Preprinted Material         Published Material        Conferences and Other Publications

Submitted Papers

1. Combining Density Functional Theory and Cluster Expansion Methods to Predict H₂ Permeance Through Pd-Based Binary Alloy Membranes, Lymarie Semidey-Flecha and David S. Sholl, submitted to J. Chem. Phys. [Preprint]

2. Density Functional Theory Calculations of the Surface Structure of the Inverse Spinel Zinc Orthotitanate, Rees B. Rankin, David S. Sholl, and Karl Johnson, submitted to J. Phys. Condensed Matt. [Preprint]

3. Characterization of Enantiospecific Chemisorption on Chiral Cu Surfaces Vicinal to Cu(111) and Cu(100) using Density Fucntional Theory, Bhawna Bhatia and David S. Sholl, submitted to J. Chem Phys. [Preprint]

4. Characterization of Bulk Structure in Zinc Orthotitanate:  A Density Functional Theory of EXAFS Investigation, Rees B. Rankin, Andrew Campos, Hanjing Tian, Ranjano Siriwardane, Amitava Roy, James J. Spiver, David S. Sholl, and J. Karl Johnson, submitted to J. Am. Ceram. Soc. [Preprint]

5. The Physical-chemical Properties of Cinchona Alkaloids Responsible for their Unique Performance in Chiral Caralysis, Larry Mink, Zhen Ma, Ryan A. Olsen, Joanna James, David S. Sholl, Leonard J. Mueller, and Francisco Zaera,  Topics in Catalysis. in press [Preprint]

6. Theoretical studies of chiral adsorption on solid surfaces, Joanna N. James and David S. Sholl,  Current Opinions in Coll. Inter. Sci. in press [Preprint]

7. Density Functional Theory studies of dehydrogenated and zwitterionic glycine and alanine in Pd and Cu surfaces, Joanna N. James, David S. Sholl,  J. Mol. Catal. A. in press [Preprint]