Lecturer in #compchem and #theochem at @OfficialUoM, previously MSCA fellow in @HLAGroupOx at @UniofOxford
Manchester
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Igor Roncevic retweeted
Electric Field Catalysis is crazy cool – making reactions go faster without "touching" the atoms. But how do you line up the EF in solution when everything is tumbling around? Here we propose a strategy to do that in our Robust Organic Cage catalysts. doi.org/10.1039/d6sc04940k
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Enzymes work well because they create a favourable electrostatic environment for catalysis. In a bit of a departure from our usual pi-conjugated business, @MarcoVitek81455 and I teamed up with @KGAndrews_ to explore electrostatic catalysis in his cages: pubs.rsc.org/sc/article/doi/…
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Excited to share this work published in @InorgChem. Here, we investigate competing exchange‑coupling interactions mediated by a π‑conjugated system.
pubs.acs.org/inocaj/article/…
Thanks to @RTorresCavanil,@StawskiWojtek,@willKmyers,@igor_roncevic,@HLAGroupOx & everyone involved!
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Igor Roncevic retweeted
We went on exploring the half-Möbius topology science.org/doi/abs/10.1126/… by quantum computing - employing up to 100 qubits arxiv.org/abs/2603.08696
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Igor Roncevic retweeted
This unusual half-Möbius molecule is the first example of a structure that becomes more aromatic as it becomes less symmetric.
chemistryworld.com/news/firs…
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Igor Roncevic retweeted
You see a half-Möbius body. Start somewehre on it and go around. You will need to go 4 times around to return to your starting position. We made a molecule with an orbital basis of such topology and switched the winding by atom manipulation. science.org/doi/10.1126/scie…
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We did some pretty twisted stuff and Science liked it: science.org/doi/10.1126/scie…
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Igor Roncevic retweeted
The most common question in academia is - “Is this article terribly written or am I extremely dumb?”
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Igor Roncevic retweeted
Delighted to host @igor_roncevic and @Beren_Dempsey this week. Igor’s talk and the many discussions have been exceptionally engaging. Grateful to @RoySocChem for supporting this research collaboration!
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Igor Roncevic retweeted
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 pubs.acs.org/doi/10.1021/jac…
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Igor Roncevic retweeted
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! doi.org/10.1021/jacs.5c05404
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Igor Roncevic retweeted
sysmoic.chem.unisa.it/SCHOOL…
The website of the school of computation of current density is out!
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Igor Roncevic retweeted
Interesting passage from Michio Kaku‘s on the early history of AI:
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Igor Roncevic retweeted
🚨 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. 🙃
[Jobs and Events] Ph.D. position in Computational Biophysics and Glycobiology, Masaryk University, Brno, Czech Republic:
charmm-gui.org/?doc=jobs&vie…
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Igor Roncevic retweeted
I never knew that particle on a ring can be this exciting 🙊 Thank you @igor_roncevic for such interesting talk today at @EdinburghChem
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(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.
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(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).
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(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 :)
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(1/5) To wrap up the year, my first paper out of @OfficialUoM has been published in @acsnano: pubs.acs.org/doi/10.1021/acs…
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?
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(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…
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