David Abbasi

Exploring the Nanoscale: Simulating Carbon Nanotubes Filled with Small Molecules

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

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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How to Work with JupyterLab Notebooks on Remote Servers In your Local Machine

The idea is to work on a remote server, using the Python virtual environments installed there, but as snappy as if you were working in your local machine; very convenient specially when your workflow requires graphic visualization, your local machine does not have the required resources, or you simply want to have everything in one place and work from anywhere.

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