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Metal Reactions In Solution: We are interested in the role of solvent and extended solved organization upon many common inorganic reactions that include catalytic cycles and complexation reactions that are essential to inorganic synthesis. 

Representative Publications: 

• Kuta, J.; Clark, A. E.  Trends in Aqueous Hydration Across the 4f Period Assessed by DFT, MP2, and MCSCF Methods,Inorg. Chem. 2010, 49, 7808. 
• Ozkanlar, A.; Cape, J.; Hurst, J.; Clark, A. E. "Covalent-hydration" Reactions in Model Monomeric Ru 2,2'-bipyridine Catalysts: Spectroscopic Signatures and Thermodynamic Favorability as a Function of Metal Oxidation and Overall Spin States, Inorg. Chem. 2011, 50, 8177.

Liquid:Liquid Separations of Metals: Technological applications relevant to mining and the recycling of spent nuclear fuel all depend upon the ability to effectively separate complex metal mixtures into selected groups. We are utilizing ab-initio and molecular dynamics methods to explore the fundamental driving forces behind solute migration across phase boundaries. 

 Representative Publications: 

• Ghadar, Y.; Clark, A. E. CCSD(T), MP2, DF-LMP2, and DFT Examination of the Energetic and Structural Features of Hydrophobic Solvation, J. Chem. Phys. 2011, submitted.

Metals in the Environment: In a long term project we continue to examine solid:liquid interfaces and how toxic metals behave under environmentally relevant conditions and their reactivity at mineral surfaces.

Representative Publications:

• Kuta, J.; Wander, M. C. F.; Wang, Z.; Juan, S.; Wall, N. A.; Clark, A. E. Trends in Ln(III) Sorption to Quartz Assessed by Molecular Dynamics Simulations and Laser Induced Fluorescence Studies. J. Phys. Chem. C, 2011, 115, 21120.
• Wander, M. C. F.; Clark, A. E. Structural and Dielectric Properties of Quartz-Water Interfaces. J. Phys. Chem. C, 2008, 112 19986-19994.   

Software Development: An integral part of our research endeavor is to develop new tools for studying inorganic systems in the condensed phase. We also are developing streamlined approaches to help experimentalists design new ligand systems for the projects above.

• Mooney, B. L.; Corrales, L. R.; Clark, A. E. moleculaRnetworks: an Integrated Graph Theoretic and Data Mining Tool to Explore Solvent Organization in Molecular Simulation. J. Comp. Chem. 2011, In Press.
• Waldher, B.; Kuta, J.; Chen, S.; Henson, N.; Clark, A. E.  ForceFit: A Code to Fit Classical Force Fields to Quantum Mechanical Potential Energy Surfaces, J. Comput. Chem. 2010, 31, 2307.