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Randall Q. Snurr, Ph.D. - Publications

Affiliations: 
1995- Chemical & Biological Engineering Northwestern University, Evanston, IL 
Website:
http://zeolites.cqe.northwestern.edu
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Year Citation  Score
2024 Li Z, Shi K, Dubbeldam D, Dewing M, Knight C, Vázquez-Mayagoitia Á, Snurr RQ. Efficient Implementation of Monte Carlo Algorithms on Graphical Processing Units for Simulation of Adsorption in Porous Materials. Journal of Chemical Theory and Computation. PMID 39561395 DOI: 10.1021/acs.jctc.4c01058  0.571
2024 Reischauer S, Smoljan CS, Rabeah J, Xie H, Formalik F, Chen Z, Vornholt SM, Sha F, Chapman KW, Snurr RQ, Notestein JM, Farha OK. A Titanium-Based Metal-Organic Framework For Tandem Metallaphotocatalysis. Acs Applied Materials & Interfaces. 16: 33371-33378. PMID 38915181 DOI: 10.1021/acsami.4c03651  0.615
2024 Son FA, Shi K, Snurr RQ, Farha OK. Measuring Mass Transfer of -Hexane and 2-Chloroethyl Ethyl Sulfide in Sorbent/Polymer Fiber Composites Using a Volumetric Adsorption Apparatus. Acs Applied Materials & Interfaces. 16: 31534-31542. PMID 38856659 DOI: 10.1021/acsami.4c02117  0.752
2024 Formalik F, Chen H, Snurr RQ. Avoiding pitfalls in molecular simulation of vapor sorption: Example of propane and isobutane in metal-organic frameworks for adsorption cooling applications. The Journal of Chemical Physics. 160. PMID 38738606 DOI: 10.1063/5.0202748  0.676
2024 Ahmadi Khoshooei M, Wang X, Vitale G, Formalik F, Kirlikovali KO, Snurr RQ, Pereira-Almao P, Farha OK. An active, stable cubic molybdenum carbide catalyst for the high-temperature reverse water-gas shift reaction. Science (New York, N.Y.). 384: 540-546. PMID 38696554 DOI: 10.1126/science.adl1260  0.446
2024 Wang X, Alzayer M, Shih AJ, Bose S, Xie H, Vornholt SM, Malliakas CD, Alhashem H, Joodaki F, Marzouk S, Xiong G, Del Campo M, Le Magueres P, Formalik F, Sengupta D, ... ... Snurr RQ, et al. Tailoring Hydrophobicity and Pore Environment in Physisorbents for Improved Carbon Dioxide Capture under High Humidity. Journal of the American Chemical Society. PMID 38295342 DOI: 10.1021/jacs.3c11671  0.795
2023 Wang R, Bukowski BC, Duan J, Zhang K, Snurr RQ, Hupp JT. Geometry and Chemistry: Influence of Pore Functionalization on Molecular Transport and Diffusion in Solvent-Filled Zirconium Metal-Organic Frameworks. Acs Applied Materials & Interfaces. PMID 37883531 DOI: 10.1021/acsami.3c08861  0.77
2023 Sengupta D, Melix P, Bose S, Duncan J, Wang X, Mian MR, Kirlikovali KO, Joodaki F, Islamoglu T, Yildirim T, Snurr RQ, Farha OK. Air-Stable Cu(I) Metal-Organic Framework for Hydrogen Storage. Journal of the American Chemical Society. PMID 37672758 DOI: 10.1021/jacs.3c06393  0.804
2023 Wang R, Shi K, Liu J, Snurr RQ, Hupp JT. Water-Accelerated Transport: Vapor-Phase Nerve Agent Simulant Delivery within a Catalytic Zirconium Metal-Organic Framework as a Function of Relative Humidity. Journal of the American Chemical Society. 145: 13979-13988. PMID 37314841 DOI: 10.1021/jacs.3c03708  0.745
2023 Doan HA, Wang X, Snurr RQ. Computational Screening of Supported Metal Oxide Nanoclusters for Methane Activation: Insights into Homolytic versus Heterolytic C-H Bond Dissociation. The Journal of Physical Chemistry Letters. 5018-5024. PMID 37224466 DOI: 10.1021/acs.jpclett.3c00863  0.453
2023 Knapp JG, Wang X, Rosen AS, Wang X, Gong X, Schneider M, Elkin T, Kirlikovali KO, Fairley M, Krzyaniak MD, Wasielewski MR, Gianneschi NC, Snurr RQ, Farha OK. Evidence of a Uranium-Paddlewheel Node in a Catecholate-Based Metal-Organic Framework. Angewandte Chemie (International Ed. in English). e202305526. PMID 37208812 DOI: 10.1002/anie.202305526  0.709
2023 Li Z, Turner J, Snurr RQ. Computational investigation of hysteresis and phase equilibria of n-alkanes in a metal-organic framework with both micropores and mesopores. Communications Chemistry. 6: 90. PMID 37156883 DOI: 10.1038/s42004-023-00889-3  0.321
2023 Maginn EJ, Economou IG, Snurr RQ, Chakraborty AK. Tribute to Doros N. Theodorou. The Journal of Physical Chemistry. B. 127: 2639-2642. PMID 36994534 DOI: 10.1021/acs.jpcb.3c00995  0.385
2023 Mian MR, Wang X, Wang X, Kirlikovali KO, Xie H, Ma K, Fahy KM, Chen H, Islamoglu T, Snurr RQ, Farha OK. Structure-Activity Relationship Insights for Organophosphonate Hydrolysis at Ti(IV) Active Sites in Metal-Organic Frameworks. Journal of the American Chemical Society. PMID 36919617 DOI: 10.1021/jacs.2c13887  0.701
2023 Shi K, Li Z, Anstine DM, Tang D, Colina CM, Sholl DS, Siepmann JI, Snurr RQ. Two-Dimensional Energy Histograms as Features for Machine Learning to Predict Adsorption in Diverse Nanoporous Materials. Journal of Chemical Theory and Computation. PMID 36735251 DOI: 10.1021/acs.jctc.2c00798  0.756
2022 Bukowski BC, Snurr RQ. Insights and Heuristics for Predicting Diffusion Rates of Chemical Warfare Agents in Zirconium Metal-Organic Frameworks. Acs Applied Materials & Interfaces. 14: 55608-55615. PMID 36475611 DOI: 10.1021/acsami.2c17313  0.768
2022 Heine T, Snurr RQ. A molecular flip-flop for separating heavy water. Nature. 611: 243-244. PMID 36352128 DOI: 10.1038/d41586-022-03558-y  0.382
2022 Wasson MC, Wang X, Melix P, Alayoglu S, Wolek ATY, Colliard I, Son FA, Xie H, Weitz E, Islamoglu T, Nyman M, Snurr RQ, Notestein JM, Farha OK. Interfacial Unit-Dependent Catalytic Activity for CO Oxidation over Cerium Oxysulfate Cluster Assemblies. Acs Applied Materials & Interfaces. PMID 35834365 DOI: 10.1021/acsami.2c05937  0.592
2022 Idrees KB, Li Z, Xie H, Kirlikovali KO, Kazem-Rostami M, Wang X, Wang X, Tai TY, Islamoglu T, Stoddart JF, Snurr RQ, Farha OK. Separation of Aromatic Hydrocarbons in Porous Materials. Journal of the American Chemical Society. PMID 35786875 DOI: 10.1021/jacs.2c03114  0.481
2022 Osterrieth JWM, Rampersad J, Madden D, Rampal N, Skoric L, Connolly B, Allendorf MD, Stavila V, Snider JL, Ameloot R, Marreiros J, Ania C, Azevedo D, Vilarrasa-Garcia E, Santos BF, ... ... Snurr RQ, et al. How Reproducible are Surface Areas Calculated from the BET Equation? Advanced Materials (Deerfield Beach, Fla.). e2201502. PMID 35603497 DOI: 10.1002/adma.202201502  0.786
2022 Rosen AS, Notestein JM, Snurr RQ. Exploring mechanistic routes for light alkane oxidation with an iron-triazolate metal-organic framework. Physical Chemistry Chemical Physics : Pccp. 24: 8129-8141. PMID 35332353 DOI: 10.1039/d2cp00963c  0.735
2022 Gong W, Xie Y, Pham TD, Shetty S, Son FA, Idrees KB, Chen Z, Xie H, Liu Y, Snurr RQ, Chen B, Alameddine B, Cui Y, Farha OK. Creating Optimal Pockets in a Clathrochelate-Based Metal-Organic Framework for Gas Adsorption and Separation: Experimental and Computational Studies. Journal of the American Chemical Society. PMID 35179374 DOI: 10.1021/jacs.2c00011  0.356
2021 Chen Z, Mian MR, Lee SJ, Chen H, Zhang X, Kirlikovali KO, Shulda S, Melix P, Rosen AS, Parilla PA, Gennett T, Snurr RQ, Islamoglu T, Yildirim T, Farha OK. Fine-Tuning a Robust Metal-Organic Framework toward Enhanced Clean Energy Gas Storage. Journal of the American Chemical Society. PMID 34752071 DOI: 10.1021/jacs.1c08749  0.75
2021 Sharp CH, Bukowski BC, Li H, Johnson EM, Ilic S, Morris AJ, Gersappe D, Snurr RQ, Morris JR. Nanoconfinement and mass transport in metal-organic frameworks. Chemical Society Reviews. 50: 11530-11558. PMID 34661217 DOI: 10.1039/d1cs00558h  0.762
2021 Li Z, Bucior BJ, Chen H, Haranczyk M, Siepmann JI, Snurr RQ. Machine learning using host/guest energy histograms to predict adsorption in metal-organic frameworks: Application to short alkanes and Xe/Kr mixtures. The Journal of Chemical Physics. 155: 014701. PMID 34241399 DOI: 10.1063/5.0050823  0.822
2021 Mian MR, Chen H, Cao R, Kirlikovali KO, Snurr RQ, Islamoglu T, Farha OK. Insights into Catalytic Hydrolysis of Organophosphonates at M-OH Sites of Azolate-Based Metal Organic Frameworks. Journal of the American Chemical Society. PMID 34160219 DOI: 10.1021/jacs.1c03901  0.616
2021 Chen XY, Chen H, Đorđević L, Guo QH, Wu H, Wang Y, Zhang L, Jiao Y, Cai K, Chen H, Stern CL, Stupp SI, Snurr RQ, Shen D, Stoddart JF. Selective Photodimerization in a Cyclodextrin Metal-Organic Framework. Journal of the American Chemical Society. PMID 34080831 DOI: 10.1021/jacs.1c03277  0.635
2021 Liu J, Chen Z, Wang R, Alayoglu S, Islamoglu T, Lee SJ, Sheridan TR, Chen H, Snurr RQ, Farha OK, Hupp JT. Zirconium Metal-Organic Frameworks Integrating Chloride Ions for Ammonia Capture and/or Chemical Separation. Acs Applied Materials & Interfaces. PMID 33961384 DOI: 10.1021/acsami.1c03717  0.631
2021 Liu J, Lu Z, Chen Z, Rimoldi M, Howarth AJ, Chen H, Alayoglu S, Snurr RQ, Farha OK, Hupp JT. Ammonia Capture within Zirconium Metal-Organic Frameworks: Reversible and Irreversible Uptake. Acs Applied Materials & Interfaces. PMID 33886253 DOI: 10.1021/acsami.1c02370  0.664
2021 Yao Z, Sánchez-Lengeling B, Bobbitt NS, Bucior BJ, Kumar SGH, Collins SP, Burns T, Woo TK, Farha OK, Snurr RQ, Aspuru-Guzik A. Inverse design of nanoporous crystalline reticular materials with deep generative models Nature Machine Intelligence. 3: 76-86. DOI: 10.1038/s42256-020-00271-1  0.774
2021 Rosen AS, Iyer SM, Ray D, Yao Z, Aspuru-Guzik A, Gagliardi L, Notestein JM, Snurr RQ. Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery Matter. 4: 1578-1597. DOI: 10.1016/J.MATT.2021.02.015  0.575
2020 Bukowski BC, Snurr RQ. Topology-Dependent Alkane Diffusion in Zirconium Metal-Organic Frameworks. Acs Applied Materials & Interfaces. PMID 33269907 DOI: 10.1021/acsami.0c17797  0.768
2020 von Wedelstedt A, Chen H, Kalies G, Snurr RQ. Do Internal and External Surfaces of Metal-Organic Frameworks Have the Same Hydrophobicity? Insights from Molecular Simulations. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 33086785 DOI: 10.1021/acs.langmuir.0c02527  0.652
2020 Chen Y, Zhang X, Chen H, Drout RJ, Chen Z, Mian MR, Maldonado RR, Ma K, Wang X, Xia Q, Li Z, Islamoglu T, Snurr RQ, Farha OK. Tuning the Atrazine Binding Sites in An Indium-Based Flexible Metal-Organic Framework. Acs Applied Materials & Interfaces. PMID 32909742 DOI: 10.1021/Acsami.0C13022  0.719
2020 Wang R, Bukowski BC, Duan J, Sheridan TR, Atilgan A, Zhang K, Snurr RQ, Hupp JT. Investigating the Process and Mechanism of Molecular Transport within a Representative Solvent-filled Metal-Organic Framework. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 32841562 DOI: 10.1021/Acs.Langmuir.0C01999  0.768
2020 Mendonca ML, Ray D, Cramer CJ, Snurr RQ. Exploring the Effects of Node Topology, Connectivity, and Metal Identity on the Binding of Nerve Agents and Their Hydrolysis Products in Metal-Organic Frameworks. Acs Applied Materials & Interfaces. PMID 32627522 DOI: 10.1021/Acsami.0C08417  0.796
2020 Drout RJ, Kato S, Chen H, Son FA, Otake KI, Islamoglu T, Snurr RQ, Farha OK. Isothermal Titration Calorimetry to Explore the Parameter Space of Organophosphorus Agrochemical Adsorption in MOFs. Journal of the American Chemical Society. PMID 32614581 DOI: 10.1021/Jacs.0C04668  0.699
2020 Rosen AS, Notestein JM, Snurr RQ. Comparing GGA, GGA+U, and meta-GGA functionals for redox-dependent binding at open metal sites in metal-organic frameworks. The Journal of Chemical Physics. 152: 224101. PMID 32534539 DOI: 10.1063/5.0010166  0.771
2020 Barona M, Snurr RQ. Exploring the Tunability of Trimetallic MOF Nodes for Partial Oxidation of Methane to Methanol. Acs Applied Materials & Interfaces. PMID 32427460 DOI: 10.1021/Acsami.0C06241  0.763
2020 Rosen AS, Notestein JM, Snurr RQ. High-Valent Metal-Oxo Species at the Nodes of Metal-Triazolate Frameworks: The Effects of Ligand Exchange and Two-State Reactivity for C-H Bond Activation. Angewandte Chemie (International Ed. in English). PMID 32227416 DOI: 10.1002/Anie.202004458  0.756
2020 Rosen AS, Mian MR, Islamoglu T, Chen H, Farha OK, Notestein JM, Snurr RQ. Tuning the Redox Activity of Metal-Organic Frameworks for Enhanced, Selective O Binding: Design Rules and Ambient Temperature O Chemisorption in a Cobalt-Triazolate Framework. Journal of the American Chemical Society. PMID 32031371 DOI: 10.1021/Jacs.9B12401  0.809
2020 Barona M, Gaggioli CA, Gagliardi L, Snurr RQ. DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol. The Journal of Physical Chemistry. A. PMID 32017850 DOI: 10.1021/Acs.Jpca.9B11835  0.743
2020 Guo QH, Jia M, Liu Z, Qiu Y, Chen H, Shen D, Zhang X, Tu Q, Ryder MR, Chen H, Li P, Xu Y, Li P, Chen Z, Shekhawat GS, ... ... Snurr RQ, et al. Single-Crystal Polycationic Polymers Obtained by Single-Crystal-to-Single-Crystal Photopolymerization. Journal of the American Chemical Society. PMID 32017550 DOI: 10.1021/Jacs.9B13790  0.615
2020 Chen H, Snurr RQ. Understanding the Loading Dependence of Adsorbate Diffusivities in Hierarchical Metal-Organic Frameworks. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 31957450 DOI: 10.1021/Acs.Langmuir.9B03802  0.667
2020 Chen H, Snurr RQ. Insights into Catalytic Gas-Phase Hydrolysis of Organophosphate Chemical Warfare Agents by MOF-Supported Bimetallic Metal-Oxo Clusters. Acs Applied Materials & Interfaces. PMID 31909586 DOI: 10.1021/Acsami.9B19484  0.666
2020 Yancy-Caballero D, Leperi KT, Bucior BJ, Richardson RK, Islamoglu T, Farha OK, You F, Snurr RQ. Process-level modelling and optimization to evaluate metal–organic frameworks for post-combustion capture of CO2 Molecular Systems Design & Engineering. 5: 1205-1218. DOI: 10.1039/d0me00060d  0.804
2020 Mendonca ML, Snurr RQ. Computational Screening of Metal–Organic Framework-Supported Single-Atom Transition-Metal Catalysts for the Gas-Phase Hydrolysis of Nerve Agents Acs Catalysis. 10: 1310-1323. DOI: 10.1021/Acscatal.9B03594  0.791
2020 Hicks KE, Rosen AS, Syed ZH, Snurr RQ, Farha OK, Notestein JM. Zr6O8 Node-Catalyzed Butene Hydrogenation and Isomerization in the Metal–Organic Framework NU-1000 Acs Catalysis. 10: 14959-14970. DOI: 10.1021/acscatal.0c03579  0.574
2020 Wasson MC, Zhang X, Otake K, Rosen AS, Alayoglu S, Krzyaniak MD, Chen Z, Redfern LR, Robison L, Son FA, Chen Y, Islamoglu T, Notestein JM, Snurr RQ, Wasielewski MR, et al. Supramolecular Porous Assemblies of Atomically Precise Catalytically Active Cerium-Based Clusters Chemistry of Materials. DOI: 10.1021/Acs.Chemmater.0C02740  0.743
2020 Ma K, Li P, Xin JH, Chen Y, Chen Z, Goswami S, Liu X, Kato S, Chen H, Zhang X, Bai J, Wasson MC, Maldonado RR, Snurr RQ, Farha OK. Ultrastable Mesoporous Hydrogen-Bonded Organic Framework-Based Fiber Composites toward Mustard Gas Detoxification Cell Reports Physical Science. 1: 100024. DOI: 10.1016/j.xcrp.2020.100024  0.584
2020 Samek IA, Bobbitt NS, Snurr RQ, Stair PC. Structure and activity of mixed VOx-CeO2 domains supported on alumina in cyclohexane oxidative dehydrogenation Journal of Catalysis. 384: 147-158. DOI: 10.1016/J.Jcat.2020.02.017  0.794
2020 Bobbitt NS, Rosen AS, Snurr RQ. Topological effects on separation of alkane isomers in metal−organic frameworks Fluid Phase Equilibria. 519: 112642. DOI: 10.1016/J.Fluid.2020.112642  0.659
2019 Wang F, Chen Z, Chen H, Goetjen TA, Li P, Wang X, Alayoglu S, Ma K, Chen Y, Wang T, Islamoglu T, Fang Y, Snurr RQ, Farha OK. Interplay of Lewis and Brønsted Acid Sites in Zr-Based Metal-Organic Frameworks for Efficient Esterification of Biomass-Derived Levulinic Acid. Acs Applied Materials & Interfaces. PMID 31441295 DOI: 10.1021/Acsami.9B07769  0.644
2019 Colón YJ, Snurr RQ. The effect of co-adsorbed solvent molecules on H binding to metal alkoxides. Physical Chemistry Chemical Physics : Pccp. PMID 30994123 DOI: 10.1039/C9Cp00754G  0.743
2019 Bae J, Samek IA, Stair PC, Snurr RQ. Investigation of the Hydrophobic Nature of Metal Oxide Surfaces Created by Atomic Layer Deposition. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 30970206 DOI: 10.1021/Acs.Langmuir.9B00577  0.795
2019 Mendonca ML, Snurr RQ. Screening for improved nerve agent simulants and insights into organophosphate hydrolysis reactions from DFT and QSAR modeling. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30924220 DOI: 10.1002/Chem.201900655  0.785
2019 Rosen AS, Notestein JM, Snurr RQ. Identifying promising metal-organic frameworks for heterogeneous catalysis via high-throughput periodic density functional theory. Journal of Computational Chemistry. PMID 30715733 DOI: 10.1002/Jcc.25787  0.765
2019 Kato S, Otake KI, Chen H, Akpinar I, Buru CT, Islamoglu T, Snurr RQ, Farha OK. Zirconium-Based Metal-Organic Frameworks for the Removal of Protein-Bound Uremic Toxin from Human Serum Albumin. Journal of the American Chemical Society. PMID 30707010 DOI: 10.1021/Jacs.8B12525  0.695
2019 Bobbitt NS, Snurr RQ. Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage Molecular Simulation. 45: 1069-1081. DOI: 10.1080/08927022.2019.1597271  0.304
2019 Gopalan A, Bucior BJ, Bobbitt NS, Snurr RQ. Prediction of hydrogen adsorption in nanoporous materials from the energy distribution of adsorption sites Molecular Physics. 117: 3683-3694. DOI: 10.1080/00268976.2019.1658910  0.815
2019 Müller P, Bucior B, Tuci G, Luconi L, Getzschmann J, Kaskel S, Snurr RQ, Giambastiani G, Rossin A. Computational screening, synthesis and testing of metal–organic frameworks with a bithiazole linker for carbon dioxide capture and its green conversion into cyclic carbonates Molecular Systems Design & Engineering. 4: 1000-1013. DOI: 10.1039/C9ME00062C  0.796
2019 Bucior BJ, Bobbitt NS, Islamoglu T, Goswami S, Gopalan A, Yildirim T, Farha OK, Bagheri N, Snurr RQ. Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks Molecular Systems Design & Engineering. 4: 162-174. DOI: 10.1039/C8ME00050F  0.798
2019 Limvorapitux R, Chen H, Mendonca ML, Liu M, Snurr RQ, Nguyen ST. Elucidating the mechanism of the UiO-66-catalyzed sulfide oxidation: activity and selectivity enhancements through changes in the node coordination environment and solvent Catalysis Science & Technology. 9: 327-335. DOI: 10.1039/C8Cy01139G  0.771
2019 Chen H, Chen Z, Farha OK, Snurr RQ. High Propane and Isobutane Adsorption Cooling Capacities in Zirconium-Based Metal–Organic Frameworks Predicted by Molecular Simulations Acs Sustainable Chemistry & Engineering. 7: 18242-18246. DOI: 10.1021/Acssuschemeng.9B05368  0.695
2019 Leperi KT, Chung YG, You F, Snurr RQ. Development of a General Evaluation Metric for Rapid Screening of Adsorbent Materials for Postcombustion CO2 Capture Acs Sustainable Chemistry & Engineering. 7: 11529-11539. DOI: 10.1021/Acssuschemeng.9B01418  0.811
2019 Barona M, Ahn S, Morris W, Hoover W, Notestein JM, Farha OK, Snurr RQ. Computational Predictions and Experimental Validation of Alkane Oxidative Dehydrogenation by Fe2M MOF Nodes Acs Catalysis. 10: 1460-1469. DOI: 10.1021/Acscatal.9B03932  0.788
2019 Rosen AS, Notestein JM, Snurr RQ. Structure–Activity Relationships That Identify Metal–Organic Framework Catalysts for Methane Activation Acs Catalysis. 9: 3576-3587. DOI: 10.1021/Acscatal.8B05178  0.765
2019 Chung YG, Haldoupis E, Bucior BJ, Haranczyk M, Lee S, Zhang H, Vogiatzis KD, Milisavljevic M, Ling S, Camp JS, Slater B, Siepmann JI, Sholl DS, Snurr RQ. Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019 Journal of Chemical & Engineering Data. 64: 5985-5998. DOI: 10.1021/Acs.Jced.9B00835  0.778
2019 Leperi KT, Yancy-Caballero D, Snurr RQ, You F. 110th Anniversary: Surrogate Models Based on Artificial Neural Networks to Simulate and Optimize Pressure Swing Adsorption Cycles for CO2 Capture Industrial & Engineering Chemistry Research. 58: 18241-18252. DOI: 10.1021/Acs.Iecr.9B02383  0.802
2019 Chen H, Chen Z, Zhang L, Li P, Liu J, Redfern LR, Moribe S, Cui Q, Snurr RQ, Farha OK. Toward Design Rules of Metal–Organic Frameworks for Adsorption Cooling: Effect of Topology on the Ethanol Working Capacity Chemistry of Materials. 31: 2702-2706. DOI: 10.1021/Acs.Chemmater.9B00062  0.642
2019 Bucior BJ, Rosen AS, Haranczyk M, Yao Z, Ziebel ME, Farha OK, Hupp JT, Siepmann JI, Aspuru-Guzik A, Snurr RQ. Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis Crystal Growth & Design. 19: 6682-6697. DOI: 10.1021/Acs.Cgd.9B01050  0.792
2019 Guo Q, Liu Z, Li P, Shen D, Xu Y, Ryder MR, Chen H, Stern CL, Malliakas CD, Zhang X, Zhang L, Qiu Y, Shi Y, Snurr RQ, Philp D, et al. A Hierarchical Nanoporous Diamondoid Superstructure Chem. 5: 2353-2364. DOI: 10.1016/J.Chempr.2019.06.011  0.637
2019 Gonçalves DV, Snurr RQ, Lucena SMP. Impact of H2O and CO2 on methane storage in metal–organic frameworks Adsorption-Journal of the International Adsorption Society. 25: 1633-1642. DOI: 10.1007/S10450-019-00165-8  0.417
2019 Mendonca ML, Snurr RQ. Cover Feature: Screening for Improved Nerve Agent Simulants and Insights into Organophosphate Hydrolysis Reactions from DFT and QSAR Modeling (Chem. Eur. J. 39/2019) Chemistry: a European Journal. 25: 9118-9118. DOI: 10.1002/Chem.201901736  0.77
2018 Patel HA, Selberg J, Salah D, Chen H, Liao Y, Nalluri SKM, Farha OK, Snurr RQ, Rolandi M, Stoddart JF. Proton Conduction in Tröger's Base Linked Poly(crown ether)s. Acs Applied Materials & Interfaces. PMID 29869495 DOI: 10.1021/Acsami.8B05532  0.631
2018 Moghadam PZ, Islamoglu T, Goswami S, Exley J, Fantham M, Kaminski CF, Snurr RQ, Farha OK, Fairen-Jimenez D. Computer-aided discovery of a metal-organic framework with superior oxygen uptake. Nature Communications. 9: 1378. PMID 29643387 DOI: 10.1038/S41467-018-03892-8  0.773
2018 Hwang S, Gopalan A, Hovestadt M, Piepenbreier F, Chmelik C, Hartmann M, Snurr RQ, Kärger J. Anomaly in the Chain Length Dependence of n-Alkane Diffusion in ZIF-4 Metal-Organic Frameworks. Molecules (Basel, Switzerland). 23. PMID 29543777 DOI: 10.3390/Molecules23030668  0.537
2018 Nauert SL, Rosen AS, Kim H, Snurr RQ, Stair PC, Notestein JM. Evidence for Copper Dimers in Low-Loaded CuOx/SiO2Catalysts for Cyclohexane Oxidative Dehydrogenation Acs Catalysis. 8: 9775-9789. DOI: 10.1021/Acscatal.8B02532  0.732
2018 Samek IA, Bobbitt NS, Snurr RQ, Stair PC. Interactions of VOx Species with Amorphous TiO2 Domains on ALD-Derived Alumina-Supported Materials The Journal of Physical Chemistry C. 123: 7988-7999. DOI: 10.1021/Acs.Jpcc.8B07424  0.792
2018 Chen H, Liao P, Mendonca ML, Snurr RQ. Insights into Catalytic Hydrolysis of Organophosphate Warfare Agents by Metal–Organic Framework NU-1000 The Journal of Physical Chemistry C. 122: 12362-12368. DOI: 10.1021/Acs.Jpcc.8B03641  0.797
2018 Rosen AS, Notestein JM, Snurr RQ. Comprehensive Phase Diagrams of MoS2 Edge Sites Using Dispersion-Corrected DFT Free Energy Calculations The Journal of Physical Chemistry C. 122: 15318-15329. DOI: 10.1021/Acs.Jpcc.8B02524  0.759
2018 Bobbitt NS, Snurr RQ. Competitive Adsorption of Methyl Bromide and Water on Metal Catecholates: Insights from Density Functional Theory Industrial & Engineering Chemistry Research. 57: 17488-17495. DOI: 10.1021/Acs.Iecr.8B04377  0.326
2018 Doan HA, Li Z, Farha OK, Hupp JT, Snurr RQ. Theoretical insights into direct methane to methanol conversion over supported dicopper oxo nanoclusters Catalysis Today. 312: 2-9. DOI: 10.1016/J.Cattod.2018.03.063  0.333
2018 Pellizzeri S, Barona M, Bernales V, Miró P, Liao P, Gagliardi L, Snurr RQ, Getman RB. Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene Catalysis Today. 312: 149-157. DOI: 10.1016/J.Cattod.2018.02.024  0.801
2017 Argueta E, Shaji J, Gopalan A, Liao P, Snurr RQ, Gomez-Gualdron DA. Molecular building block-based electronic charges for high-throughput screening of MOFs for adsorption applications. Journal of Chemical Theory and Computation. PMID 29227644 DOI: 10.1021/Acs.Jctc.7B00841  0.586
2017 Li S, Chung YG, Simon CM, Snurr RQ. High-Throughput Computational Screening of Multivariate Metal-Organic Frameworks (MTV-MOFs) for CO2 Capture. The Journal of Physical Chemistry Letters. 8: 6135-6141. PMID 29206043 DOI: 10.1021/Acs.Jpclett.7B02700  0.759
2017 Kim KC, Fairen-Jimenez D, Snurr RQ. Computational screening of functional groups for capture of toxic industrial chemicals in porous materials. Physical Chemistry Chemical Physics : Pccp. PMID 29168516 DOI: 10.1039/C7Cp06521C  0.621
2017 Moghadam PZ, Ivy JF, Arvapally RK, Dos Santos AM, Pearson JC, Zhang L, Tylianakis E, Ghosh P, Oswald IWH, Kaipa U, Wang X, Wilson AK, Snurr RQ, Omary MA. Adsorption and molecular siting of CO2, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation. Chemical Science. 8: 3989-4000. PMID 28553541 DOI: 10.1039/C7Sc00278E  0.761
2017 Liao P, Getman RB, Snurr RQ. Optimizing Open Iron Sites in Metal-Organic Frameworks for Ethane Oxidation: A First-Principles Study. Acs Applied Materials & Interfaces. PMID 28394564 DOI: 10.1021/Acsami.7B02195  0.735
2017 Gómez-Gualdrón DA, Wang TC, García-Holley P, Sawelewa RM, Argueta E, Snurr RQ, Hupp JT, Yildirim T, Farha OK. Understanding Volumetric and Gravimetric Hydrogen Adsorption Trade-off in Metal-Organic Frameworks. Acs Applied Materials & Interfaces. PMID 28387498 DOI: 10.1021/Acsami.7B01190  0.42
2017 Bobbitt NS, Mendonca ML, Howarth AJ, Islamoglu T, Hupp JT, Farha OK, Snurr RQ. Metal-organic frameworks for the removal of toxic industrial chemicals and chemical warfare agents. Chemical Society Reviews. PMID 28345694 DOI: 10.1039/C7Cs00108H  0.807
2017 Whitford CL, Stephenson CJ, Gómez-Gualdrón DA, Hupp JT, Farha OK, Snurr RQ, Stair PC. Elucidating the Nanoparticle–Metal Organic Framework Interface of Pt@ZIF-8 Catalysts The Journal of Physical Chemistry C. 121: 25079-25091. DOI: 10.1021/Acs.Jpcc.7B06773  0.789
2017 Zhang H, Snurr RQ. Computational Study of Water Adsorption in the Hydrophobic Metal–Organic Framework ZIF-8: Adsorption Mechanism and Acceleration of the Simulations Journal of Physical Chemistry C. 121: 24000-24010. DOI: 10.1021/Acs.Jpcc.7B06405  0.683
2017 Stoneburner SJ, Livermore V, McGreal ME, Yu D, Vogiatzis KD, Snurr RQ, Gagliardi L. Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation Journal of Physical Chemistry C. 121: 10463-10469. DOI: 10.1021/Acs.Jpcc.7B02685  0.361
2017 Bobbitt NS, Snurr RQ. Ab Initio Screening of Metal Catecholates for Adsorption of Toxic Pnictogen Hydride Gases Industrial & Engineering Chemistry Research. 56: 14324-14336. DOI: 10.1021/Acs.Iecr.7B02946  0.396
2017 Chung YG, Bai P, Haranczyk M, Leperi KT, Li P, Zhang H, Wang TC, Duerinck T, You F, Hupp JT, Farha OK, Siepmann JI, Snurr RQ. Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation Chemistry of Materials. 29: 6315-6328. DOI: 10.1021/Acs.Chemmater.7B01565  0.804
2017 Colón YJ, Gómez-Gualdrón DA, Snurr RQ. Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications Crystal Growth & Design. 17: 5801-5810. DOI: 10.1021/Acs.Cgd.7B00848  0.726
2016 Chen Q, Sun J, Li P, Hod I, Moghadam PZ, Kean ZS, Snurr RQ, Hupp JT, Farha OK, Stoddart JF. A Redox-Active Bistable Molecular Switch Mounted inside a Metal-Organic Framework. Journal of the American Chemical Society. PMID 27797189 DOI: 10.1021/Jacs.6B09880  0.692
2016 Deria P, Gómez-Gualdrón DA, Hod I, Snurr RQ, Hupp JT, Farha OK. Framework-Topology-Dependent Catalytic Activity of Zirconium-Based (Porphinato)zinc(II) MOFs. Journal of the American Chemical Society. PMID 27768297 DOI: 10.1021/Jacs.6B09113  0.357
2016 Chung YG, Gómez-Gualdrón DA, Li P, Leperi KT, Deria P, Zhang H, Vermeulen NA, Stoddart JF, You F, Hupp JT, Farha OK, Snurr RQ. In silico discovery of metal-organic frameworks for precombustion CO2 capture using a genetic algorithm. Science Advances. 2: e1600909. PMID 27757420 DOI: 10.1126/Sciadv.1600909  0.802
2016 Meza-Morales PJ, Gómez-Gualdrón DA, Arrieta-Perez RR, Hernández-Maldonado AJ, Snurr RQ, Curet-Arana MC. CO2 adsorption-induced structural changes in coordination polymer ligands elucidated via molecular simulations and experiments. Dalton Transactions (Cambridge, England : 2003). PMID 27722350 DOI: 10.1039/C6Dt02994A  0.792
2016 Li S, Chung YG, Snurr RQ. High-throughput Screening of Metal-Organic Frameworks for CO2 Capture in the Presence of Water. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 27627635 DOI: 10.1021/Acs.Langmuir.6B02803  0.769
2016 Hartlieb KJ, Holcroft JM, Moghadam PZ, Vermeulen NA, Algaradah MM, Nassar MS, Botros YY, Snurr RQ, Stoddart JF. CD-MOF: A Versatile Separation Medium. Journal of the American Chemical Society. PMID 26812983 DOI: 10.1021/Jacs.5B12860  0.66
2016 Gómez-Gualdrón DA, Colón YJ, Zhang X, Wang TC, Chen Y, Hupp JT, Yildirim T, Farha OK, Zhang J, Snurr RQ. Evaluating topologically diverse metal–organic frameworks for cryo-adsorbed hydrogen storage Energy & Environmental Science. 9: 3279-3289. DOI: 10.1039/C6Ee02104B  0.726
2016 Kwon S, Liao P, Stair PC, Snurr RQ. Alkaline-earth metal-oxide overlayers on TiO2: application toward CO2 photoreduction Catalysis Science & Technology. 6: 7885-7895. DOI: 10.1039/C6Cy01661H  0.796
2016 Bobbitt NS, Chen J, Snurr RQ. High-Throughput Screening of Metal-Organic Frameworks for Hydrogen Storage at Cryogenic Temperature Journal of Physical Chemistry C. 120: 27328-27341. DOI: 10.1021/Acs.Jpcc.6B08729  0.388
2016 Leperi KT, Snurr RQ, You F. Optimization of Two-Stage Pressure/Vacuum Swing Adsorption with Variable Dehydration Level for Postcombustion Carbon Capture Industrial and Engineering Chemistry Research. 55: 3338-3350. DOI: 10.1021/Acs.Iecr.5B03122  0.798
2016 Nazarian D, Camp JS, Chung YG, Snurr RQ, Sholl DS. Large-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory Chemistry of Materials. 29: 2521-2528. DOI: 10.1021/Acs.Chemmater.6B04226  0.73
2016 Li P, Modica J, Howarth A, Vargas L. E, Moghadam P, Snurr R, Mrksich M, Hupp J, Farha O. Toward Design Rules for Enzyme Immobilization in Hierarchical Mesoporous Metal-Organic Frameworks Chem. 1: 154-169. DOI: 10.1016/J.Chempr.2016.05.001  0.653
2016 Pellizzeri S, Jones IA, Doan HA, Snurr RQ, Getman RB. Using Gas-Phase Clusters to Screen Porphyrin-Supported Nanocluster Catalysts for Ethane Oxidation to Ethanol Catalysis Letters. 146: 2566-2573. DOI: 10.1007/S10562-016-1890-7  0.659
2015 Deria P, Chung YG, Snurr RQ, Hupp JT, Farha OK. Water stabilization of Zr-based metal-organic frameworks solvent-assisted ligand incorporation. Chemical Science. 6: 5172-5176. PMID 30155009 DOI: 10.1039/C5Sc01784J  0.715
2015 Chakraborty S, Colón YJ, Snurr RQ, Nguyen ST. Hierarchically porous organic polymers: highly enhanced gas uptake and transport through templated synthesis. Chemical Science. 6: 384-389. PMID 28966764 DOI: 10.1039/C4Sc02502D  0.718
2015 Gomez-Gualdron DA, Moghadam PZ, Hupp JT, Farha OK, Snurr RQ. On the application of consistency criteria to calculate BET areas of micro- and mesoporous metal-organic frameworks. Journal of the American Chemical Society. PMID 26651496 DOI: 10.1021/Jacs.5B10266  0.694
2015 Gomez-Gualdron DA, Dix ST, Getman RB, Snurr RQ. A modelling approach for MOF-encapsulated metal catalysts and application to n-butane oxidation. Physical Chemistry Chemical Physics : Pccp. 17: 27596-608. PMID 26426485 DOI: 10.1039/C5Cp04705F  0.708
2015 Katz MJ, Howarth AJ, Moghadam PZ, DeCoste JB, Snurr RQ, Hupp JT, Farha OK. High volumetric uptake of ammonia using Cu-MOF-74/Cu-CPO-27. Dalton Transactions (Cambridge, England : 2003). PMID 26420362 DOI: 10.1039/C5Dt03436A  0.622
2015 Deria P, Gómez-Gualdrón DA, Bury W, Schaef HT, Wang TC, Thallapally PK, Sarjeant AA, Snurr RQ, Hupp JT, Farha OK. Ultraporous, Water Stable, and Breathing Zirconium-Based Metal-Organic Frameworks with ftw Topology. Journal of the American Chemical Society. 137: 13183-90. PMID 26387968 DOI: 10.1021/Jacs.5B08860  0.372
2015 Vargas L E, Snurr RQ. Heterogeneous Diffusion of Alkanes in the Hierarchical Metal-Organic Framework NU-1000. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 26302209 DOI: 10.1021/Acs.Langmuir.5B02420  0.366
2015 McGonigal PR, Deria P, Hod I, Moghadam PZ, Avestro AJ, Horwitz NE, Gibbs-Hall IC, Blackburn AK, Chen D, Botros YY, Wasielewski MR, Snurr RQ, Hupp JT, Farha OK, Stoddart JF. Electrochemically addressable trisradical rotaxanes organized within a metal-organic framework. Proceedings of the National Academy of Sciences of the United States of America. PMID 26283386 DOI: 10.1073/Pnas.1514485112  0.689
2015 Deria P, Li S, Zhang H, Snurr RQ, Hupp JT, Farha OK. A MOF platform for incorporation of complementary organic motifs for CO2 binding. Chemical Communications (Cambridge, England). PMID 26145451 DOI: 10.1039/C5Cc04808G  0.681
2015 Holcroft JM, Hartlieb KJ, Moghadam PZ, Bell JG, Barin G, Ferris DP, Bloch ED, Algaradah MM, Nassar MS, Botros YY, Thomas KM, Long JR, Snurr RQ, Stoddart JF. Carbohydrate-mediated purification of petrochemicals. Journal of the American Chemical Society. 137: 5706-19. PMID 25806952 DOI: 10.1021/ja511878b  0.638
2015 Mondloch JE, Katz MJ, Isley WC, Ghosh P, Liao P, Bury W, Wagner GW, Hall MG, DeCoste JB, Peterson GW, Snurr RQ, Cramer CJ, Hupp JT, Farha OK. Destruction of chemical warfare agents using metal-organic frameworks. Nature Materials. 14: 512-6. PMID 25774952 DOI: 10.1038/Nmat4238  0.725
2015 Wang TC, Bury W, Gómez-Gualdrón DA, Vermeulen NA, Mondloch JE, Deria P, Zhang K, Moghadam PZ, Sarjeant AA, Snurr RQ, Stoddart JF, Hupp JT, Farha OK. Ultrahigh surface area zirconium MOFs and insights into the applicability of the BET theory. Journal of the American Chemical Society. 137: 3585-91. PMID 25723400 DOI: 10.1021/Ja512973B  0.697
2015 Simon CM, Kim J, Gomez-Gualdron DA, Chung YG, Martin RL, Mercado R, Deem MW, Gunter D, Haranczyk M, Snurr RQ, Smit B. Computer-Aided Search for Materials to Store Natural Gas for Vehicles Frontiers For Young Minds. 3. DOI: 10.3389/frym.2015.00011  0.655
2015 Sikora BJ, Colón YJ, Snurr RQ. Continuous fractional component Monte Carlo simulations of high-density adsorption in metal–organic frameworks Molecular Simulation. DOI: 10.1080/08927022.2015.1043629  0.787
2015 Dubbeldam D, Calero S, Ellis DE, Snurr RQ. RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials Molecular Simulation. DOI: 10.1080/08927022.2015.1010082  0.631
2015 Moghadam PZ, Fairen-Jimenez D, Snurr RQ. Efficient identification of hydrophobic MOFs: Application in the capture of toxic industrial chemicals Journal of Materials Chemistry A. 4: 529-536. DOI: 10.1039/C5Ta06472D  0.775
2015 Deria P, Chung YG, Snurr RQ, Hupp JT, Farha OK. Water stabilization of Zr6-based metal-organic frameworks via solvent-assisted ligand incorporation Chemical Science. 6: 5172-5176. DOI: 10.1039/c5sc01784j  0.685
2015 Zhang H, Deria P, Farha OK, Hupp JT, Snurr RQ. A thermodynamic tank model for studying the effect of higher hydrocarbons on natural gas storage in metal-organic frameworks Energy and Environmental Science. 8: 1501-1510. DOI: 10.1039/C5Ee00808E  0.675
2015 Chakraborty S, Colón YJ, Snurr RQ, Nguyen ST. Hierarchically porous organic polymers: Highly enhanced gas uptake and transport through templated synthesis Chemical Science. 6: 384-389. DOI: 10.1039/c4sc02502d  0.665
2015 Simon CM, Kim J, Gomez-Gualdron DA, Camp JS, Chung YG, Martin RL, Mercado R, Deem MW, Gunter D, Haranczyk M, Sholl DS, Snurr RQ, Smit B. The materials genome in action: Identifying the performance limits for methane storage Energy and Environmental Science. 8: 1190-1199. DOI: 10.1039/C4Ee03515A  0.746
2015 Moghadam PZ, Ghosh P, Snurr RQ. Understanding the effects of preadsorbed perfluoroalkanes on the adsorption of water and ammonia in MOFs Journal of Physical Chemistry C. 119: 3163-3170. DOI: 10.1021/Jp511835D  0.732
2015 McDaniel JG, Li S, Tylianakis E, Snurr RQ, Schmidt JR. Evaluation of force field performance for high-throughput screening of gas uptake in metal-organic frameworks Journal of Physical Chemistry C. 119: 3143-3152. DOI: 10.1021/Jp511674W  0.41
2015 Kim KC, Moghadam PZ, Fairen-Jimenez D, Snurr RQ. Computational screening of metal catecholates for ammonia capture in metal-organic frameworks Industrial and Engineering Chemistry Research. 54: 3257-3267. DOI: 10.1021/Ie504945W  0.766
2015 Zeng Y, Moghadam PZ, Snurr RQ. Pore Size Dependence of Adsorption and Separation of Thiophene/Benzene Mixtures in Zeolites Journal of Physical Chemistry C. 119: 15263-15273. DOI: 10.1021/Acs.Jpcc.5B03156  0.713
2015 Kwon S, Schweitzer NM, Park S, Stair PC, Snurr RQ. A kinetic study of vapor-phase cyclohexene epoxidation by H2O2 over mesoporous TS-1 Journal of Catalysis. 326: 107-115. DOI: 10.1016/J.Jcat.2015.04.005  0.79
2015 Gómez-Gualdrón DA, Simon CM, Lassman W, Chen D, Martin RL, Haranczyk M, Farha OK, Smit B, Snurr RQ. Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials Chemical Engineering Science. DOI: 10.1016/J.Ces.2016.02.030  0.582
2015 Borah B, Zhang H, Snurr RQ. Diffusion of methane and other alkanes in metal-organic frameworks for natural gas storage Chemical Engineering Science. 124: 135-143. DOI: 10.1016/J.Ces.2014.09.031  0.645
2015 Leperi KT, Snurr RQ, You F. Optimization of Pressure/Vacuum Swing Adsorption with Variable Dehydration Levels for Post Combustion Carbon Capture Computer Aided Chemical Engineering. 37: 2447-2452. DOI: 10.1016/B978-0-444-63576-1.50102-3  0.791
2014 Bernini MC, Fairen-Jimenez D, Pasinetti M, Ramirez-Pastor AJ, Snurr RQ. Screening of bio-compatible metal-organic frameworks as potential drug carriers using Monte Carlo simulations. Journal of Materials Chemistry. B. 2: 766-774. PMID 32261308 DOI: 10.1039/C3Tb21328E  0.67
2014 Gutov OV, Bury W, Gomez-Gualdron DA, Krungleviciute V, Fairen-Jimenez D, Mondloch JE, Sarjeant AA, Al-Juaid SS, Snurr RQ, Hupp JT, Yildirim T, Farha OK. Water-stable zirconium-based metal-organic framework material with high-surface area and gas-storage capacities. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 12389-93. PMID 25123293 DOI: 10.1002/Chem.201402895  0.651
2014 Ghosh P, Colón YJ, Snurr RQ. Water adsorption in UiO-66: the importance of defects. Chemical Communications (Cambridge, England). 50: 11329-31. PMID 25116653 DOI: 10.1039/C4Cc04945D  0.768
2014 Colón YJ, Snurr RQ. High-throughput computational screening of metal-organic frameworks. Chemical Society Reviews. 43: 5735-49. PMID 24777001 DOI: 10.1039/C4Cs00070F  0.746
2014 Bae YS, Liu J, Wilmer CE, Sun H, Dickey AN, Kim MB, Benin AI, Willis RR, Barpaga D, LeVan MD, Snurr RQ. The effect of pyridine modification of Ni-DOBDC on CO2 capture under humid conditions. Chemical Communications (Cambridge, England). 50: 3296-8. PMID 24527490 DOI: 10.1039/C3Cc44954H  0.821
2014 Wilmer CE, Snurr RQ. Large-scale generation and screening of hypothetical metal-organic frameworks for applications in gas storage and separations. Topics in Current Chemistry. 345: 257-89. PMID 24197775 DOI: 10.1007/128_2013_490  0.68
2014 Leperi K, Gao H, Snurr RQ, You F. Modeling and optimization of a two-stage MOF-based pressure/vacuum swing adsorption process coupled with material selection Chemical Engineering Transactions. 39: 277-282. DOI: 10.3303/Cet1439047  0.796
2014 Bernini MC, Fairen-Jimenez D, Pasinetti M, Ramirez-Pastor AJ, Snurr RQ. Screening of bio-compatible metal-organic frameworks as potential drug carriers using Monte Carlo simulations Journal of Materials Chemistry B. 2: 766-774. DOI: 10.1039/c3tb21328e  0.581
2014 Weston MH, Colón YJ, Bae YS, Garibay SJ, Snurr RQ, Farha OK, Hupp JT, Nguyen ST. High propylene/propane adsorption selectivity in a copper(catecholate)- decorated porous organic polymer Journal of Materials Chemistry A. 2: 299-302. DOI: 10.1039/C3Ta12999C  0.794
2014 Gómez-Gualdrón DA, Wilmer CE, Farha OK, Hupp JT, Snurr RQ. Exploring the limits of methane storage and delivery in nanoporous materials Journal of Physical Chemistry C. 118: 6941-6951. DOI: 10.1021/Jp502359Q  0.703
2014 Kim KC, Lee CY, Fairen-Jimenez D, Nguyen ST, Hupp JT, Snurr RQ. Computational study of propylene and propane binding in metal-organic frameworks containing highly exposed Cu+ or Ag+ cations Journal of Physical Chemistry C. 118: 9086-9092. DOI: 10.1021/Jp502137J  0.646
2014 Colón YJ, Fairen-Jimenez D, Wilmer CE, Snurr RQ. High-throughput screening of porous crystalline materials for hydrogen storage capacity near room temperature Journal of Physical Chemistry C. 118: 5383-5389. DOI: 10.1021/Jp4122326  0.804
2014 Ghosh P, Kim KC, Snurr RQ. Modeling water and ammonia adsorption in hydrophobic metal-organic frameworks: Single components and mixtures Journal of Physical Chemistry C. 118: 1102-1110. DOI: 10.1021/Jp410758T  0.576
2014 Tuci G, Giambastiani G, Kwon S, Stair PC, Snurr RQ, Rossin A. Chiral Co(II) metal-organic framework in the heterogeneous catalytic oxidation of alkenes under aerobic and anaerobic conditions Acs Catalysis. 4: 1032-1039. DOI: 10.1021/Cs401003D  0.794
2014 Chung YG, Camp J, Haranczyk M, Sikora BJ, Bury W, Krungleviciute V, Yildirim T, Farha OK, Sholl DS, Snurr RQ. Computation-ready, experimental metal-organic frameworks: A tool to enable high-throughput screening of nanoporous crystals Chemistry of Materials. 26: 6185-6192. DOI: 10.1021/Cm502594J  0.795
2014 Gomez-Gualdron DA, Gutov OV, Krungleviciute V, Borah B, Mondloch JE, Hupp JT, Yildirim T, Farha OK, Snurr RQ. Computational design of metal-organic frameworks based on stable zirconium building units for storage and delivery of methane Chemistry of Materials. 26: 5632-5639. DOI: 10.1021/Cm502304E  0.367
2014 Barin G, Krungleviciute V, Gomez-Gualdron DA, Sarjeant AA, Snurr RQ, Hupp JT, Yildirim T, Farha OK. Isoreticular series of (3,24)-connected metal-organic frameworks: Facile synthesis and high methane uptake properties Chemistry of Materials. 26: 1912-1917. DOI: 10.1021/Cm404155S  0.347
2014 Kennedy RD, Clingerman DJ, Morris W, Wilmer CE, Sarjeant AA, Stern CL, O'Keeffe M, Snurr RQ, Hupp JT, Farha OK, Mirkin CA. Metallacarborane-based metal-organic framework with a complex topology Crystal Growth and Design. 14: 1324-1330. DOI: 10.1021/Cg401817G  0.649
2014 Sikora BJ, Winnegar R, Proserpio DM, Snurr RQ. Textural properties of a large collection of computationally constructed MOFs and zeolites Microporous and Mesoporous Materials. 186: 207-213. DOI: 10.1016/J.Micromeso.2013.11.041  0.659
2014 Colón YJ, Krishna R, Snurr RQ. Strong influence of the H2 binding energy on the Maxwell-Stefan diffusivity in NU-100, UiO-68, and IRMOF-16 Microporous and Mesoporous Materials. 185: 190-196. DOI: 10.1016/J.Micromeso.2013.10.031  0.721
2014 Bai P, Ghosh P, Sung JC, Kohen D, Siepmann JI, Snurr RQ. A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704 Fluid Phase Equilibria. 366: 146-151. DOI: 10.1016/J.Fluid.2013.07.018  0.56
2014 Qiao Z, Torres-Knoop A, Dubbeldam D, Fairen-Jimenez D, Zhou J, Snurr RQ. Advanced Monte Carlo simulations of the adsorption of chiral alcohols in a homochiral metal-organic framework Aiche Journal. 60: 2324-2334. DOI: 10.1002/Aic.14415  0.752
2013 Deria P, Mondloch JE, Tylianakis E, Ghosh P, Bury W, Snurr RQ, Hupp JT, Farha OK. Perfluoroalkane functionalization of NU-1000 via solvent-assisted ligand incorporation: synthesis and CO2 adsorption studies. Journal of the American Chemical Society. 135: 16801-4. PMID 24175709 DOI: 10.1021/Ja408959G  0.572
2013 Katz MJ, Brown ZJ, Colón YJ, Siu PW, Scheidt KA, Snurr RQ, Hupp JT, Farha OK. A facile synthesis of UiO-66, UiO-67 and their derivatives. Chemical Communications (Cambridge, England). 49: 9449-51. PMID 24008272 DOI: 10.1039/C3Cc46105J  0.685
2013 Mondloch JE, Bury W, Fairen-Jimenez D, Kwon S, DeMarco EJ, Weston MH, Sarjeant AA, Nguyen ST, Stair PC, Snurr RQ, Farha OK, Hupp JT. Vapor-phase metalation by atomic layer deposition in a metal-organic framework. Journal of the American Chemical Society. 135: 10294-7. PMID 23829224 DOI: 10.1021/Ja4050828  0.801
2013 Peng Y, Srinivas G, Wilmer CE, Eryazici I, Snurr RQ, Hupp JT, Yildirim T, Farha OK. Simultaneously high gravimetric and volumetric methane uptake characteristics of the metal-organic framework NU-111. Chemical Communications (Cambridge, England). 49: 2992-4. PMID 23459705 DOI: 10.1039/C3Cc40819A  0.685
2013 Kim KC, Yu D, Snurr RQ. Computational screening of functional groups for ammonia capture in metal-organic frameworks Langmuir. 29: 1446-1456. PMID 23305323 DOI: 10.1021/La3045237  0.315
2013 Son HJ, Jin S, Patwardhan S, Wezenberg SJ, Jeong NC, So M, Wilmer CE, Sarjeant AA, Schatz GC, Snurr RQ, Farha OK, Wiederrecht GP, Hupp JT. Light-harvesting and ultrafast energy migration in porphyrin-based metal-organic frameworks. Journal of the American Chemical Society. 135: 862-9. PMID 23249338 DOI: 10.1021/Ja310596A  0.651
2013 Chempath S, Düren T, Sarkisov L, Snurr RQ. Experiences with the publicly available multipurpose simulation code, Music Molecular Simulation. 39: 1223-1232. DOI: 10.1080/08927022.2013.819103  0.783
2013 Yu D, Yazaydin AO, Lane JR, Dietzel PDC, Snurr RQ. A combined experimental and quantum chemical study of CO2 adsorption in the metal-organic framework CPO-27 with different metals Chemical Science. 4: 3544-3556. DOI: 10.1039/C3Sc51319J  0.42
2013 Wilmer CE, Farha OK, Yildirim T, Eryazici I, Krungleviciute V, Sarjeant AA, Snurr RQ, Hupp JT. Gram-scale, high-yield synthesis of a robust metal-organic framework for storing methane and other gases Energy and Environmental Science. 6: 1158-1163. DOI: 10.1039/C3Ee24506C  0.692
2013 Lalonde MB, Getman RB, Lee JY, Roberts JM, Sarjeant AA, Scheidt KA, Georgiev PA, Embs JP, Eckert J, Farha OK, Snurr RQ, Hupp JT. A zwitterionic metal-organic framework with free carboxylic acid sites that exhibits enhanced hydrogen adsorption energies Crystengcomm. 15: 9408-9414. DOI: 10.1039/C3Ce40198G  0.709
2013 Hulvey Z, Lawler KV, Qiao Z, Zhou J, Fairen-Jimenez D, Snurr RQ, Ushakov SV, Navrotsky A, Brown CM, Forster PM. Noble gas adsorption in copper trimesate, HKUST-1: An experimental and computational study Journal of Physical Chemistry C. 117: 20116-20126. DOI: 10.1021/Jp408034U  0.653
2013 Fernandez M, Woo TK, Wilmer CE, Snurr RQ. Large-scale quantitative structure-property relationship (QSPR) analysis of methane storage in metal-organic frameworks Journal of Physical Chemistry C. 117: 7681-7689. DOI: 10.1021/Jp4006422  0.682
2013 Kennedy RD, Krungleviciute V, Clingerman DJ, Mondloch JE, Peng Y, Wilmer CE, Sarjeant AA, Snurr RQ, Hupp JT, Yildirim T, Farha OK, Mirkin CA. Carborane-based metal-organic framework with high methane and hydrogen storage capacities Chemistry of Materials. 25: 3539-3543. DOI: 10.1021/Cm4020942  0.675
2013 Bury W, Fairen-Jimenez D, Lalonde MB, Snurr RQ, Farha OK, Hupp JT. Control over catenation in pillared paddlewheel metal-organic framework materials via solvent-assisted linker exchange Chemistry of Materials. 25: 739-744. DOI: 10.1021/Cm303749M  0.618
2013 Bao X, Snurr RQ, Broadbelt LJ. Insights into the complexity of chiral recognition by a three-point model Microporous and Mesoporous Materials. 172: 44-50. DOI: 10.1016/J.Micromeso.2013.01.014  0.65
2013 Brand SK, Colón YJ, Getman RB, Snurr RQ. Design strategies for metal alkoxide functionalized metal-organic frameworks for ambient temperature hydrogen storage Microporous and Mesoporous Materials. 171: 103-109. DOI: 10.1016/J.Micromeso.2012.12.020  0.818
2013 Bae YS, Hauser BG, Colón YJ, Hupp JT, Farha OK, Snurr RQ. High xenon/krypton selectivity in a metal-organic framework with small pores and strong adsorption sites Microporous and Mesoporous Materials. 169: 176-179. DOI: 10.1016/J.Micromeso.2012.11.013  0.82
2013 Colón YJ, Brand SK, Snurr RQ. Effect of metal alkoxide functionalization on hydrogen mobility in metal-organic frameworks Chemical Physics Letters. 577: 76-81. DOI: 10.1016/J.Cplett.2013.05.021  0.731
2013 Wilmer CE, Snurr RQ. Large-scale generation and screening of hypothetical metal-organic frameworks for applications in gas storage and separations Topics in Current Chemistry. 345: 257-290. DOI: 10.1007/128_2013_490  0.633
2012 Wilmer CE, Kim KC, Snurr RQ. An Extended Charge Equilibration Method. The Journal of Physical Chemistry Letters. 3: 2506-2511. PMID 26292141 DOI: 10.1021/Jz3008485  0.627
2012 Ford DC, Dubbeldam D, Snurr RQ, Künzel V, Wehring M, Stallmach F, Kärger J, Müller U. Self-Diffusion of Chain Molecules in the Metal-Organic Framework IRMOF-1: Simulation and Experiment. The Journal of Physical Chemistry Letters. 3: 930-933. PMID 26286423 DOI: 10.1021/Jz300141N  0.689
2012 Strutt NL, Fairen-Jimenez D, Iehl J, Lalonde MB, Snurr RQ, Farha OK, Hupp JT, Stoddart JF. Incorporation of an A1/A2-difunctionalized pillar[5]arene into a metal-organic framework. Journal of the American Chemical Society. 134: 17436-9. PMID 23025413 DOI: 10.1021/Ja3082523  0.596
2012 Fairen-Jimenez D, Colón YJ, Farha OK, Bae YS, Hupp JT, Snurr RQ. Understanding excess uptake maxima for hydrogen adsorption isotherms in frameworks with rht topology. Chemical Communications (Cambridge, England). 48: 10496-8. PMID 22992582 DOI: 10.1039/C2Cc35711A  0.823
2012 Farha OK, Eryazici I, Jeong NC, Hauser BG, Wilmer CE, Sarjeant AA, Snurr RQ, Nguyen ST, Yazayd?n AÖ, Hupp JT. Metal-organic framework materials with ultrahigh surface areas: is the sky the limit? Journal of the American Chemical Society. 134: 15016-21. PMID 22906112 DOI: 10.1021/Ja3055639  0.681
2012 Farha OK, Wilmer CE, Eryazici I, Hauser BG, Parilla PA, O'Neill K, Sarjeant AA, Nguyen ST, Snurr RQ, Hupp JT. Designing higher surface area metal-organic frameworks: are triple bonds better than phenyls? Journal of the American Chemical Society. 134: 9860-3. PMID 22670563 DOI: 10.1021/Ja302623W  0.687
2012 Totten RK, Ryan P, Kang B, Lee SJ, Broadbelt LJ, Snurr RQ, Hupp JT, Nguyen ST. Enhanced catalytic decomposition of a phosphate triester by modularly accessible bimetallic porphyrin dyads and dimers. Chemical Communications (Cambridge, England). 48: 4178-80. PMID 22437348 DOI: 10.1039/C2Cc17568A  0.605
2012 Gassensmith JJ, Smaldone RA, Forgan RS, Wilmer CE, Cordes DB, Botros YY, Slawin AM, Snurr RQ, Stoddart JF. Polyporous metal-coordination frameworks. Organic Letters. 14: 1460-3. PMID 22375911 DOI: 10.1021/Ol300199A  0.654
2012 Yu D, Ghosh P, Snurr RQ. Hierarchical modeling of ammonia adsorption in functionalized metal-organic frameworks. Dalton Transactions (Cambridge, England : 2003). 41: 3962-73. PMID 22373889 DOI: 10.1039/C2Dt11908K  0.612
2012 Yuan D, Getman RB, Wei Z, Snurr RQ, Zhou HC. Stepwise adsorption in a mesoporous metal-organic framework: experimental and computational analysis. Chemical Communications (Cambridge, England). 48: 3297-9. PMID 22358259 DOI: 10.1039/C2Cc17168F  0.727
2012 Burd SD, Ma S, Perman JA, Sikora BJ, Snurr RQ, Thallapally PK, Tian J, Wojtas L, Zaworotko MJ. Highly selective carbon dioxide uptake by [Cu(bpy-n)2(SiF6)] (bpy-1 = 4,4'-bipyridine; bpy-2 = 1,2-bis(4-pyridyl)ethene). Journal of the American Chemical Society. 134: 3663-6. PMID 22316279 DOI: 10.1021/Ja211340T  0.571
2012 Wilmer CE, Leaf M, Lee CY, Farha OK, Hauser BG, Hupp JT, Snurr RQ. Large-scale screening of hypothetical metal-organic frameworks. Nature Chemistry. 4: 83-9. PMID 22270624 DOI: 10.1038/Nchem.1192  0.71
2012 Bae YS, Lee CY, Kim KC, Farha OK, Nickias P, Hupp JT, Nguyen ST, Snurr RQ. High propene/propane selectivity in isostructural metal-organic frameworks with high densities of open metal sites. Angewandte Chemie (International Ed. in English). 51: 1857-60. PMID 22250050 DOI: 10.1002/Anie.201107534  0.691
2012 Getman RB, Bae YS, Wilmer CE, Snurr RQ. Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal-organic frameworks Chemical Reviews. 112: 703-723. PMID 22188435 DOI: 10.1021/Cr200217C  0.808
2012 Forgan RS, Smaldone RA, Gassensmith JJ, Furukawa H, Cordes DB, Li Q, Wilmer CE, Botros YY, Snurr RQ, Slawin AM, Stoddart JF. Nanoporous carbohydrate metal-organic frameworks. Journal of the American Chemical Society. 134: 406-17. PMID 22092094 DOI: 10.1021/Ja208224F  0.649
2012 Sikora BJ, Wilmer CE, Greenfield ML, Snurr RQ. Thermodynamic analysis of Xe/Kr selectivity in over 137000 hypothetical metal-organic frameworks Chemical Science. 3: 2217-2223. DOI: 10.1039/C2Sc01097F  0.83
2012 Wilmer CE, Farha OK, Bae YS, Hupp JT, Snurr RQ. Structure-property relationships of porous materials for carbon dioxide separation and capture Energy and Environmental Science. 5: 9849-9856. DOI: 10.1039/C2Ee23201D  0.776
2012 Yu D, Ghosh P, Snurr RQ. Hierarchical modeling of ammonia adsorption in functionalized metal-organic frameworks Dalton Transactions. 41: 3962-3973. DOI: 10.1039/c2dt11908k  0.544
2012 Wilmer CE, Kim KC, Snurr RQ. Correction to “An Extended Charge Equilibration Method” The Journal of Physical Chemistry Letters. 3: 2897-2897. DOI: 10.1021/Jz301439A  0.591
2012 Wilmer CE, Kim KC, Snurr RQ. An extended charge equilibration method Journal of Physical Chemistry Letters. 3: 2506-2511. DOI: 10.1021/jz3008485  0.558
2012 Ford DC, Dubbeldam D, Snurr RQ, Künzel V, Wehring M, Stallmach F, Kärger J, Müller U. Self-diffusion of chain molecules in the metal-organic framework IRMOF-1: Simulation and experiment Journal of Physical Chemistry Letters. 3: 930-933. DOI: 10.1021/jz300141n  0.654
2012 Amirjalayer S, Snurr RQ, Schmid R. Prediction of structure and properties of boron-based covalent organic frameworks by a first-principles derived force field Journal of Physical Chemistry C. 116: 4921-4929. DOI: 10.1021/Jp211280M  0.316
2012 Bao X, Sung CY, Snurr RQ, Broadbelt LJ. Rate-determining step in the NO x reduction mechanism on BaY zeolites and the importance of long-range lattice effects Acs Catalysis. 2: 350-359. DOI: 10.1021/Cs200519P  0.629
2012 Bao X, Broadbelt LJ, Snurr RQ. Computational screening of homochiral metal-organic frameworks for enantioselective adsorption Microporous and Mesoporous Materials. 157: 118-123. DOI: 10.1016/J.Micromeso.2011.08.008  0.705
2012 Ryan P, Konstantinov I, Snurr RQ, Broadbelt LJ. DFT investigation of hydroperoxide decomposition over copper and cobalt sites within metal-organic frameworks Journal of Catalysis. 286: 95-102. DOI: 10.1016/J.Jcat.2011.10.019  0.673
2012 Dickey AN, Yazaydin AO, Willis RR, Snurr RQ. Screening CO 2/N 2 selectivity in metal-organic frameworks using Monte Carlo simulations and ideal adsorbed solution theory Canadian Journal of Chemical Engineering. 90: 825-832. DOI: 10.1002/Cjce.20700  0.437
2011 Bae YS, Snurr RQ. Development and evaluation of porous materials for carbon dioxide separation and capture. Angewandte Chemie (International Ed. in English). 50: 11586-96. PMID 22021216 DOI: 10.1002/Anie.201101891  0.659
2011 Lee CY, Bae YS, Jeong NC, Farha OK, Sarjeant AA, Stern CL, Nickias P, Snurr RQ, Hupp JT, Nguyen ST. Kinetic separation of propene and propane in metal-organic frameworks: controlling diffusion rates in plate-shaped crystals via tuning of pore apertures and crystallite aspect ratios. Journal of the American Chemical Society. 133: 5228-31. PMID 21417272 DOI: 10.1021/Ja200553M  0.666
2011 Punnathanam S, Denayer JFM, Daems I, Baron GV, Snurr RQ. Parallel tempering simulations of liquid-phase adsorption of n-alkane mixtures in zeolite LTA-5A Journal of Physical Chemistry C. 115: 762-769. DOI: 10.1021/Jp110627G  0.717
2011 Getman RB, Miller JH, Wang K, Snurr RQ. Metal alkoxide functionalization in metal-organic frameworks for enhanced ambient-temperature hydrogen storage Journal of Physical Chemistry C. 115: 2066-2075. DOI: 10.1021/Jp1094068  0.7
2011 Oxford GAE, Dubbeldam D, Broadbelt LJ, Snurr RQ. Elucidating steric effects on enantioselective epoxidation catalyzed by (salen)Mn in metal-organic frameworks Journal of Molecular Catalysis a: Chemical. 334: 89-97. DOI: 10.1016/J.Molcata.2010.11.001  0.673
2011 Bae YS, Hauser BG, Farha OK, Hupp JT, Snurr RQ. Enhancement of CO2/CH4 selectivity in metal-organic frameworks containing lithium cations Microporous and Mesoporous Materials. 141: 231-235. DOI: 10.1016/J.Micromeso.2010.10.048  0.622
2011 Wilmer CE, Snurr RQ. Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: Calculation of framework charges via charge equilibration Chemical Engineering Journal. 171: 775-781. DOI: 10.1016/J.Cej.2010.10.035  0.705
2011 Bae YS, Snurr RQ. Development and evaluation of porous materials for carbon dioxide separation and capture Angewandte Chemie - International Edition. 50: 11586-11596. DOI: 10.1002/anie.201101891  0.56
2011 Bae Y, Snurr RQ. Poröse Materialien zur CO2‐Abtrennung und ‐Abscheidung – Entwicklung und Bewertung Angewandte Chemie. 123: 11790-11801. DOI: 10.1002/Ange.201101891  0.644
2011 Ryan P, Farha OK, Broadbelt LJ, Snurr RQ. Computational screening of metal-organic frameworks for xenon/krypton separation Aiche Journal. 57: 1759-1766. DOI: 10.1002/Aic.12397  0.722
2011 Bae YS, Wilmer CE, Yazaydin AO, Snurr RQ. Molecular modeling and systematic evaluation of metal-organic frameworks for CO 2 capture Acs National Meeting Book of Abstracts.  0.65
2010 Farha OK, Yazayd?n AÖ, Eryazici I, Malliakas CD, Hauser BG, Kanatzidis MG, Nguyen ST, Snurr RQ, Hupp JT. De novo synthesis of a metal-organic framework material featuring ultrahigh surface area and gas storage capacities. Nature Chemistry. 2: 944-8. PMID 20966950 DOI: 10.1038/Nchem.834  0.416
2010 Dubbeldam D, Oxford GA, Krishna R, Broadbelt LJ, Snurr RQ. Distance and angular holonomic constraints in molecular simulations. The Journal of Chemical Physics. 133: 034114. PMID 20649315 DOI: 10.1063/1.3429610  0.775
2010 Furukawa H, Ko N, Go YB, Aratani N, Choi SB, Choi E, Yazaydin AO, Snurr RQ, O'Keeffe M, Kim J, Yaghi OM. Ultrahigh porosity in metal-organic frameworks. Science (New York, N.Y.). 329: 424-8. PMID 20595583 DOI: 10.1126/Science.1192160  0.424
2010 Bao X, Broadbelt LJ, Snurr RQ. Elucidation of consistent enantioselectivity for a homologous series of chiral compounds in homochiral metal-organic frameworks. Physical Chemistry Chemical Physics : Pccp. 12: 6466-73. PMID 20498862 DOI: 10.1039/C000809E  0.673
2010 Bae YS, Spokoyny AM, Farha OK, Snurr RQ, Hupp JT, Mirkin CA. Separation of gas mixtures using Co(II) carborane-based porous coordination polymers. Chemical Communications (Cambridge, England). 46: 3478-80. PMID 20405064 DOI: 10.1039/B927499E  0.587
2010 Bae YS, Yazaydin AO, Snurr RQ. Evaluation of the BET method for determining surface areas of MOFs and zeolites that contain ultra-micropores. Langmuir : the Acs Journal of Surfaces and Colloids. 26: 5475-83. PMID 20307061 DOI: 10.1021/La100449Z  0.644
2010 Farha OK, Bae YS, Hauser BG, Spokoyny AM, Snurr RQ, Mirkin CA, Hupp JT. Chemical reduction of a diimide based porous polymer for selective uptake of carbon dioxide versus methane. Chemical Communications (Cambridge, England). 46: 1056-8. PMID 20126711 DOI: 10.1039/B922554D  0.616
2010 Dubbeldam D, Oxford GAE, Krishna R, Broadbelt LJ, Snurr RQ. Distance and angular holonomic constraints in molecular simulations Journal of Chemical Physics. 133. DOI: 10.1063/1.3429610  0.632
2010 Bao X, Broadbelt LJ, Snurr RQ. Elucidation of consistent enantioselectivity for a homologous series of chiral compounds in homochiral metal-organic frameworks Physical Chemistry Chemical Physics. 12: 6466-6473. DOI: 10.1039/c000809e  0.633
2010 Bae YS, Yazayd'n AO, Snurr RQ. Evaluation of the BET method for determining surface areas of MOFs and zeolites that contain Ultra-Micropores Langmuir. 26: 5475-5483. DOI: 10.1021/la100449z  0.553
2010 Wehring M, Gascon J, Dubbeldam D, Kapteijn F, Snurr RQ, Stallmach F. Self-diffusion studies in CuBTC by PFG NMR and MD simulations Journal of Physical Chemistry C. 114: 10527-10534. DOI: 10.1021/Jp102212W  0.558
2010 Oxford GAE, Snurr RQ, Broadbelt LJ. Hybrid quantum mechanics/molecular mechanics investigation of (salen)Mn for use in metal-organic frameworks Industrial and Engineering Chemistry Research. 49: 10965-10973. DOI: 10.1021/Ie100165J  0.544
2010 Bae YS, Snurr RQ. Molecular simulations of very high pressure hydrogen storage using metal-organic frameworks Microporous and Mesoporous Materials. 135: 178-186. DOI: 10.1016/J.Micromeso.2010.07.007  0.635
2010 Bae YS, Snurr RQ. Optimal isosteric heat of adsorption for hydrogen storage and delivery using metal-organic frameworks Microporous and Mesoporous Materials. 132: 300-303. DOI: 10.1016/J.Micromeso.2010.02.023  0.652
2010 Lucena SMP, Snurr RQ, Cavalcante CL. Effect of framework distortion on xylene adsorption in AlPO4-11 predicted from Monte Carlo simulations Microporous and Mesoporous Materials. 127: 157-160. DOI: 10.1016/J.Micromeso.2009.06.021  0.414
2010 Snurr RQ, Yazaydin AO, Dubbeldam D, Frost H. Molecular Modeling of Adsorption and Diffusion in Metal-Organic Frameworks Metal-Organic Frameworks: Design and Application. 313-339. DOI: 10.1002/9780470606858.ch11  0.728
2010 Getman RB, Snurr RQ. Linker design in metal-organic frameworks for enhanced ambient temperature H2 storage 10aiche - 2010 Aiche Annual Meeting, Conference Proceedings.  0.641
2009 Snurr R. Metal-organic frameworks: Putting the squeeze on hydrogen. Nature Chemistry. 1: 426-427. PMID 21378904 DOI: 10.1038/Nchem.345  0.316
2009 Yazaydin AO, Snurr RQ, Park TH, Koh K, Liu J, Levan MD, Benin AI, Jakubczak P, Lanuza M, Galloway DB, Low JJ, Willis RR. Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach. Journal of the American Chemical Society. 131: 18198-9. PMID 19954193 DOI: 10.1021/Ja9057234  0.651
2009 Bao X, Snurr RQ, Broadbelt LJ. Collective effects of multiple chiral selectors on enantioselective adsorption Langmuir. 25: 10730-10736. PMID 19583227 DOI: 10.1021/La901240N  0.673
2009 Farrusseng D, Daniel C, Gaudillère C, Ravon U, Schuurman Y, Mirodatos C, Dubbeldam D, Frost H, Snurr RQ. Heats of adsorption for seven gases in three metal-organic frameworks: systematic comparison of experiment and simulation. Langmuir : the Acs Journal of Surfaces and Colloids. 25: 7383-8. PMID 19496548 DOI: 10.1021/La900283T  0.741
2009 Sung CY, Snurr RQ, Broadbelt LJ. DFT study of deNO x; reactions in the gas phase: Mimicking the reaction mechanism over BaNaY zeolites Journal of Physical Chemistry A. 113: 6730-6739. PMID 19459611 DOI: 10.1021/Jp810890M  0.689
2009 Düren T, Bae YS, Snurr RQ. Using molecular simulation to characterise metal-organic frameworks for adsorption applications. Chemical Society Reviews. 38: 1237-47. PMID 19384435 DOI: 10.1039/B803498M  0.794
2009 Dubbeldam D, Ford DC, Ellis DE, Snurr RQ. A new perspective on the order-n algorithm for computing correlation functions Molecular Simulation. 35: 1084-1097. DOI: 10.1080/08927020902818039  0.549
2009 Bao X, Broadbelt LJ, Snurr RQ. A computational study of enantioselective adsorption in a homochiral metal-organic framework Molecular Simulation. 35: 50-59. DOI: 10.1080/08927020802422064  0.711
2009 Bae YS, Farha OK, Hupp JT, Snurr RQ. Enhancement of CO2/N2 selectivity in a metal-organic framework by cavity modification Journal of Materials Chemistry. 19: 2131-2134. DOI: 10.1039/B900390H  0.635
2009 Farrusseng D, Daniel C, Gaudillère C, Ravon U, Schuurman Y, Mirodatos C, Dubbeldam D, Frost H, Snurr RQ. Heats of adsorption for seven gases in three metal - Organic frameworks: Systematic comparison of experiment and simulation Langmuir. 25: 7383-7388. DOI: 10.1021/la900283t  0.722
2009 Dubbeldam D, Krishna R, Snurr RQ. Method for analyzing structural changes of flexible metal-organic frameworks induced by adsorbates Journal of Physical Chemistry C. 113: 19317-19327. DOI: 10.1021/Jp906635F  0.611
2009 Sung CY, Broadbelt LJ, Snurr RQ. QM/MM study of the effect of local environment on dissociative adsorption in BaY zeolites Journal of Physical Chemistry C. 113: 15643-15651. DOI: 10.1021/Jp9020905  0.579
2009 Farha OK, Spokoyny AM, Hauser BG, Bae YS, Brown SE, Snurr RQ, Mirkin CA, Hupp JT. Synthesis, properties, and gas separation studies of a robust diimide-based microporous organic polymer Chemistry of Materials. 21: 3033-3035. DOI: 10.1021/Cm901280W  0.618
2009 Yazaydin AO, Benin AI, Faheem SA, Jakubczak P, Low JJ, Richard RW, Snurr RQ. Enhanced CO 2 adsorption in metal-organic frameworks via occupation of open-metal sites by coordinated water molecules Chemistry of Materials. 21: 1425-1430. DOI: 10.1021/Cm900049X  0.437
2009 Bae YS, Dubbeldam D, Nelson A, Walton KS, Hupp JT, Snurr RQ. Strategies for characterization of large-pore metal-organic frameworks by combined experimental and computational methods Chemistry of Materials. 21: 4768-4777. DOI: 10.1021/Cm803218F  0.83
2009 Severson BL, Keer LM, Ottino JM, Snurr RQ. Mechanical damping using adhesive micro or nano powders Powder Technology. 191: 143-148. DOI: 10.1016/J.Powtec.2008.09.019  0.771
2009 Stallmach F, Snurr RQ, Stöcker M, Theodorou DN. Diffusion in micropores Microporous and Mesoporous Materials. 125: 1-2. DOI: 10.1016/J.Micromeso.2009.03.027  0.491
2009 Oxford GAE, Curet-Arana MC, Majumder D, Gurney RW, Merlau ML, Nguyen ST, Snurr RQ, Broadbelt LJ. Microkinetic analysis of the epoxidation of styrene catalyzed by (porphyrin)Mn encapsulated in molecular squares Journal of Catalysis. 266: 145-155. DOI: 10.1016/J.Jcat.2009.06.003  0.788
2009 Murthi M, Shea LD, Snurr RQ. Numerical problems and agent-based models: For a mass transfer course Chemical Engineering Education. 43: 153-159.  0.542
2008 Bae YS, Farha OK, Spokoyny AM, Mirkin CA, Hupp JT, Snurr RQ. Carborane-based metal-organic frameworks as highly selective sorbents for CO(2) over methane. Chemical Communications (Cambridge, England). 4135-7. PMID 18802507 DOI: 10.1039/B805785K  0.641
2008 Ryan P, Broadbelt LJ, Snurr RQ. Is catenation beneficial for hydrogen storage in metal-organic frameworks? Chemical Communications (Cambridge, England). 4132-4. PMID 18802506 DOI: 10.1039/B804343D  0.672
2008 Dubbeldam D, Galvin CJ, Walton KS, Ellis DE, Snurr RQ. Separation and molecular-level segregation of complex alkane mixtures in metal-organic frameworks Journal of the American Chemical Society. 130: 10884-10885. PMID 18651737 DOI: 10.1021/Ja804039C  0.801
2008 Bae YS, Mulfort KL, Frost H, Ryan P, Punnathanam S, Broadbelt LJ, Hupp JT, Snurr RQ. Separation of CO2 from CH4 using mixed-ligand metal-organic frameworks. Langmuir : the Acs Journal of Surfaces and Colloids. 24: 8592-8. PMID 18616225 DOI: 10.1021/La800555X  0.813
2008 Walton KS, Millward AR, Dubbeldam D, Frost H, Low JJ, Yaghi OM, Snurr RQ. Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks. Journal of the American Chemical Society. 130: 406-7. PMID 18154291 DOI: 10.1021/Ja076595G  0.82
2008 Martini A, Lichter S, Snurr RQ, Wang Q. Solid-liquid interface slip as a rate process 2007 Proceedings of the Asme/Stle International Joint Tribology Conference, Ijtc 2007. 773-774. DOI: 10.1115/IJTC2007-44022  0.398
2008 Ryan P, Snurr RQ, Broadbelt LJ. Is catenation beneficial for hydrogen storage in metal-organic frameworks? Aiche 100 - 2008 Aiche Annual Meeting, Conference Proceedings. DOI: 10.1039/b804343d  0.505
2008 Dalach P, Frost H, Snurr RQ, Ellis DE. Enhanced hydrogen uptake and the electronic structure of lithium-doped metal-organic frameworks Journal of Physical Chemistry C. 112: 9278-9284. DOI: 10.1021/Jp801008D  0.618
2008 Walton KS, Millward AR, Dubbeldam D, Frost H, Low JJ, Yaghi OM, Snurr RQ. Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks Journal of the American Chemical Society. 130: 406-407. DOI: 10.1021/ja076595g  0.818
2008 Albo SE, Snurr RQ, Broadbelt LJ. Designing nanostructured membranes for oxidative dehydrogenation of alkanes using kinetic modeling Industrial and Engineering Chemistry Research. 47: 5395-5401. DOI: 10.1021/Ie800043F  0.787
2008 Martini A, Roxin A, Snurr RQ, Wang Q, Lichter S. Molecular mechanisms of liquid slip Journal of Fluid Mechanics. 600: 257-269. DOI: 10.1017/S0022112008000475  0.502
2008 Curet-Arana MC, Emberger GA, Broadbelt LJ, Snurr RQ. Quantum chemical determination of stable intermediates for alkene epoxidation with Mn-porphyrin catalysts Journal of Molecular Catalysis a: Chemical. 285: 120-127. DOI: 10.1016/J.Molcata.2008.01.036  0.779
2008 Lucena SMP, Snurr RQ, Cavalcante CL. Studies on adsorption equilibrium of xylenes in AEL framework using biased GCMC and energy minimization Microporous and Mesoporous Materials. 111: 89-96. DOI: 10.1016/J.Micromeso.2007.07.021  0.373
2008 Ramachandran CE, Du H, Kim YJ, Kung MC, Snurr RQ, Broadbelt LJ. Solvent effects in the epoxidation reaction of 1-hexene with titanium silicalite-1 catalyst Journal of Catalysis. 253: 148-158. DOI: 10.1016/J.Jcat.2007.10.016  0.805
2008 Sung CY, Broadbelt LJ, Snurr RQ. A DFT study of adsorption of intermediates in the NOx reduction pathway over BaNaY zeolites Catalysis Today. 136: 64-75. DOI: 10.1016/J.Cattod.2008.01.010  0.587
2008 Curet-Arana MC, Snurr RQ, Broadbelt LJ. Quantum Chemical Analysis of the Reaction Pathway for Styrene Epoxidation Catalyzed by Mn-Porphyrins Mechanisms in Homogeneous and Heterogeneous Epoxidation Catalysis. 471-486. DOI: 10.1016/B978-0-444-53188-9.00019-5  0.763
2008 Benin AI, Faheem S, Low JJ, Willis RR, Wong-Foy AG, Koh K, Matzger AJ, Yazaydin AO, Snurr RQ, Hu X, Brandani S, Liu J, LeVan MD. Metal organic frameworks for carbon dioxide adsorption from flue gas Aiche Annual Meeting, Conference Proceedings.  0.59
2008 Benin AI, Low JJ, Faheem S, Wong-Foy AG, Koh K, Matzger AJ, Yazaydin AO, Snurr RQ, Brandani S, Liu J, LeVan MD, Willis RR. 68C metal organic frameworks for carbon dioxide capture Liaison Functions Conference, Presentations At the 2008 Aiche Spring National Meeting. 58.  0.543
2007 Severson BL, Snurr RQ, Ottino JM. Granular mixtures: analogy with chemical solution thermodynamics. The Journal of Chemical Physics. 127: 174902. PMID 17994849 DOI: 10.1063/1.2800005  0.777
2007 Lichter S, Martini A, Snurr RQ, Wang Q. Liquid slip in nanoscale channels as a rate process. Physical Review Letters. 98: 226001. PMID 17677861 DOI: 10.1103/Physrevlett.98.226001  0.499
2007 Walton KS, Snurr RQ. Applicability of the BET method for determining surface areas of microporous metal-organic frameworks. Journal of the American Chemical Society. 129: 8552-6. PMID 17580944 DOI: 10.1021/Ja071174K  0.738
2007 Dubbeldam D, Walton KS, Ellis DE, Snurr RQ. Exceptional negative thermal expansion in isoreticular metal-organic frameworks Angewandte Chemie - International Edition. 46: 4496-4499. PMID 17487904 DOI: 10.1002/Anie.200700218  0.771
2007 Severson BL, Snurr RQ. Monte Carlo simulation of n-alkane adsorption isotherms in carbon slit pores. The Journal of Chemical Physics. 126: 134708. PMID 17430057 DOI: 10.1063/1.2713097  0.814
2007 O'Donnell JL, Zuo X, Goshe AJ, Sarkisov L, Snurr RQ, Hupp JT, Tiede DM. Solution-phase structural characterization of supramolecular assemblies by molecular diffraction. Journal of the American Chemical Society. 129: 1578-85. PMID 17284002 DOI: 10.1021/Ja0659065  0.648
2007 Dubbeldam D, Snurr RQ. Recent developments in the molecular modeling of diffusion in nanoporous materials Molecular Simulation. 33: 305-325. DOI: 10.1080/08927020601156418  0.604
2007 Frost H, Snurr RQ. Design requirements for metal-organic frameworks as hydrogen storage materials Journal of Physical Chemistry C. 111: 18794-18803. DOI: 10.1021/Jp076657P  0.652
2007 Düren T, Millange F, Férey G, Walton KS, Snurr RQ. Calculating geometric surface areas as a characterization tool for metal - Organic frameworks Journal of Physical Chemistry C. 111: 15350-15356. DOI: 10.1021/Jp074723H  0.801
2007 Daems I, Baron GV, Punnathanam S, Snurr RQ, Denayer JFM. Molecular cage nestling in the liquid-phase adsorption of n-Alkanes in 5A zeolite Journal of Physical Chemistry C. 111: 2191-2197. DOI: 10.1021/Jp0668145  0.73
2007 Walton KS, Snurr RQ. Applicability of the BET method for determining surface areas of microporous metal-organic frameworks Journal of the American Chemical Society. 129: 8552-8556. DOI: 10.1021/ja071174k  0.703
2007 Dubbeldam D, Frost H, Walton KS, Snurr RQ. Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1 Fluid Phase Equilibria. 261: 152-161. DOI: 10.1016/J.Fluid.2007.07.042  0.819
2007 Albo SE, Broadbelt LJ, Snurr RQ. Transmission probabilities and particle-wall contact for Knudsen diffusion in pores of variable diameter Chemical Engineering Science. 62: 6843-6850. DOI: 10.1016/J.Ces.2007.08.041  0.772
2007 Lucena SMP, Snurr RQ, Cavalcante CL. Monte Carlo and energy minimization studies of binary xylene adsorption in AEL and AFI networks Adsorption. 13: 477-484. DOI: 10.1007/S10450-007-9031-7  0.38
2007 Bae YS, Nelson A, Dubbeldam D, Frost H, Hupp JT, Snurr RQ. Adsorption of light gases in large-pore isoreticular metal organic frameworks 2007 Aiche Annual Meeting.  0.722
2007 Frost H, Dalach PJ, Ellis DE, Snurr RQ. Computational investigations of hydrogen storage in metal-organic frameworks 2007 Aiche Annual Meeting.  0.563
2006 Frost H, Düren T, Snurr RQ. Effects of surface area, free volume, and heat of adsorption on hydrogen uptake in metal-organic frameworks. The Journal of Physical Chemistry. B. 110: 9565-70. PMID 16686503 DOI: 10.1021/Jp060433+  0.78
2006 Cadena C, Zhao Q, Snurr RQ, Maginn EJ. Molecular modeling and experimental studies of the thermodynamic and transport properties of pyridinium-based ionic liquids. The Journal of Physical Chemistry. B. 110: 2821-32. PMID 16471891 DOI: 10.1021/Jp056235K  0.543
2006 Ellis DE, Miljacic L, Deng B, Jiang M, Sarkisov L, Snurr RQ. Molecular squares, rectangles, and corners: Ground-state electronic structure and configurational properties Chemistry of Materials. 18: 620-628. DOI: 10.1021/Cm051214O  0.627
2006 Düren T, Snurr RQ. Using molecular simulation to characterise metal-organic frameworks and judge their performance as adsorbents Studies in Surface Science and Catalysis. 160: 161-168. DOI: 10.1016/S0167-2991(07)80022-X  0.733
2006 Ramachandran CE, Chempath S, Broadbelt LJ, Snurr RQ. Water adsorption in hydrophobic nanopores: Monte Carlo simulations of water in silicalite Microporous and Mesoporous Materials. 90: 293-298. DOI: 10.1016/J.Micromeso.2005.10.021  0.8
2006 Ramachandran CE, Zhao Q, Zikanova A, Kocirik M, Broadbelt LJ, Snurr RQ. Is 1-hexene epoxidation in TS-1 diffusion limited in different solvents? Catalysis Communications. 7: 936-940. DOI: 10.1016/J.Catcom.2006.04.008  0.778
2006 Severson BL, Ottino JM, Snurr RQ. Analysis of lubrication failure using molecular simulation Tribology Letters. 23: 253-260. DOI: 10.1007/S11249-006-9116-6  0.788
2006 Martini A, Liu Y, Snurr RQ, Wang QJ. Molecular dynamics characterization of thin film viscosity for EHL simulation Tribology Letters. 21: 217-225. DOI: 10.1007/S11249-006-9023-X  0.491
2006 Bräuer P, Brzank A, Clark LA, Snurr RQ, Kärger J. Guest-specific diffusion anisotropy in nanoporous materials: Molecular dynamics and dynamic Monte Carlo simulations Adsorption. 12: 417-422. DOI: 10.1007/S10450-006-0569-6  0.688
2006 Albo SE, Broadbelt LJ, Snurr RQ. Multiscale modeling of transport and residence times in nanostructured membranes Aiche Journal. 52: 3679-3687. DOI: 10.1002/Aic.10998  0.79
2006 Frost H, Snurr RQ. Molecular modeling to improve hydrogen adsorption in metal-organic frameworks Aiche Annual Meeting, Conference Proceedings.  0.616
2006 Walton KS, Frost H, Snurr RQ. Applicability of the B.E.T method for obtaining surface areas in metal-organic frameworks Aiche Annual Meeting, Conference Proceedings.  0.755
2006 Dubbeldam D, Ellis DE, Snurr RQ. Molecular simulation of self- and transport diffusion of mixtures in metal-organic frameworks Aiche Annual Meeting, Conference Proceedings.  0.564
2006 Matzger AJ, Walton KS, Dubbeldam D, Snurr RQ, Benin AI, Bedard RL, Low JJ, Willis RR. Carbon dioxide separation with novel microporous metal organic frameworks 2006 Afs Fall Topical Conference: Separations Processes For the Power Generation Industry.  0.768
2005 Gupta A, Snurr RQ. A study of pore blockage in silicalite zeolite using free energy perturbation calculations. The Journal of Physical Chemistry. B. 109: 1822-33. PMID 16851164 DOI: 10.1021/Jp047391E  0.478
2005 Clark LA, Chempath S, Snurr RQ. Simulated adsorption properties and synthesis prospects of homochiral porous solids based on their heterochiral analogs. Langmuir : the Acs Journal of Surfaces and Colloids. 21: 2267-72. PMID 15752015 DOI: 10.1021/La047722E  0.807
2005 Severson BL, Ottino JM, Snurr RQ. Monte Carlo studies of confined lubricant molecules and the conditions that lead to lubrication failure Aiche Annual Meeting, Conference Proceedings. 13880.  0.773
2005 Murthi M, Snurr RQ. Molecular modeling of catalysis in molecular square nanocavities Aiche Annual Meeting, Conference Proceedings. 11648.  0.579
2005 Frost H, Düren T, Snurr RQ. Adsorption fundamentals in metal-organic frameworks from molecular modeling Aiche Annual Meeting, Conference Proceedings. 2172.  0.618
2004 Murthi M, Snurr RQ. Effects of molecular siting and adsorbent heterogeneity on the ideality of adsorption equilibria. Langmuir : the Acs Journal of Surfaces and Colloids. 20: 2489-97. PMID 15835715 DOI: 10.1021/La035556P  0.686
2004 Düren T, Sarkisov L, Yaghi OM, Snurr RQ. Design of new materials for methane storage. Langmuir : the Acs Journal of Surfaces and Colloids. 20: 2683-9. PMID 15835137 DOI: 10.1021/La0355500  0.81
2004 Chempath S, Denayer JF, De Meyer KM, Baron GV, Snurr RQ. Adsorption of liquid-phase alkane mixtures in silicalite: simulations and experiment. Langmuir : the Acs Journal of Surfaces and Colloids. 20: 150-6. PMID 15745013 DOI: 10.1021/La035362+  0.799
2004 Miljacic L, Sarkisov L, Ellis DE, Snurr RQ. Structural analysis of porphyrin molecular squares using molecular mechanics and density-functional methods. The Journal of Chemical Physics. 121: 7228-36. PMID 15473790 DOI: 10.1063/1.1793951  0.651
2004 Geier O, Snurr RQ, Stallmach F, Kärger J. Boundary effects of molecular diffusion in nanoporous materials: a pulsed field gradient nuclear magnetic resonance study. The Journal of Chemical Physics. 120: 367-73. PMID 15267297 DOI: 10.1063/1.1629276  0.487
2004 Sarkisov L, Düren T, Snurr RQ. Molecular modelling of adsorption in novel nanoporous metal-organic materials Molecular Physics. 102: 211-221. DOI: 10.1080/00268970310001654854  0.806
2004 Chempath S, Krishna R, Snurr RQ. Nonequilibrium molecular dynamics simulations of diffusion of binary mixtures containing short n-alkanes in faujasite Journal of Physical Chemistry B. 108: 13481-13491. DOI: 10.1021/Jp048863S  0.714
2004 Düren T, Snurr RQ. Assessment of isoreticular metal-organic frameworks for adsorption separations: A molecular simulation study of methane/n-butane mixtures Journal of Physical Chemistry B. 108: 15703-15708. DOI: 10.1021/Jp0477856  0.727
2004 Chempath S, Snurr RQ, Denayer JFM, Baron GV. Molecular siting in the liquid-phase adsorption of alkane and aromatic mixtures in MFI zeolites: An experimental and molecular modeling study Studies in Surface Science and Catalysis. 154: 1983-1990. DOI: 10.1016/S0167-2991(04)80737-7  0.759
2004 McMillan SA, Snurr RQ, Broadbelt LJ. Interaction of divalent metal cations with ferrierite: Insights from density functional theory Microporous and Mesoporous Materials. 68: 45-53. DOI: 10.1016/J.Micromeso.2003.12.008  0.714
2004 Snurr RQ, Hupp JT, Nguyen ST. Prospects for nanoporous metal-organic materials in advanced separations processes Aiche Journal. 50: 1090-1095. DOI: 10.1002/Aic.10101  0.372
2004 Chempath S, Snurr RQ, Low JJ. Molecular Modeling of Binary Liquid-Phase Adsorption of Aromatics in Silicalite Aiche Journal. 50: 463-469. DOI: 10.1002/Aic.10040  0.762
2003 McMillan SA, Haubein NC, Snurr RQ, Broadbelt LJ. Ab initio stochastic optimization of conformational and many-body degrees of freedom. Journal of Chemical Information and Computer Sciences. 43: 1820-8. PMID 14632428 DOI: 10.1021/Ci034038H  0.702
2003 Gupta A, Chempath S, Sanborn MJ, Clark LA, Snurr RQ. Object-oriented programming paradigms for molecular modeling Molecular Simulation. 29: 29-46. DOI: 10.1080/0892702031000065719  0.776
2003 Chempath S, Clark LA, Snurr RQ. Two general methods for grand canonical ensemble simulation of molecules with internal flexibility Journal of Chemical Physics. 118: 7635-7643. DOI: 10.1063/1.1562607  0.8
2003 Mcmillan SA, Snurr RQ, Broadbelt LJ. Origin and Characteristics of Preferential Adsorption on Different Sites in Cobalt-Exchanged Ferrierite Journal of Physical Chemistry B. 107: 13329-13335. DOI: 10.1021/Jp0357166  0.747
2003 De Meyer KMA, Chempath S, Denayer JFM, Martens JA, Snurr RQ, Baron GV. Packing Effects in the Liquid-Phase Adsorption of C5-C22n-Alkanes on ZSM-5 The Journal of Physical Chemistry B. 107: 10760-10766. DOI: 10.1021/Jp0354144  0.737
2003 Czaplewski KF, Li J, Hupp JT, Snurr RQ. Vapor permeation studies of membranes made from molecular squares Journal of Membrane Science. 221: 103-111. DOI: 10.1016/S0376-7388(03)00249-7  0.774
2003 McMillan SA, Broadbelt LJ, Snurr RQ. Effect of local framework heterogeneity on NO adsorption in cobalt-ferrierite Journal of Catalysis. 219: 117-125. DOI: 10.1016/S0021-9517(03)00196-9  0.744
2003 McMillan SA, Snurr RQ, Broadbelt LJ. Origin and characteristics of preferential adsorption on different sites in cobalt-exchanged ferrierite Journal of Physical Chemistry B. 107: 13329-13335.  0.701
2002 McMillan SA, Broadbelt LJ, Snurr RQ. Density functional theory investigation of cobalt siting in ferrierite Journal of Physical Chemistry B. 106: 10864-10872. DOI: 10.1021/Jp020215Q  0.698
2002 Hunger B, Heuchel M, Clark LA, Snurr RQ. Characterization of acidic OH groups in zeolites of different types: An interpretation of NH3-TPD results in the light of confinement effects Journal of Physical Chemistry B. 106: 3882-3889. DOI: 10.1021/Jp012688N  0.601
2002 Czaplewski KF, Reitz TL, Kim YJ, Snurr RQ. One-dimensional zeolites as hydrocarbon traps Microporous and Mesoporous Materials. 56: 55-64. DOI: 10.1016/S1387-1811(02)00441-9  0.789
2001 Clark LA, Ellis DE, Snurr RQ. Fukui function overlap method for predicting reactivity in sterically complex systems Journal of Chemical Physics. 114: 2580-2591. DOI: 10.1063/1.1338977  0.597
2001 Yang JH, Clark LA, Ray GJ, Kim YJ, Du H, Snurr RQ. Siting of mixtures in mordenite zeolites: 19F and 129Xe NMR and molecular simulation Journal of Physical Chemistry B. 105: 4698-4708. DOI: 10.1021/Jp003626K  0.616
2001 Sanborn MJ, Gupta A, Clark LA, Snurr RQ. 16-O-05-Molecular modeling of multicomponent diffusion in zeolites and zeolite membranes Studies in Surface Science and Catalysis. 135: 156. DOI: 10.1016/S0167-2991(01)81263-5  0.6
2001 Sanborn MJ, Snurr RQ. Predicting membrane flux of CH4 and CF4 mixtures in faujasite from molecular simulations Aiche Journal. 47: 2032-2041. DOI: 10.1002/Aic.690470914  0.782
2001 Czaplewski KF, Hupp JT, Snurr RQ. Molecular squares as molecular sieves: Size-selective transport through porous-membrane-supported thin-film materials Advanced Materials. 13: 1895-1897. DOI: 10.1002/1521-4095(200112)13:24<1895::Aid-Adma1895>3.0.Co;2-C  0.776
2000 Clark LA, Ye GT, Snurr RQ. Molecular traffic control in a nanoscale system Physical Review Letters. 84: 2893-6. PMID 11018969 DOI: 10.1103/Physrevlett.84.2893  0.605
2000 Keefe MH, Slone RV, Hupp JT, Czaplewski KF, Snurr RQ, Stern CL. Mesoporous thin films of `molecular squares' as sensors for volatile organic compounds Langmuir. 16: 3964-3970. DOI: 10.1021/La991252K  0.785
2000 Gupta A, Clark LA, Snurr RQ. Grand canonical Monte Carlo simulations of nonrigid molecules: Siting and segregation in silicalite zeolite Langmuir. 16: 3910-3919. DOI: 10.1021/La990756F  0.695
2000 Sanborn MJ, Snurr RQ. Diffusion of binary mixtures of CF4 and n-alkanes in faujasite Separation and Purification Technology. 20: 1-13. DOI: 10.1016/S1383-5866(00)00067-8  0.781
2000 Broadbelt LJ, Snurr RQ. Applications of molecular modeling in heterogeneous catalysis research Applied Catalysis a-General. 200: 23-46. DOI: 10.1016/S0926-860X(00)00648-7  0.544
2000 Broadbelt LJ, Snurr RQ. Applications of molecular modeling in heterogeneous catalysis research Applied Catalysis a: General. 200: 23-46.  0.436
1999 Okino MS, Snurr RQ, Kung HH, Ochs JE, Mavrovouniotis ML. A Consistent Correlation Approach To Single File Diffusion With Reaction Journal of Chemical Physics. 111: 2210-2221. DOI: 10.1063/1.479493  0.322
1999 Clark LA, Ye GT, Gupta A, Hall LL, Snurr RQ. Diffusion mechanisms of normal alkanes in faujasite zeolites Journal of Chemical Physics. 111: 1209-1222. DOI: 10.1063/1.479306  0.687
1999 Clark LA, Snurr RQ. Adsorption isotherm sensitivity to small changes in zeolite structure Chemical Physics Letters. 308: 155-159. DOI: 10.1016/S0009-2614(99)00568-0  0.631
1999 Czaplewski KF, Snurr RQ. Hierarchical approach for simulation of binary adsorption in silicalite Aiche Journal. 45: 2223-2236. DOI: 10.1002/Aic.690451020  0.815
1998 Clark LA, Ye GT, Gupta A, Hall LL, Snurr RQ. Molecular Dynamics of Alkanes in Faujasite Zeolites Mrs Proceedings. 543: 145-150. DOI: 10.1557/Proc-543-145  0.624
1998 Clark LA, Gupta aA, Snurr RQ. Siting and Segregation Effects of Simple Molecules in Zeolites MFI, MOR, and BOG Journal of Physical Chemistry B. 102: 6720-6731. DOI: 10.1021/Jp981179R  0.655
1997 Snurr RQ, Kärger J. Molecular Simulations and NMR Measurements of Binary Diffusion in Zeolites The Journal of Physical Chemistry B. 101: 6469-6473. DOI: 10.1021/Jp970242U  0.515
1997 Maginn EJ, Snurr RQ, Bell AT, Theodorou DN. Simulation of hydrocarbon diffusion in zeolites Studies in Surface Science and Catalysis. 105: 1851-1858. DOI: 10.1016/S0167-2991(97)80652-0  0.607
1997 Schwarz H, Ernst S, Kärger J, Knorr B, Seiffert G, Snurr R, Staudte B, Weitkamp J. In Situ13C Fourier Transform Pulsed Field Gradient NMR Study of Intracrystalline Diffusion during Isopropanol Conversion in X-Type Zeolites Journal of Catalysis. 167: 248-255. DOI: 10.1006/Jcat.1997.1544  0.46
1997 Maginn EJ, Snurr RQ, Bell AT, Theodorou DN. Simulation of hydrocarbon diffusion in zeolites Studies in Surface Science and Catalysis. 105: 1851-1858.  0.617
1996 Snurr R, Hagen A, Ernst H, Schwarz H, Ernst S, Weitkamp J, Kärger J. In SituPFG NMR Study of Intracrystalline Diffusion during Ethene Conversion in ZSM-5 Journal of Catalysis. 163: 130-137. DOI: 10.1006/Jcat.1996.0312  0.453
1995 Ernst H, Ernst S, Kärger J, Röser T, Schwarz HB, Snurr RQ, Weitkamp J. NMR evidence on the role of diffusion in zeolite catalysis Studies in Surface Science and Catalysis. 94: 748-755. DOI: 10.1016/S0167-2991(06)81292-9  0.474
1995 Snurr RQ, Bell AT, Theodorou DN. Investigation of the dynamics of benzene in silicalite using transition-state theory Studies in Surface Science and Catalysis. 98: 240-241. DOI: 10.1016/S0167-2991(06)81172-9  0.616
1995 Schwarz H, Ernst H, Ernst S, Kärger J, Röser T, Snurr R, Weitkamp J. NMR study of intrinsic diffusion and reaction in CsNaX type zeolites Applied Catalysis a: General. 130: 227-241. DOI: 10.1016/0926-860X(95)00113-1  0.476
1994 Snurr RQ, Bell AT, Theodorou DN. Investigation of the dynamics of benzene in silicalite using Transition-State Theory The Journal of Physical Chemistry. 98: 11948-11961. DOI: 10.1021/J100097A022  0.62
1994 Snurr RQ, Bell AT, Theodorou DN. A hierarchical atomistic/lattice simulation approach for the prediction of adsorption thermodynamics of benzene in silicalite The Journal of Physical Chemistry. 98: 5111-5119. DOI: 10.1021/J100070A028  0.655
1993 Snurr RQ, Bell AT, Theodorou DN. Prediction of adsorption of aromatic hydrocarbons in silicalite from grand canonical Monte Carlo simulations with biased insertions The Journal of Physical Chemistry. 97: 13742-13752. DOI: 10.1021/J100153A051  0.666
1991 Snurr RQ, June RL, Bell AT, Theodorou DN. Molecular simulations of methane adsorption in silicalite Molecular Simulation. 8: 73-92. DOI: 10.1080/08927029108022468  0.671
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