2025 was declared by UNESCO as the International Year of Quantum Sciences, bringing a lot of celebrations, however much of the discourse is dominated by physicists and quantum technologists, some of which proclaim the dawn of the new “quantum revolution”. Yet, amid the excitement, I can’t help but notice that quantum chemistry remains underrepresented, despite […]

Unrecognized potential number 6 in GetPot A rather silly error in Gaussian, but one that seems to be common and to which I haven’t found any posted solutions, so here goes mine.

Twenty five years ago the Chemistry Development Kit (CDK) was founded. The Chemistry and Internet (ChemInt2000) had just ended (it ran from 23 to 26 September) and my friend and I had taken the Amtrak night train from Washington to South Bend. At that time there were two leading Java applets for chemistry, JChemPaint and Jmol.

I don’t write about my non-working life much on the Internet; my online presence has been pretty closely tied to Rowan and I try to adhere to some level of what Mary Harrington calls “digital modesty” regarding my family. Still, some basic demographics are helpful for context. I have two kids (aged 2 and 4) and one more due in December.

In the previous post I mooted the possibility that a high energy form of the dimer of nitric oxide 1 might nonetheless be able to be detected using suitable traps (such as hydrogenation or cycloaddition). However, an interesting alternative is that this species could be trapped by nitric oxide itself.

In this tutorial, we shall prepare a figure using DensToolKitViewer 2.1.0 (or later) to select the viewing angle of the molecule, for whenever the default view isn’t the optimal viewpoint or to get various for comparison.

The new DensToolKitViewer just got even better! So, if you want to update DTKViewer to make the most of the new features, in this tutorial we shall compile and install DensToolKitViewer. We provide the explicit steps to compile under Ubuntu and under MacOSX. We will assume that the git repo is cloned in /home/your_username/Downloads.

Previously I looked at some of the properties of the mysterious dimer of nitric oxide  1 – not the known weak dimer but a higher energy form with a “triple” N≡N bond.

This is a bit of an administrative post and historic, but keep coming back to the question, where are all the deliverable of the (past) project. Now, since many eNanoMapper project deliverables were public, we were able to release most of them on Zenodo. This post makes an overview.

I started adding citations to my blog posts around 2012 using the Kcite plugin.‡ Rogue Scholar is a service that monitors registered blog sources and adds all sorts of value to the original post, including identifying such citations and creating a list of them.

Two years ago, I posted on the topic “Internet Archeology: reviving a 2001 article published in the Internet Journal of Chemistry (IJC)”. The IJC had been founded in 1998,  in part at least to “re-invent” the scholarly journal by elevating research data to being a more integrated part of the overall article, rather than as […]