Now showing items 1-5 of 5

    • The Quixote Project 

      Adams, Sam; Beke, Tamas; Echenique, Pablo; Estrada, Jorge; Hanwell, Marcus D; Murray-Rust, Peter; Thomas, Jens et al. (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-05)
      The Quixote Project is an Open Source, Open Data, international collaboration to develop the infrastructure to organise, share and query computational chemistry data; no centralised structure, internet-based and run entirely ...
    • The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age 

      Adams, Sam; de Castro, Pablo; Echenique, Pablo; Estrada, Jorge; Hanwell, Marcus D; Murray-Rust, Peter; Sherwood, Paul et al. (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
      Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules. Many thousands of calculations ...
    • The semantics of Chemical Markup Language (CML): dictionaries and conventions 

      Murray-Rust, Peter; Townsend, Joseph A; Adams, Sam; Phadungsukanan, Weerapong; Thomas, Jens (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
      The semantic architecture of CML consists of conventions, dictionaries and units. The conventions conform to a top-level specification and each convention can constrain compliant documents through machine-processing ...
    • The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age 

      Adams, Sam; de Castro, Pablo; Echenique, Pablo; Estrada, Jorge; Hanwell, Marcus D; Murray-Rust, Peter; Sherwood, Paul et al. (2011-10-14)
      Abstract Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules. Many thousands of ...
    • The semantics of Chemical Markup Language (CML): dictionaries and conventions 

      Murray-Rust, Peter; Townsend, Joe A.; Adams, Sam E.; Phadungsukanan, Weerapong; Thomas, Jens (2011-10-14)
      Abstract The semantic architecture of CML consists of conventions, dictionaries and units. The conventions conform to a top-level specification and each convention can constrain compliant documents through machine-processing ...