Tags » Computational Chemistry

Utility of molecular simulation in constraining possible mechanisms of macroscopic phenomenon

Molecular mechanisms underpin macroscopic phenomenon that we observe, but inability to visualize microscopic events for determining the mechanisms involved precluded scientists from pinpointing the exact mechanistic details of a phenomenon. 386 more words

Structural Biology

A New Graduate Student!

Last Friday we had a new graduate student when our very own Marco Antonio Diaz defended his BSc thesis on the in silico design of drug carriers based on calix[n]arenes. 205 more words

Computational Chemistry

Chemistry Makes the Chemical

The compound shown below in figure 1 is listed by Aldrich as 4,5,6,7-tetrahydroindole, but is it really?

To a hardcore organic chemist it is clear that this is not an indole but a pyrrole because  the lack of aromaticity in the fused ring gives this molecule the same reactivity as 2,3-diethyl pyrrole.   308 more words

Computational Chemistry

How many bonds are there in diatomic carbon (C2)?

Question: How many bonds are there in diatomic carbon (C2)?

Answer: Who cares? It’s a waste of time!

Well, in the last ten years, there are debates about the “nature” of C2 chemical bond, leading to a bunch of papers in high-impact journals. 

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Paper review: pancake-bonded p-dimers: dispersion is not enough

A new challenge for DFT: pancake bond.

In a nut-shell:

The pancake bond is an intermolecular interaction between pi-radicals. Pancake bonding can be considered as a combination of van der Waals interaction and interaction between singly occupied molecular orbitals (SOMOs).

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