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  1. Computer Modeling Module: Chemical Reaction Simulation using SIESTA

    23 Aug 2017 | Teaching Materials | Contributor(s): Lan Li

    This activity guides students through a module using the SIESTA DFT tool that is housed within the MIT Atomic Scale Modeling Toolkit on nanoHUB. Instructional videos, background reading, reminders...

    https://nanohub.org/resources/27120

  2. THERMAL CNT

    23 May 2017 | Tools | Contributor(s): Luca Bergamasco, Matteo Fasano, Eliodoro Chiavazzo, Pietro Asinari, Annalisa Cardellini, Matteo Morciano

    Compute thermal conductivity of single-walled carbon nano-tubes via NEMD method

    https://nanohub.org/resources/tcnt