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Tag: Nanomaterials modeling


SIESTA is both a method and computer program implementation, to perform efficient electronic structure calculations and ab-initio molecular dynamics simulations of molecules and solids. SIESTA’s efficiency stems from the use of strictly localized basis sets and from the implementation of linear-scaling algorithms which can be applied to suitable systems. License: Free Academic License OS: Linux […]


Schrödinger aims to provide integrated software solutions which range from general molecular modeling programs to a comprehensive suite of drug design software, as well as a well implemented package for materials research. License: Commercial License OS: Linux, Mac, and Windows Rate It:   Recent applications:   Is there a simulation software you know, but you […]


quantum espresso

  Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It can perform simulations on ground-state and structural properties, transition states, response properties, spectroscopic properties and quantum transport. It is based on density functional theory using plane waves and pseudopotentials. License: Open Source OS: Linux […]

Thoughts on nanomaterials modeling


What is nanomaterials modeling? Materials at the nanoscale level (with size less than 100nm) have physical and chemical properties which are distinctive and different when compared to the bulk materials. One an example of such a  difference is the increase of surface area with respect to the volume at nanoscale levels, which can cause increased reactivity. […]

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