Bio

Dr. Space has received numerous awards and millions of dollars in grant funding from: NSF including a Career Award, National Institute of Standards & Technology (NIST), the American Chemical Society, the U.S. Department of Energy, NASA, and others.

Area(s) of Expertise

The Space research group is an innovator in developing and applying models of porous materials and interfacial systems with an emphasis on theoretical modeling of Metal Organic Materials. They are actively engaged in collaborative work with leading materials synthesis and characterization groups internationally. Another group focus on improving simulations has led to the development of modern PHAST force fields for atomistic modeling of materials.

Publications

• Harnessing cooperative sorbate-sorbent adaptation in a flexible metal-organic framework for switchable hydrocarbon separation , Science Advances (2026)
• Uniting Theory and Experiment to Deliver Flexible MOFS for Superior Methane (NG) Storage , (2026)
• A Permanently Porous Chalcogen-Bonded Organic Framework with an Unprecedented Ensemble of Adsorption, Assembly, Dynamics, and Electronic Properties , ChemRxiv (2025)
• An Ultramicroporous Physisorbent Sustained by a Trifecta of Directional Supramolecular Interactions , Journal of the American Chemical Society (2025)
• Combining Theory and Experiment to Map the Atomic-Level Structure–Energy Pathways of Adsorbate-Mediated Phase Changes in a Cooperatively Flexible Metal–Organic Framework , Journal of the American Chemical Society (2025)
• PHAST-MBD: Implementing Many-Body Dispersion in the PHAST 2.0 Potential, Results for Noble Gases , Journal of Chemical Theory and Computation (2025)
• The PHAST 2.0 Force Field for General Small Molecule and Materials Simulations , Journal of Chemical Theory and Computation (2025)
• A Propeller-Like Ligand-Directed Construction of a Tetranuclear Cerium-Organic Framework for Single-Step Ethylene Purification from Ternary C₂ Mixtures , Inorganic Chemistry (2024)
• Ethane/Ethylene Separations in Flexible Diamondoid Coordination Networks via an Ethane-Induced Gate-Opening Mechanism , Journal of the American Chemical Society (2024)
• PHAHST Potential: Modeling Sorption in a Dispersion-Dominated Environment , Journal of Chemical Theory and Computation (2024)

View all publications