1 item with the tag “molecular orbitals

  • Computational Chemical Modeling the Link Between Structure and Reactivity of Iron-Sulfur Motifs
    NAI 2009 Montana State University Annual Report

    Traditionally, the iron-sulfur mineral catalysis, iron-sulfur enzyme catalysis, and biomimetic thrust areas of ABRC have their own unique ways to probe the structure/function relationships at the surface defect sites, at the enzymatic active sites, or at the interface of biomacromolecular and iron-sulfur particle layers, respectively. Computation chemistry can provide a cohesive link among these thrust areas through bridging the enzymatic/mineral catalysis and molecular structure/chemical reactivity via fundamental physico-chemical properties at the molecule level.

    ROADMAP OBJECTIVES: 3.1 3.2 3.3 3.4 7.1 7.2