Atomistic Simulation

Exploring the Nanoscale: Simulating Carbon Nanotubes Filled with Small Molecules

Carbon nanotubes, Computational Chemistry, Open Source, Tools, Tutorials /

In recent years, computational chemistry has become an increasingly powerful tool for exploring the properties of materials at the molecular level. However, these techniques can often be challenging to implement, requiring specialized software and expertise in computational methods. In this blog post, I’ll show you how to run quantum mechanical simulations of single-walled carbon nanotubes […]

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Cutting-Edge Free Tools To Unlock the Power of Computational Chemistry

Artifical Inteligence, Computational Chemistry, Machine Learning, Neural Networks, Open Source, Software, Tools, Tutorials /

List of free and open source software, and resources for Computational Chemistry and Materials Science. These codes can run from a regular laptop to the most expensive HPC cluster in the world. These tools are really powerful and versatile, but also have an entry barrier, not very difficult to overcome though with a bit of effort, so whether you’re a seasoned computational chemist or just starting out in the field, you’re sure to find something here that will pique your interest.

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