Current Research

Our group uses computational chemistry and

physics techniques to determine structural and

dynamic properties of materials. Our research

focuses in the following topics.

• Topics

  • Group activities related to electrochemistry      

    • Lithium-ion batteries

    • New electrolyte materials

    • Mono- and bimetallic nanoclusters for fuel cell electrocatalysis

    • Electroreduction of oxygen on Pt and Pt-X catalysts

     

  • Electrocatalysis

                        Summary  -Report to ARO-

                        Electroreduction of Oxygen

    • Dynamic Monte Carlo Simulations

    • DFT Studies

    • Search for Alternative Bimetallic and Trimetallic Catalysts

    Thermodynamic properties of metal nanoclusters

     

    • Melting of Mono and Bimetallic Nanoclusters

    • Pressure Effects on Nanoclusters Shape and Structure

    • Surface Segregation in Bimetallic Nanoclusters

   

  • Dendrimers

    • Attachment of PAMAM Dendrimers on Surfaces

    • Conformational Changes Due to Ion-Dendrimer Interactions

     

     

  • Solid electrolyte interphase (SEI) formation on carbon surfaces

     

    • Solvent Decomposition

    • Adhesion of Reduction Products

    • Gas Generation Mechanism

     

  • Transport in ion channels

     

    • Materials for Electrolytes

    • Biological Membranes

     

  • ARO/DARPA Workshop , Berkeley, CA, August 30 - September 2, 2001