93 results on '"Sholl, David S."'
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2. Probing Structural Defects in MOFs Using Water Stability
3. Discovering Dinuclear Dioxygen-Bridged Cobalt(III) Complexes for Selective Binding of O2 from Air
4. Computational Screening of Cationic Zeolites for n-Butane/Methane Separations Using Quantitatively Accurate First-Principles-Derived Force Fields
5. Does Mixed Linker-Induced Surface Heterogeneity Impact the Accuracy of IAST Predictions in UiO-66-NH2?
6. Efficient Exploration of Adsorption Space for Separations in Metal–Organic Frameworks Combining the Use of Molecular Simulations, Machine Learning, and Ideal Adsorbed Solution Theory
7. Development of Porous Crystalline Materials for Selective Binding of O2 from Air
8. Assessment of Acid Gas Adsorption Selectivities in MIL-125-NH2
9. Theoretical Pathway toward Improved Reverse Osmosis Membrane Selectivity for Neutral Solutes: Inspiration from Gas Separations
10. Point Defects Control Guest Molecule Diffusion in the 1D Pores of Zn(tbip)
11. Molecular Simulations of CH4 and CO2 Diffusion in Rigid Nanoporous Amorphous Materials
12. A Transferable Force Field for Predicting Adsorption and Diffusion of Small Molecules in Alkali Metal Exchanged Zeolites with Coupled Cluster Accuracy
13. Computational Screening of MOFs and Zeolites for Direct Air Capture of Carbon Dioxide under Humid Conditions
14. High-Throughput Screening of Anion-Pillared Metal–Organic Frameworks for the Separation of Light Hydrocarbons
15. Efficient Models for Predicting Temperature-Dependent Henry’s Constants and Adsorption Selectivities for Diverse Collections of Molecules in Metal–Organic Frameworks
16. A Transferable Force Field for Predicting Adsorption and Diffusion of Hydrocarbons and Small Molecules in Silica Zeolites with Coupled-Cluster Accuracy
17. Quantifying Impact of Intrinsic Flexibility on Molecular Adsorption in Zeolites
18. Spin-Crossover Effects in Reversible O2 Binding on a Dinuclear Cobalt(II) Complex
19. Quantitatively Predicting Impact of Structural Flexibility on Molecular Diffusion in Small Pore Metal–Organic Frameworks—A Molecular Dynamics Study of Hypothetical ZIF-8 Polymorphs
20. Molecular Dynamics Investigation of Surface Resistances in Zeolite Nanosheets
21. Selecting Adsorbents to Separate Diverse Near-Azeotropic Chemicals
22. Understanding Dealumination Mechanisms in Protonic and Cationic Zeolites
23. Significant Temperature Dependence of the Isosteric Heats of Adsorption of Gases in Zeolites Demonstrated by Experiments and Molecular Simulations
24. Rapid Prediction of Adsorption Isotherms of a Diverse Range of Molecules in Hyper-Cross-Linked Polymers
25. Sorption and Transport of Vapors in ZIF-11: Adsorption, Diffusion, and Linker Flexibility
26. Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force Field
27. Propagation of Degradation-Induced Defects in Zeolitic Imidazolate Frameworks
28. Predictions of Hg0 and HgCl2 Adsorption Properties in UiO-66 from Flue Gas Using Molecular Simulations
29. Stability of Zeolitic Imidazolate Frameworks in NO2
30. In Silico Prediction of Structural Properties of a Racemic Porous Organic Cage Crystal
31. How Useful Are Common Simulants of Chemical Warfare Agents at Predicting Adsorption Behavior?
32. Molecular Simulation of Capture of Sulfur-Containing Gases by Porous Aromatic Frameworks
33. First-Principles-Derived Force Fields for CH4 Adsorption and Diffusion in Siliceous Zeolites
34. The Effect of Aluminum Short-Range Ordering on Carbon Dioxide Adsorption in Zeolites
35. Competitive Binding of Ethylene, Water, and Carbon Monoxide in Metal–Organic Framework Materials with Open Cu Sites
36. Quantitative Predictions of Molecular Diffusion in Binary Mixed-Linker Zeolitic Imidazolate Frameworks Using Molecular Simulations
37. Insights into the Stability of Zeolitic Imidazolate Frameworks in Humid Acidic Environments from First-Principles Calculations
38. Liquid-Phase Multicomponent Adsorption and Separation of Xylene Mixtures by Flexible MIL-53 Adsorbents
39. Heat-Treatment of Defective UiO-66 from Modulated Synthesis: Adsorption and Stability Studies
40. CO2 Dynamics in Pure and Mixed-Metal MOFs with Open Metal Sites
41. Computational Screening of Functionalized UiO-66 Materials for Selective Contaminant Removal from Air
42. Impacts of Gas Impurities from Pipeline Natural Gas on Methane Storage in Metal–Organic Frameworks during Long-Term Cycling
43. Understanding Structure, Metal Distribution, and Water Adsorption in Mixed-Metal MOF-74
44. Computational Model and Characterization of Stacking Faults in ZIF-8 Polymorphs
45. Synergistic Effects of Water and SO2 on Degradation of MIL-125 in the Presence of Acid Gases
46. Interactions of SO2-Containing Acid Gases with ZIF-8: Structural Changes and Mechanistic Investigations
47. Screening of Copper Open Metal Site MOFs for Olefin/Paraffin Separations Using DFT-Derived Force Fields
48. Improved Hill–Sauer Force Field for Accurate Description of Pores in 8-Ring Zeolites
49. Computational Identification and Experimental Evaluation of Metal–Organic Frameworks for Xylene Enrichment
50. Transition State Theory Methods To Measure Diffusion in Flexible Nanoporous Materials: Application to a Porous Organic Cage Crystal
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