Silica Small-Pore Zeolites Containing lta-cavities
ChemRxiv, 2025
Recommended citation: Lee, H.; Kwon, S.; Hoffman, A. J.; Zhu, J.; Xie, M.; Pan, E.; Vattipalli, V.; Moini, A.; Debellis, A.; Olivetti, E.; Gómez-Bombarelli, R.; Román-Leshkov, Y. Data-Driven SDA Design and High-Throughput Experimentation for the Synthesis of High-Silica Small-Pore Zeolites Containing lta-cavities. ChemRxiv 2025. DOI: 10.26434/chemrxiv-2025-d7qzq. https://doi.org/10.26434/chemrxiv-2025-d7qzq
DiffSyn: a generative diffusion approach to materials synthesis planning
Nature Computational Science, 2026
Recommended citation: Pan, E.; Kwon, S.; Liu, S.; Xie, M.; Hoffman, A. J.; Duan, Y.; Prein, T.; Sheriff, K.; Román-Leshkov, Y.; Moliner, M.; Gómez-Bombarelli, R.; Olivetti, E. A. DiffSyn: a generative diffusion approach to materials synthesis planning. Nat. Comput. Sci. 2026, 6, 4, 404–416. DOI: 10.1038/s43588-025-00949-9. https://doi.org/10.1038/s43588-025-00949-9
High-throughput transition-state searches in zeolite nanopores
Nature Computational Science, 2026
Recommended citation: Ferri-Vicedo, P.; Hoffman, A. J.; Singhal, A.; Gómez-Bombarelli, R. High-throughput transition-state searches in zeolite nanopores. Nat. Comput. Sci. 2026, 6, 6, 617–629. DOI: 10.1038/s43588-026-00964-4. https://doi.org/10.1038/s43588-026-00964-4
EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers
arXiv, 2026
Recommended citation: Liao, Y.-L.; Hoffman, A. J.; Shen, S. C.; Duval, A.; Norwood, S. W.; Smidt, T. EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers. arXiv 2026, 2604.09130. https://arxiv.org/abs/2604.09130
teaching
Undergraduate Organic Chemistry II Lab
Undergraduate course, College of William and Mary, Department of Chemistry, 2015
I led undergraduate students in completing experiments in organic synthesis as a co-teaching assistant with a master’s student in the department during the Spring semester. The laboratory courses were overseen by Jeffrey Molloy.
Graduate Chemistry and Biology Lab for Chemical Engineers
Graduate course, University of Florida, Department of Chemical Engineering, 2019
I led graduate students through experiments in polymerization, ammonia separations, fuel cell applications, and polymerase chain reaction as a teaching assistant during the Spring and Summer terms. This laboratory course was overseen by Prof. Dmitry Kopelevich.
Molecular Basis
Graduate course, University of Florida, Department of Chemical Engineering, 2019
I served as a supervised teacher for UF’s graduate statistical thermodynamics, where I led recitation sessions, held office hours, and helped write and grade exams during the Fall 2019 term. This course was overseen by Prof. Jason Weaver.
Molecular Basis
Graduate course, University of Florida, Department of Chemical Engineering, 2020
I served as a supervised teacher for UF’s graduate statistical thermodynamics, where I led recitation sessions, held office hours, and helped write and grade exams during the Fall 2020 term (my second time assisting with this course). This course was overseen by Prof. Jason Weaver.
Introduction to Modeling and Simulation
Undergraduate course, Massachusetts Institute of Technology, Department of Materials Science and Engineering, 2024
I served as a co-instructor with Prof. Markus Buehler for an undergraduate class introducing students to computational techniques in chemistry and materials science during the Spring 2024 term. I gave lectures twice a week during the second half of the course on quantum chemical methods and developed related homework and exam questions.