Tags » Computational Chemistry

The devil makes the pots but not the lids.

il diavolo fa le pentole ma non i coperchi

The title of this post is the literal translation of a proverb. The proverb means that Devil’s pot of wickedness sooner or later will boil – and, as there’s no lid, someone will see its content and reveal the truth.

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Research Work

Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes

In two(!) previous posts, I criticized the work of Eunji Sim et al. on the so-called HF-DFT. See here, and here. Guess what, it is finally published after 6 months peer reviewing, see… 495 more words

Energy dispersion of graphene

Hi, today I would like to write about energy dispersion of graphene. Actually, I was condensed matter physicist #lol. But, now I am Biomedical Engineers. The graphene is 2-dimensional materials packed into honeycomb hexagonal lattice. 526 more words

Numerical Analysis

Parsing All That Output - GREP to the Rescue!!!

I will be discussing a useful approach to obtaining the desired output from Gaussian calculations using “grep” on Linux. Simple technique inspired by Linux knowledge and Gaussian manuals/books (see “Note 2” at bottom of post for details). 2,095 more words


Understanding an efficient light harvesting material

When we fill porous materials with dye molecules of the right size, we obtain useful compounds for solar energy technology. These compounds can transfer solar energy efficiently because pores and channels fit to the dyes “like a glove”. 268 more words

Research Work

RSC Twitter conference 2018

The Twitter Poster Conference is an annual event organized by the Royal Society of Chemistry, which consists of sharing chemical research using tweets. You may take part either by tweeting an image of your poster or by commenting on other poster (doing both is better, in my view). 422 more words

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Microchips and Real-Time Photochemical Reaction Monitoring

In a paper published in analítical Chemistry (https://pubs.acs.org/doi/10.1021/acs.analchem.7b04114) we describe a small-volume nuclear-magnetic-resonance (NMR)-spectroscopy device with integrated fiber-optics for the real-time detection of UV–vis-light-assisted chemical reactions. 22 more words

Computational Chemistry