Oscar Kelly

An ussie with Oscar Kelly. No, it’s not a selfie, there’s more than just me…

This week we have @oscarkelly.bsky.social of @fenicu.bsky.social group visiting my @icreacommunity.bsky.social group at @iqccudg.bsky.social to do some new and exciting work on Mg

#CompChem #ChemSky

When we ate whales for breakfast A reminder that technological developments aren't sufficient to solve environmental problems

Ahead of World Whale Day on 15 February, Chris Baker tells the story of how the invention of kerosene should have stopped whaling – but instead massively expanded its scope.

See also teaching. It's important that the student does the work. Outsourcing to an LLM does nothing for learning necessary skills.

And universities having policies to "Ensure students are trained on AI" is complete nonsense. Any graduate can easily use AI.

Abstract: Under the banner of progress, products have been uncritically adopted or even imposed on users — in past centuries with tobacco and combustion engines, and in the 21st with social media. For these collective blunders, we now regret our involvement or apathy as scientists, and society struggles to put the genie back in the bottle. Currently, we are similarly entangled with artificial intelligence (AI) technology. For example, software updates are rolled out seamlessly and non-consensually, Microsoft Office is bundled with chatbots, and we, our students, and our employers have had no say, as it is not considered a valid position to reject AI technologies in our teaching and research. This is why in June 2025, we co-authored an Open Letter calling on our employers to reverse and rethink their stance on uncritically adopting AI technologies. In this position piece, we expound on why universities must take their role seriously toa) counter the technology industry’s marketing, hype, and harm; and to b) safeguard higher education, critical thinking, expertise, academic freedom, and scientific integrity. We include pointers to relevant work to further inform our colleagues.

Figure 1. A cartoon set theoretic view on various terms (see Table 1) used when discussing the superset AI (black outline, hatched background): LLMs are in orange; ANNs are in magenta; generative models are in blue; and finally, chatbots are in green. Where these intersect, the colours reflect that, e.g. generative adversarial network (GAN) and Boltzmann machine (BM) models are in the purple subset because they are both generative and ANNs. In the case of proprietary closed source models, e.g. OpenAI’s ChatGPT and Apple’s Siri, we cannot verify their implementation and so academics can only make educated guesses (cf. Dingemanse 2025). Undefined terms used above: BERT (Devlin et al. 2019); AlexNet (Krizhevsky et al. 2017); A.L.I.C.E. (Wallace 2009); ELIZA (Weizenbaum 1966); Jabberwacky (Twist 2003); linear discriminant analysis (LDA); quadratic discriminant analysis (QDA).

Table 1. Below some of the typical terminological disarray is untangled. Importantly, none of these terms are orthogonal nor do they exclusively pick out the types of products we may wish to critique or proscribe.

Protecting the Ecosystem of Human Knowledge: Five Principles

Finally! 🤩 Our position piece: Against the Uncritical Adoption of 'AI' Technologies in Academia:
doi.org/10.5281/zeno...

We unpick the tech industry’s marketing, hype, & harm; and we argue for safeguarding higher education, critical
thinking, expertise, academic freedom, & scientific integrity.
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Scientists call on Von der Leyen to withdraw AI comment More than 70 AI scientists from around the world have written to European Commission President Ursula von der Leyen asking her to retract a statement she made in May that artificial intelligence is ex...

Scientists call on EU Commission President to withdraw AI comment @rte.ie

www.rte.ie/news/busines...

It seems this can't be emphasized enough. Chatbots and LLMs do not make mistakes (excepting any bugs in the code). They do not lie. They do not blackmail or cheat. They follow statistics. When the people who build these systems don't tell you this, they are either deluded or trying to mislead.

Delighted to finally share this work in @jacs.acspublications.org . Big thanks to @fenicu.bsky.social , @marcelswart.bsky.social and Brendan Twamley. Check it out! 👇🏻🧪 #chemsky

Electrostatic Fields Induce Accelerated Proton Coupled Electron Transfer Rates in Chlorophyll Model Compounds Chlorophyll-based pigments are crucial mediators of redox processes in photosynthesis, serving as the primary electron donors in photosystems I and II. Despite their structural similarities, these pigments exhibit a wide range of redox potentials (0.5–1.3 V vs SHE), and little experimental insight into the origins of this variation is available. To address this deficit, we have synthesized two crown ether-appended Mg-porphyrin complexes as chlorophyll model compounds and demonstrated their ability to bind redox-inactive metal cations. Cation binding to the Mg-porphyrin complexes was found to increase their redox potentials in a manner that depends linearly on the total cationic charge felt by the complex, implicating a through-space electrostatic field effect. The corresponding 1-electron oxidized π-cation radical complexes were then prepared and characterized by UV–vis, FT-IR, and EPR spectroscopies and ESI-MS. The π-cation radical species were found to be competent for the PCET oxidation of a phenolic substrate, mimicking the reaction between photo-oxidized chlorophyll and tyrosine in photosystem II. Cation binding to the π-cation radical complexes was found to increase the rates of their PCET and ET reactions in a charge-dependent manner which could be rationalized using Marcus theory. This work provides direct experimental evidence that electrostatic fields can tune the redox potentials of chlorophyll model compounds, leading to an increase in their oxidative reactivity.

Check out our latest contribution in @jacs.acspublications.org, moved forward by Oscar Kelly

doi.org/10.1021/jacs...

With Brendan Twamley and @fenicu.bsky.social

Cc @iqccudg.bsky.social

Okay so imagine this, you have no opinions, you have no skills, you have no wants or desires, you are a smooth orb of nothing and our subscription service helps make sure you still cast a shadow that resembles a human being. Sounds sick right?

Praseodymium in the formal +5 oxidation state Nature Chemistry - The most common oxidation state for lanthanide elements is +3, and, beyond cerium, examples of these elements exhibiting higher oxidation states remain scarce. Now, a molecular...

We are excited to share praseodymium 5+! Finally in print!
A new PR for Pr!

rdcu.be/egHf6

High‐Valent Cobalt‐Difluoride in Oxidative Fluorination of Saturated Hydrocarbons Polyamine-supported CoII complexes catalyzed the oxidative fluorination of saturated hydrocarbons, in some instances selectively, when combined with Selectfluor and CsF, producing fluorinated product...

@agnideep.bsky.social's mega-project on our efforts to develop catalytic fluorination of hydrocarbons is now published. Congrats Agni on an excellent effort!! #chemsky
onlinelibrary.wiley.com/doi/10.1002/...

An excellent CSCB symposium in UCD last week, with @oscarkelly.bsky.social presenting his discoveries in modulating charge at a porphyrin. #chemsky #loveirishresearch

A Structural and Functional Mimic of P680+ A dimeric MgII-porphyrin complex has been developed as a structural and functional mimic of the dimeric-chlorophyll reaction center found in photosystem II. The corresponding π-cation radical complex...

Our first post: Sachi's fantastic model of P680 - PCET gets easier with more porphyrins! #chemsky onlinelibrary.wiley.com/doi/10.1002/...