• 28041 Citations
1991 …2020

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2020
Open Access

Computational Predictions and Experimental Validation of Alkane Oxidative Dehydrogenation by Fe2M MOF Nodes

Barona, M., Ahn, S., Morris, W., Hoover, W., Notestein, J. M., Farha, O. K. & Snurr, R. Q., Jan 17 2020, In : ACS Catalysis. 10, 2, p. 1460-1469 10 p.

Research output: Contribution to journalArticle

2 Scopus citations

Computational Screening of Metal-Organic Framework-Supported Single-Atom Transition-Metal Catalysts for the Gas-Phase Hydrolysis of Nerve Agents

Mendonca, M. L. & Snurr, R. Q., Jan 17 2020, In : ACS Catalysis. 10, 2, p. 1310-1323 14 p.

Research output: Contribution to journalArticle

1 Scopus citations

DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol

Barona, M., Gaggioli, C. A., Gagliardi, L. & Snurr, R. Q., Feb 27 2020, In : Journal of Physical Chemistry A. 124, 8, p. 1580-1592 13 p.

Research output: Contribution to journalArticle

Single-Crystal Polycationic Polymers Obtained by Single-Crystal-to-Single-Crystal Photopolymerization

Guo, Q. H., Jia, M., Liu, Z., Qiu, Y., Chen, H., Shen, D., Zhang, X., Tu, Q., Ryder, M. R., Chen, H., Li, P., Xu, Y., Li, P., Chen, Z., Shekhawat, G. S., Dravid, V. P., Snurr, R. Q., Philp, D., Sue, A. C. H., Farha, O. K. & 2 others, Rolandi, M. & Stoddart, J. F., Apr 1 2020, In : Journal of the American Chemical Society. 142, 13, p. 6180-6187 8 p.

Research output: Contribution to journalArticle

Structure and activity of mixed VOx-CeO2 domains supported on alumina in cyclohexane oxidative dehydrogenation

Samek, I. A., Bobbitt, N. S., Snurr, R. Q. & Stair, P. C., Apr 2020, In : Journal of Catalysis. 384, p. 147-158 12 p.

Research output: Contribution to journalArticle

Topological effects on separation of alkane isomers in metal−organic frameworks

Bobbitt, N. S., Rosen, A. S. & Snurr, R. Q., Sep 1 2020, In : Fluid Phase Equilibria. 519, 112642.

Research output: Contribution to journalArticle

2 Scopus citations

Understanding the Loading Dependence of Adsorbate Diffusivities in Hierarchical Metal-Organic Frameworks

Chen, H. & Snurr, R. Q., Feb 11 2020, In : Langmuir. 36, 5, p. 1372-1378 7 p.

Research output: Contribution to journalArticle

1 Scopus citations
2019

110th Anniversary: Surrogate Models Based on Artificial Neural Networks to Simulate and Optimize Pressure Swing Adsorption Cycles for CO2 Capture

Leperi, K. T., Yancy-Caballero, D., Snurr, R. Q. & You, F., Oct 2 2019, In : Industrial and Engineering Chemistry Research. 58, 39, p. 18241-18252 12 p.

Research output: Contribution to journalArticle

5 Scopus citations

Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database: CoRE MOF 2019

Chung, Y. G., Haldoupis, E., Bucior, B. J., Haranczyk, M., Lee, S., Zhang, H., Vogiatzis, K. D., Milisavljevic, M., Ling, S., Camp, J. S., Slater, B., Siepmann, J. I., Sholl, D. S. & Snurr, R. Q., Dec 12 2019, In : Journal of Chemical and Engineering Data. 64, 12, p. 5985-5998 14 p.

Research output: Contribution to journalArticle

9 Scopus citations

A Hierarchical Nanoporous Diamondoid Superstructure

Guo, Q. H., Liu, Z., Li, P., Shen, D., Xu, Y., Ryder, M. R., Chen, H., Stern, C. L., Malliakas, C. D., Zhang, X., Zhang, L., Qiu, Y., Shi, Y., Snurr, R. Q., Philp, D., Farha, O. K. & Stoddart, J. F., Sep 12 2019, In : Chem. 5, 9, p. 2353-2364 12 p.

Research output: Contribution to journalArticle

3 Scopus citations

Computational screening, synthesis and testing of metal-organic frameworks with a bithiazole linker for carbon dioxide capture and its green conversion into cyclic carbonates

Müller, P., Bucior, B., Tuci, G., Luconi, L., Getzschmann, J., Kaskel, S., Snurr, R. Q., Giambastiani, G. & Rossin, A., Oct 2019, In : Molecular Systems Design and Engineering. 4, 5, p. 1000-1013 14 p.

Research output: Contribution to journalArticle

3 Scopus citations

Development of a General Evaluation Metric for Rapid Screening of Adsorbent Materials for Postcombustion CO2 Capture

Leperi, K. T., Chung, Y. G., You, F. & Snurr, R. Q., Jul 1 2019, In : ACS Sustainable Chemistry and Engineering. 7, 13, p. 11529-11539 11 p.

Research output: Contribution to journalArticle

10 Scopus citations
9 Scopus citations

Energy-based descriptors to rapidly predict hydrogen storage in metal-organic frameworks

Bucior, B. J., Bobbitt, N. S., Islamoglu, T., Goswami, S., Gopalan, A., Yildirim, T., Farha, O. K., Bagheri, N. & Snurr, R. Q., Feb 2019, In : Molecular Systems Design and Engineering. 4, 1, p. 162-174 13 p.

Research output: Contribution to journalArticle

25 Scopus citations

Identification Schemes for Metal-Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

Bucior, B. J., Rosen, A. S., Haranczyk, M., Yao, Z., Ziebel, M. E., Farha, O. K., Hupp, J. T., Siepmann, J. I., Aspuru-Guzik, A. & Snurr, R. Q., Nov 6 2019, In : Crystal Growth and Design. 19, 11, p. 6682-6697 16 p.

Research output: Contribution to journalArticle

6 Scopus citations
12 Scopus citations

Impact of H2O and CO2 on methane storage in metal–organic frameworks

Gonçalves, D. V., Snurr, R. Q. & Lucena, S. M. P., Nov 1 2019, In : Adsorption. 25, 8, p. 1633-1642 10 p.

Research output: Contribution to journalArticle

1 Scopus citations

Interactions of VO x Species with Amorphous TiO 2 Domains on ALD-Derived Alumina-Supported Materials

Samek, I. A., Bobbitt, N. S., Snurr, R. Q. & Stair, P., Apr 4 2019, In : Journal of Physical Chemistry C. 123, 13, p. 7988-7999 12 p.

Research output: Contribution to journalArticle

5 Scopus citations

Interplay of Lewis and Brønsted Acid Sites in Zr-Based Metal-Organic Frameworks for Efficient Esterification of Biomass-Derived Levulinic Acid

Wang, F., Chen, Z., Chen, H., Goetjen, T. A., Li, P., Wang, X., Alayoglu, S., Ma, K., Chen, Y., Wang, T., Islamoglu, T., Fang, Y., Snurr, R. Q. & Farha, O. K., Sep 4 2019, In : ACS Applied Materials and Interfaces. 11, 35, p. 32090-32096 7 p.

Research output: Contribution to journalArticle

6 Scopus citations

Investigation of the Hydrophobic Nature of Metal Oxide Surfaces Created by Atomic Layer Deposition

Bae, J., Samek, I. A., Stair, P. & Snurr, R. Q., Apr 30 2019, In : Langmuir. 35, 17, p. 5762-5769 8 p.

Research output: Contribution to journalArticle

4 Scopus citations

Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage

Bobbitt, N. S. & Snurr, R. Q., Jan 1 2019, In : Molecular Simulation. 45, 14-15, p. 1069-1081 13 p.

Research output: Contribution to journalArticle

5 Scopus citations

Prediction of hydrogen adsorption in nanoporous materials from the energy distribution of adsorption sites*

Gopalan, A., Bucior, B. J., Bobbitt, N. S. & Snurr, R. Q., Jan 1 2019, (Accepted/In press) In : Molecular Physics.

Research output: Contribution to journalArticle

1 Scopus citations
7 Scopus citations

Structure-Activity Relationships That Identify Metal-Organic Framework Catalysts for Methane Activation

Rosen, A. S., Notestein, J. M. & Snurr, R. Q., Apr 5 2019, In : ACS Catalysis. 9, 4, p. 3576-3587 12 p.

Research output: Contribution to journalArticle

13 Scopus citations

The effect of co-adsorbed solvent molecules on H2 binding to metal alkoxides

Colón, Y. J. & Snurr, R. Q., Jan 1 2019, In : Physical Chemistry Chemical Physics. 21, 18, p. 9218-9224 7 p.

Research output: Contribution to journalArticle

Toward Design Rules of Metal-Organic Frameworks for Adsorption Cooling: Effect of Topology on the Ethanol Working Capacity

Chen, H., Chen, Z., Zhang, L., Li, P., Liu, J., Redfern, L. R., Moribe, S., Cui, Q., Snurr, R. Q. & Farha, O. K., Apr 23 2019, In : Chemistry of Materials. 31, 8, p. 2702-2706 5 p.

Research output: Contribution to journalArticle

9 Scopus citations

Zirconium-Based Metal-Organic Frameworks for the Removal of Protein-Bound Uremic Toxin from Human Serum Albumin

Kato, S., Otake, K. I., Chen, H., Akpinar, I., Buru, C. T., Islamoglu, T., Snurr, R. Q. & Farha, O. K., Feb 13 2019, In : Journal of the American Chemical Society. 141, 6, p. 2568-2576 9 p.

Research output: Contribution to journalArticle

11 Scopus citations
2018

Anomaly in the chain length dependence of n-alkane diffusion in ZIF-4 metal-organic frameworks

Hwang, S., Gopalan, A., Hovestadt, M., Piepenbreier, F., Chmelik, C., Hartmann, M., Snurr, R. Q. & Kärger, J., Jan 1 2018, In : Molecules. 23, 3, 668.

Research output: Contribution to journalArticle

3 Scopus citations

Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene

Pellizzeri, S., Barona, M., Bernales, V., Miró, P., Liao, P., Gagliardi, L., Snurr, R. Q. & Getman, R. B., Aug 15 2018, In : Catalysis Today. 312, p. 149-157 9 p.

Research output: Contribution to journalArticle

4 Scopus citations

Competitive Adsorption of Methyl Bromide and Water on Metal Catecholates: Insights from Density Functional Theory

Bobbitt, N. S. & Snurr, R. Q., Dec 26 2018, In : Industrial and Engineering Chemistry Research. 57, 51, p. 17488-17495 8 p.

Research output: Contribution to journalArticle

1 Scopus citations

Comprehensive Phase Diagrams of MoS2 Edge Sites Using Dispersion-Corrected DFT Free Energy Calculations

Rosen, A. S., Notestein, J. M. & Snurr, R. Q., Jul 12 2018, In : Journal of Physical Chemistry C. 122, 27, p. 15318-15329 12 p.

Research output: Contribution to journalArticle

10 Scopus citations

Computer-aided discovery of a metal-organic framework with superior oxygen uptake

Moghadam, P. Z., Islamoglu, T., Goswami, S., Exley, J., Fantham, M., Kaminski, C. F., Snurr, R. Q., Farha, O. K. & Fairen-Jimenez, D., Dec 1 2018, In : Nature communications. 9, 1, 1378.

Research output: Contribution to journalArticle

38 Scopus citations

Evidence for Copper Dimers in Low-Loaded CuOx/SiO2 Catalysts for Cyclohexane Oxidative Dehydrogenation

Nauert, S. L., Rosen, A. S., Kim, H., Snurr, R. Q., Stair, P. C. & Notestein, J. M., Oct 5 2018, In : ACS Catalysis. 8, 10, p. 9775-9789 15 p.

Research output: Contribution to journalArticle

4 Scopus citations

Insights into Catalytic Hydrolysis of Organophosphate Warfare Agents by Metal-Organic Framework NU-1000

Chen, H., Liao, P., Mendonca, M. L. & Snurr, R. Q., Jun 14 2018, In : Journal of Physical Chemistry C. 122, 23, p. 12362-12368 7 p.

Research output: Contribution to journalArticle

15 Scopus citations

Molecular Building Block-Based Electronic Charges for High-Throughput Screening of Metal-Organic Frameworks for Adsorption Applications

Argueta, E., Shaji, J., Gopalan, A., Liao, P., Snurr, R. Q. & Gómez-Gualdrón, D. A., Jan 9 2018, In : Journal of Chemical Theory and Computation. 14, 1, p. 365-376 12 p.

Research output: Contribution to journalArticle

8 Scopus citations

Proton Conduction in Tröger's Base-Linked Poly(crown ether)s

Patel, H. A., Selberg, J., Salah, D., Chen, H., Liao, Y., Mohan Nalluri, S. K., Farha, O. K., Snurr, R. Q., Rolandi, M. & Stoddart, J. F., Aug 1 2018, In : ACS Applied Materials and Interfaces. 10, 30, p. 25303-25310 8 p.

Research output: Contribution to journalArticle

5 Scopus citations

Theoretical insights into direct methane to methanol conversion over supported dicopper oxo nanoclusters

Doan, H. A., Li, Z., Farha, O. K., Hupp, J. T. & Snurr, R. Q., Aug 15 2018, In : Catalysis Today. 312, p. 2-9 8 p.

Research output: Contribution to journalArticle

8 Scopus citations

Tunable Crystallinity and Charge Transfer in Two-Dimensional G-Quadruplex Organic Frameworks

Wu, Y. L., Bobbitt, N. S., Logsdon, J. L., Powers-Riggs, N. E., Nelson, J. N., Liu, X., Wang, T. C., Snurr, R. Q., Hupp, J. T., Farha, O. K., Hersam, M. C. & Wasielewski, M. R., Apr 3 2018, In : Angewandte Chemie - International Edition. 57, 15, p. 3985-3989 5 p.

Research output: Contribution to journalArticle

9 Scopus citations
2017

Ab Initio Screening of Metal Catecholates for Adsorption of Toxic Pnictogen Hydride Gases

Bobbitt, N. S. & Snurr, R. Q., Dec 6 2017, In : Industrial and Engineering Chemistry Research. 56, 48, p. 14324-14336 13 p.

Research output: Contribution to journalArticle

2 Scopus citations

Adsorption and molecular siting of CO2, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation

Moghadam, P. Z., Ivy, J. F., Arvapally, R. K., Dos Santos, A. M., Pearson, J. C., Zhang, L., Tylianakis, E., Ghosh, P., Oswald, I. W. H., Kaipa, U., Wang, X., Wilson, A. K., Snurr, R. Q. & Omary, M. A., Jan 1 2017, In : Chemical Science. 8, 5, p. 3989-4000 12 p.

Research output: Contribution to journalArticle

30 Scopus citations

Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation

Stoneburner, S. J., Livermore, V., McGreal, M. E., Yu, D., Vogiatzis, K. D., Snurr, R. Q. & Gagliardi, L., May 18 2017, In : Journal of Physical Chemistry C. 121, 19, p. 10463-10469 7 p.

Research output: Contribution to journalArticle

12 Scopus citations

Computational screening of functional groups for capture of toxic industrial chemicals in porous materials

Kim, K. C., Fairen-Jimenez, D. & Snurr, R. Q., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 47, p. 31766-31772 7 p.

Research output: Contribution to journalArticle

1 Scopus citations

Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation

Chung, Y. G., Bai, P., Haranczyk, M., Leperi, K. T., Li, P., Zhang, H., Wang, T. C., Duerinck, T., You, F., Hupp, J. T., Farha, O. K., Siepmann, J. I. & Snurr, R. Q., Aug 8 2017, In : Chemistry of Materials. 29, 15, p. 6315-6328 14 p.

Research output: Contribution to journalArticle

26 Scopus citations
13 Scopus citations

Elucidating the Nanoparticle-Metal Organic Framework Interface of Pt@ZIF-8 Catalysts

Whitford, C. L., Stephenson, C. J., Gómez-Gualdrón, D. A., Hupp, J. T., Farha, O. K., Snurr, R. Q. & Stair, P., Nov 16 2017, In : Journal of Physical Chemistry C. 121, 45, p. 25079-25091 13 p.

Research output: Contribution to journalArticle

12 Scopus citations