(1/5) To wrap up the year, my first paper out of @OfficialUoM has been published in @acsnano: https://t.co/muqSaGlI9e We explore: 1. How to model the electronic structure of large conjugated systems? 2. How large can these systems get and still exhibit quantum phenomena?

Hey! Come work with me in the beautiful coastal city of Gothenburg, Sweden as the first doctoral researcher of my brand new experimental group! Together, we will build quantum matter with atomic precision and unravel some cool physics along the way.

The π-extended Clar's goblet, a rare example of a concealed non-Kekulé polycyclic conjugated system. No sublattice imbalance, yet four unpaired electrons. Out in @J_A_C_S: https://t.co/SGmQS5sFEV. Nice collaboration with @Leo_Gross_IBM @depena33 @igor_roncevic and coworkers.

Introducing an extended Clar's goblet: a tetraradical nanographene with a bow tie shape. New collaboration with @mishshan @Leo_Gross_IBM @igor_roncevic and coworkers. @IBMResearch @ciqususc @ERC_Research @axenciaGAIN https://t.co/uMYIiapD8A

How can Le Chatelier drive kinetics? @StefanBorsley and I analyse Denton's organocatalytic Mitsunobu reaction and show water removal outperforms catalyst redesigns. Why? Removing water part way through the reaction resets the potential energy surface! https://t.co/rIwuk30PZ9

https://t.co/6JFOtnRZ2e The website of the school of computation of current density is out!

Interesting passage from Michio Kaku‘s on the early history of AI:

🚨 I have an open PhD position in my team to work on simulating glycans and their interactions. If you’re passionate about computational biophysics and glycobiology, go ahead and apply! Any shares would be greatly appreciated. 🙃

I never knew that particle on a ring can be this exciting 🙊 Thank you @igor_roncevic for such interesting talk today at @EdinburghChem

(6/5) The question that now remains is: Are these predictions true? The fused nanorings have proven to be extremely difficult to make, but a theoretician can hope… @HLAGroupOx no pressure :)

(5/5) The presence of a global ring current shows that the molecule behaves as a quantum object instead of a classical one. We predict such currents in rings with a circumference of almost 20 nm, which makes the molecular quantum world much bigger than previously thought (~5 nm).

(4/5) This means making predictions is difficult, and predictions are the main job of #compchem! In the paper, we build a flavour of DFT suitable for modelling fused porphyrin nanorings, and use it to determine the maximum size at which they still display a global ring current.

(3/5) Small conjugated systems can be described quite well using wavefunction theory (WFT). For large systems density functional theory (DFT) is a popular choice. DFT has very many flavours and in the case of conjugated systems the results depend A LOT on the flavour used.

(2/5) Organic conjugated systems are pretty cool–they absorb and emit light very well (photosynthesis!), exhibit exotic magnetism (ask @IagoPozo), and when bent into a ring and exposed to a magnetic field they show ring currents! But modelling them is not straightforward…

This must be tweeted every Halloween. I don’t make the rules

Thanks everyone for your interest and the retweets! The https://t.co/YTtv6C4GwM website unfortunately went down shortly after my post yesterday, but now it's up again, so please check the project details if you haven't already!

I am hiring a #PhD student to join my #newPI group at @OfficialUoM! If you are interested in using theory and computations to understand how to control and harness magnetism in π-conjugated molecules and materials, click here:

quantum mechanics is just two linear algebras in a trench coat

After two years at @OxfordChemistry, I am delighted to join The University of Manchester @UoMChemistry!

I also did one #CompChem