Predictions of sulfur resistant in metal membranes for H2 purification using first-principles calculations, Ki Chul Kim, Sung Gu Kang and David S. Sholl, submitted to Ind. Eng. Chem. Res.

Effect of TiH2-induced strain on thermodynamics of hydrogen release from MgH2, Shiqiang Hao and David S. Sholl, submitted to J. Phys. Chem. Lett.

Identifying metal alloys with high hydrogen permeability using high throughput theory and experimental testing, Sung Gu Kang, Kent E. Coulter, Sabina K. Gade, J. Douglas Way and David S. Sholl, submitted to Adv. Materials

Methods for computing accurate atomic spin moments for collinear and noncollinear magnetism in periodic and nonperiodic materials, Thomas A. Manz and David S. Sholl, submitted to J. Chemical Theory and Computation

Examining the robustness of first-principles calculations for metal hydride thermodynamics by detection of metastable reaction pathways, Ki Chul Kim, Anant Kulkarni, J. Karl Johnson and David S. Sholl, submitted to Phys. Chem. Chem. Phys.

Preparation and Gas Adsorption Characteristics of Zeolite MFI Crystals with Organic-Modified Interiors, Mohamad H. Kassaee, David S. Sholl and Sankar Nair, J. Phys. Chem. C, in press

Sonochemical synthesis and characterization of sub-micron crystals of the metal-organic framework Cu[(hfipbb)(H2hfipbb)0.5], Cantwell G. Carson, Andrew J. Brown, David S. Sholl, and Sankar Nair, Crystal Growth and Design, in press