133 results on '"Snurr, Randall Q."'
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2. Exploring the Chemical Space of Metal–Organic Frameworks with rht Topology for High Capacity Hydrogen Storage.
3. Constraining Flexibility in the MIL-88 Topology through Integration of 3‑Dimensional Linkers.
4. Chemically Reversible CO2 Uptake by Dendrimer-Impregnated Metal–Organic Frameworks.
5. Geometry and Chemistry: Influence of Pore Functionalization on Molecular Transport and Diffusion in Solvent-Filled Zirconium Metal–Organic Frameworks.
6. Air-Stable Cu(I) Metal–Organic Framework for Hydrogen Storage.
7. Single-Step Selective Oxidation of Methane by Iron-Oxo Species in the Metal–Organic Framework MFU-4l.
8. Two-Dimensional Energy Histograms as Features for Machine Learning to Predict Adsorption in Diverse Nanoporous Materials.
9. Computational Screening of Supported Metal Oxide Nanoclusters for Methane Activation: Insights into Homolytic versus Heterolytic C–H Bond Dissociation.
10. Unveiling Unexpected Modulator-CO2 Dynamics within a Zirconium Metal–Organic Framework.
11. Structure–Activity Relationship Insights for Organophosphonate Hydrolysis at Ti(IV) Active Sites in Metal–Organic Frameworks.
12. Tribute to Doros N. Theodorou.
13. MOFX-DB: An Online Database of Computational Adsorption Data for Nanoporous Materials.
14. Insights and Heuristics for Predicting Diffusion Rates of Chemical Warfare Agents in Zirconium Metal–Organic Frameworks.
15. Effect of Composition and Local Environment on CO2 Adsorption on Nickel and Magnesium Oxide Solid Solutions.
16. Computational Investigation of Metal Oxides as Candidate Hydrogen Storage Materials.
17. Interfacial Unit-Dependent Catalytic Activity for CO Oxidation over Cerium Oxysulfate Cluster Assemblies.
18. Separation of Aromatic Hydrocarbons in Porous Materials.
19. Insights into Mass Transfer Barriers in Metal–Organic Frameworks.
20. Electrical Regulation of CO2 Adsorption in the Metal-Organic Framework MIL-53.
21. Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019
22. Rapid Quantification of Mass Transfer Barriers in Metal–Organic Framework Crystals.
23. Fine-Tuning a Robust Metal-Organic Framework toward Enhanced Clean Energy Gas Storage.
24. Computational Screening of Metal-Catecholate-Functionalized Metal--Organic Frameworks for Room-Temperature Hydrogen Storage.
25. Zirconium Metal–Organic Frameworks Integrating Chloride Ions for Ammonia Capture and/or Chemical Separation.
26. Ammonia Capture within Zirconium Metal–Organic Frameworks: Reversible and Irreversible Uptake.
27. Zr6O8 Node-Catalyzed Butene Hydrogenation and Isomerization in the Metal–Organic Framework NU-1000.
28. Topology-Dependent Alkane Diffusion in Zirconium Metal–Organic Frameworks.
29. Do Internal and External Surfaces of Metal–Organic Frameworks Have the Same Hydrophobicity? Insights from Molecular Simulations.
30. Supramolecular Porous Assemblies of Atomically Precise Catalytically Active Cerium-Based Clusters.
31. Tuning the Atrazine Binding Sites in an Indium-Based Flexible Metal–Organic Framework.
32. Investigating the Process and Mechanism of Molecular Transport within a Representative Solvent-Filled Metal–Organic Framework.
33. Exploring the Effects of Node Topology, Connectivity, and Metal Identity on the Binding of Nerve Agents and Their Hydrolysis Products in Metal–Organic Frameworks.
34. Isothermal Titration Calorimetry to Explore the Parameter Space of Organophosphorus Agrochemical Adsorption in MOFs.
35. Exploring the Tunability of Trimetallic MOF Nodes for Partial Oxidation of Methane to Methanol.
36. Insights into Catalytic Gas-Phase Hydrolysis of Organophosphate Chemical Warfare Agents by MOF-Supported Bimetallic Metal-Oxo Clusters.
37. High Propane and Isobutane Adsorption Cooling Capacities in Zirconium-Based Metal–Organic Frameworks Predicted by Molecular Simulations.
38. Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis.
39. 110th Anniversary: Surrogate Models Based on Artificial Neural Networks To Simulate and Optimize Pressure Swing Adsorption Cycles for CO2 Capture.
40. Interplay of Lewis and Brønsted Acid Sites in Zr-Based Metal–Organic Frameworks for Efficient Esterification of Biomass-Derived Levulinic Acid.
41. Toward Design Rules of Metal–Organic Frameworks for Adsorption Cooling: Effect of Topology on the Ethanol Working Capacity.
42. Interactions of VOx Species with Amorphous TiO2 Domains on ALD-Derived Alumina-Supported Materials.
43. Structure–Activity Relationships That Identify Metal–Organic Framework Catalysts for Methane Activation.
44. Zirconium-Based Metal–Organic Frameworks for the Removal of Protein-Bound Uremic Toxin from Human Serum Albumin.
45. Competitive Adsorption of Methyl Bromide and Water on Metal Catecholates: Insights from Density Functional Theory.
46. Ab Initio Screening of Metal Catecholates for Adsorption of Toxic Pnictogen Hydride Gases.
47. Topologically Guided, Automated Construction of Metal-Organic Frameworks and Their Evaluation for Energy-Related Applications.
48. Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation.
49. Large-Scale Refinement of Metal-Organic Framework Structures Using Density Functional Theory.
50. Framework-Topology-Dependent Catalytic Activity of Zirconium-Based (Porphinato)zinc(II) MOFs.
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