Computing Molecular Energy Surfaces on a Grid

  • Loriano Storchi
  • Francesco Tarantelli
  • Antonio Laganà
Part of the Lecture Notes in Computer Science book series (LNCS, volume 3980)


SUPSIM is a web application, based on the Java Servlet technologies, to compute ab-initio potential energy surfaces of molecular systems for subsequent dynamical properties calculation. We describe the architecture of SUPSIM, its current implementation, and its possible future developments to tackle chemical systems of increasing complexity.


Potential Energy Surface Resource Description Framework Grid Service Chemical Markup Language Quantum Chemistry Package 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Springer-Verlag Berlin Heidelberg 2006

Authors and Affiliations

  • Loriano Storchi
    • 1
  • Francesco Tarantelli
    • 1
    • 2
  • Antonio Laganà
    • 1
  1. 1.Department of ChemistryUniversity of PerugiaPerugiaItaly
  2. 2.Istituto di Scienze e Tecnologie Molecolari, CNRPerugiaItaly

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