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A list of all the posts and pages found on the site. For you robots out there is an XML version available for digesting as well.
Pages
Alex Hoffman
About me
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Posts
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Blog Post number 4
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Blog Post number 1
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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
Graph convolutional neural networks for determining aluminum distributions in zeolites
In preparation, 2024
Recommended citation: Hoffman, A. J.; Paris, C.; Xie, M.; Moliner, M.; Gómez-Bombarelli, R. Graph Convolutional Neural Networks for Determining Aluminum Distributions in Zeolites.
Recommended citation: Hoffman, A. J.; Paris, C.; Xie, M.; Moliner, M.; Gómez-Bombarelli, R. Graph Convolutional Neural Networks for Determining Aluminum Distributions in Zeolites.
Automatically generating hypothetical molecules to identify new organic structure-directing agents for zeolite synthesis
In preparation, 2024
Recommended citation: Xie, M.; Paris, C.; Hoffman, A. J.; Schwalbe-Koda, D.; Santiago-Reyes, O.; Moliner, M.; Gómez-Bombarelli, R. Automatically Generating Hypothetical Molecules to Identify New Organic Structure-Directing Agents for Zeolite Synthesis.
Recommended citation: Xie, M.; Paris, C.; Hoffman, A. J.; Schwalbe-Koda, D.; Santiago-Reyes, O.; Moliner, M.; Gómez-Bombarelli, R. Automatically Generating Hypothetical Molecules to Identify New Organic Structure-Directing Agents for Zeolite Synthesis.
Understanding the role of inorganic structure-directing agents on guiding zeolite synthesis for specific composite building units
In preparation, 2024
Recommended citation: Hoffman, A. J.; Pan, E.; Kwon, S.; Xie, M.; Román-Leshkov, Y.; Olivetti, E.; Gómez-Bombarelli, R. Understanding the Role of Inorganic Structure-Directing Agents on Guiding Zeolite Synthesis for Specific Composite Building Units.
Recommended citation: Hoffman, A. J.; Pan, E.; Kwon, S.; Xie, M.; Román-Leshkov, Y.; Olivetti, E.; Gómez-Bombarelli, R. Understanding the Role of Inorganic Structure-Directing Agents on Guiding Zeolite Synthesis for Specific Composite Building Units.
Synthesizing different lta-cage zeolites with the same organic structure-directing agent
In preparation, 2024
Recommended citation: Kwon, S.; Lee, H.; Hoffman, A. J.; Xie, M.; Gómez-Bombarelli, R.; Román-Leshkov, Y. Synthesizing Different lta-Cage Zeolites with the Same Organic Structure-Directing Agent.
Recommended citation: Kwon, S.; Lee, H.; Hoffman, A. J.; Xie, M.; Gómez-Bombarelli, R.; Román-Leshkov, Y. Synthesizing Different lta-Cage Zeolites with the Same Organic Structure-Directing Agent.
Identifying descriptors for zeolite synthesis products from total materials stabilities
In preparation, 2024
Recommended citation: Hoffman, A. J.; Xie, M.; Gómez-Bombarelli, R. Identifying Descriptors for Zeolite Synthesis Products from Total Materials Stabilities.
Recommended citation: Hoffman, A. J.; Xie, M.; Gómez-Bombarelli, R. Identifying Descriptors for Zeolite Synthesis Products from Total Materials Stabilities.
teaching
Undergraduate Organic Chemistry 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.