Now showing items 1-3 of 3

    • Computational Chemistry Robots 

      Townsend, Joseph A; Murray-Rust, Peter; Tyrrell, Simon M; Zhang, Yong (2005-09)
      Millions of compounds are now Openly available (e.g. PubChem) and we describe the automatic computation of their geometries and properties. Using completely automatic procedures, based on modular components and workflow ...
    • JUMBO - An XML infrastructure for eScience 

      Yong, Zhang; Murray-Rust, Peter; Dove, Martin T; Glen, Robert C; Rzepa, Henry S; Townsend, Joseph A; Tyrrell, Simon M et al. (2008-06-26)
      JUMBO is an OpenSource toolkit addressing the semantic and ontological impedances that are major barriers to interoperability in computational chemistry and physics. Users build XMLSchemas from generic XML components to ...
    • Representation and use of Chemistry in the Global Electronic Age 

      Murray-Rust, Peter; Rzepa, Henry S; Tyrrell, Simon M; Zhang, Yong (2004-09-30)
      We present an overview of the current state of public semantic chemistry and propose new approaches at a strategic and a detailed level. We show by example how a model for a chemical semantic web can be constructed using ...