David S Sholl Director, Transformational Decarbonization Initiative Contact shollds@ornl.gov | 865.341.1734 All Publications Structural and Adsorption Properties of ZIF-8-7 Hybrid Materials Synthesized by Acid Gas-Assisted and De Novo Routes Computational Screening of Cationic Zeolites for n-Butane/Methane Separations Using Quantitatively Accurate First-Principles-... Machine Learning Models for Predicting Molecular Diffusion in Metal–Organic Frameworks Accounting for the Impact of Framework Flexibility Does Mixed Linker-Induced Surface Heterogeneity Impact the Accuracy of IAST Predictions in UiO-66-NH 2? Quantum Chemical Simulations of CO2 and N2 Capture in Reline, a Prototypical Deep Eutectic Solvent... Efficient Exploration of Adsorption Space for Separations in Metal–Organic Frameworks Combining the Use of Molecular Simulations, Machine Learning, and Ideal Adsorbed Solution Theory Hierarchical ZIF-8 Materials via Acid Gas-Induced Defect Sites: Synthesis, Characterization, and Functional Properties Efficient Generation of Large Collections of Metal–Organic Framework Structures Containing Well-Defined Point Defects Quantitative Simulations of Siloxane Adsorption in Metal–Organic Frameworks An effective air–liquid contactor for CO2 direct air capture using aqueous solvents Selective Uptake of Ethane/Ethylene Mixtures by UTSA-280 is Driven by Reversibly Coordinated Water Defects... Two-Dimensional Energy Histograms as Features for Machine Learning to Predict Adsorption in Diverse Nanoporous Materials A Membrane Contactor Enabling Energy-Efficient CO2 Capture from Point Sources with Deep Eutectic Solvents... Strong degradation of polycarbonate and polystyrene by the CO2 capture solvent diethyl sebacate... Identifying High-Performance Metal–Organic Frameworks for Low-Temperature Oxygen Recovery from Helium by Computational Screening Development of Porous Crystalline Materials for Selective Binding of O2 from Air Trends in Siting of Metals in Heterometallic Nd–Yb Metal–Organic Frameworks and Molecular Crystals... Unblocking a rigid purine MOF for kinetic separation of xylenes... Adapting UFF4MOF for Heterometallic Rare-Earth Metal–Organic Frameworks... Theoretical Pathway toward Improved Reverse Osmosis Membrane Selectivity for Neutral Solutes: Inspiration from Gas Separations Achieving order of magnitude increases in CO2 reduction reaction efficiency by product separations and recycling... Metal–Organic Framework Integrating Ionic Framework and Bimetallic Coupling Effect for Highly Efficient Oxygen Evolution Re... Discrepancy quantification between experimental and simulated data of CO2 adsorption isotherm using hierarchical Bayesian est... Curated Collection of More than 20,000 Experimentally Reported One-Dimensional Metal–Organic Frameworks... Point Defects Control Guest Molecule Diffusion in the 1D Pores of Zn(tbip)... Pagination Current page 1 Page 2 Next page ›› Last page Last » Key Links Curriculum Vitae Google Scholar
