Martijn Zwijnenburg

UCL Chemistry's head of department, prof. Claire Carmalt, introducing prof. Bob Schroeder in advance of his Thomas Graham lecture.

Interesting Thomas Graham lecture on plastic electronics by Prof. Bob Schroeder in advance of tonight's annual @uclchemistry.bsky.social lab dinner. #chemsky

Alexandre Tkatchenko giving his seminar

Interesting @thomasyoungcentre.bsky.social seminar this afternoon at UCL on machine learning forcefields by Alexandre Tkatchenko #compchem

Reaction Stirring, Part Two

More blog catchup: a closer look at the “no need to stir a lot of organic chemistry reactions” data. This topic gets bench chemists all . . . Well, you know:

We finish with defect calculations, using both the Mott-Littleton and super-cell methods, on lithium battery materials inspired by papers like this pubs.acs.org/doi/10.1021/...

Then we use the same potentials to predict pressure-dependent polymorphism in bulk MgO by calculating the relative enthalpies of a set of potential polymorphs as a function of pressure.

We then get them to optimise the structure of the MgO molecule using GULP, as well as in excel using a very simple version of gradient descent (excel, because they don't all have used Python before), again to dispel the notion that the computer is a black box.

This in order to convince them that the computer is not a black box but instead simply solves some equations that they in principle can solve themselves by hand (for such a simple system).

We start students off by getting them to calculate the potential energy curve of a Mg-O molecule using both the computer (GULP) and pen and paper.

#compchem

Reminder that the deadline to apply to these PDRA positions is 11th November.

Picture of Teo and his two examiners

Congratulations to Teo Cobas Freire from the Shluger group on passing his PhD viva this afternoon!

Many thanks to Chiara Gattinoni for sharing the work of examining Teo's thesis.

#compchem

What a great paper from Stefan Grimme's group describing a new and improved database of solvation free energies and partition coefficients. And, so nice to see SMD still holding its own, lo these 16 years later... 😄 #ChemSky #CompChem
pubs.rsc.org/en/content/a...

Good @thomasyoungcentre.bsky.social symposium this afternoon on the modelling of battery cathodes and solid-state electrolytes.

Thanks to Marie-Liesse, Alex and Ben for coming to London and present their work.

#chemsky #compchem

For more details and how to register see: thomasyoungcentre.org/event/tyc-sy... #chemsky #compchem

TYC Symposium: Batteries - THOMAS YOUNG CENTRE Marie-Liesse Doublet, Montpelier - The Mirage of Anionic Redox for High-Energy Batteries Alexander Squires, Birmingham - Mixed-anion NaTaOxCl6-2x oxychlorides: From crystalline to amorphous networks f...

Next Thursday afternoon, 30/10, the @thomasyoungcentre.bsky.social is organising a symposium in London on modelling battery materials with as speakers Marie-Liesse Doublet (Montpellier), Alex Squires (Birmingham) and Benjamin Morgan (Bath).

Researchers in next generation #batteries -- last few days to get together an abstract for the Faraday Discussion conference/journal.

Picture of a gate and trees

Picture of some of the Augsburg watertowers

A good couple of days catching up on the latest Turbomole developments in beautiful Augsburg #compchem

Station sign for Augsburg Hbf with an ICE train in the background

Delighted to have been awarded a Philip Leverhulme Prize from @leverhulme.ac.uk thank you for the recognition and support from the Trust throughout my career, and to my collaborators, colleagues and all the researchers who worked in the group ❤️

#compchem

Fully Analytic Nuclear Gradients for the Bethe–Salpeter Equation The Bethe–Salpeter equation (BSE) formalism, combined with the GW approximation for ionization energies and electron affinities, is emerging as an efficient and accurate method for predicting optical excitations in molecules. In this Letter, we present the first derivation and implementation of fully analytic nuclear gradients for the BSE@G0W0 method. Building on recent developments for G0W0 nuclear gradients, we derive analytic nuclear gradients for several BSE@G0W0 variants. We validate our implementation against numerical gradients and compare excited-state geometries and adiabatic excitation energies obtained from different BSE@G0W0 variants with those from state-of-the-art wave function methods.

Fully Analytic Nuclear Gradients for the Bethe–Salpeter Equation | The Journal of Physical Chemistry Letters pubs.acs.org/doi/10.1021/... #compchem

Picture of Eimear, Alex, Keith and me after Eimear's viva.

Congratulations to Eimear on passing her PhD viva this afternoon! Thanks to Keith Butler and Alex Ganose for examining.

#compchem #chemsky

Research Associate positions in Computational Chemistry, AI in Chemistry, and in Neurosymbolic Learning for Chemistry at Imperial College London An opportunity for an academic position as a Research Associate positions in Computational Chemistry, AI in Chemistry, and in Neurosymbolic Learning for Chemistry is available, as advertised on jobs.a...

🚨 Three PDRA posts @imperialchemistry.bsky.social with me + collaborators to transform materials discovery.

Focus:
💻 Comp Chem
🤖 AI in Chem
🧠 Neurosymbolic Learning

🗓️ Apply by 11 Nov 2025
🔗 jobs.ac.uk/job/DPB378 (click "Apply" to find individual post details)

#chemsky #compchem #chempostdoc

#compchem

The simple machine that visualised atomic orbitals In 1931, Harvey Elliott White developed a device that traced out the shapes of electron clouds by approximating solutions to the Schrödinger equation

In the early days of quantum chemistry, before we had computers to calculate the shapes of electron orbitals, one man invented a mechanical machine that simulated their shapes. My latest column for @chemistryworld.com
www.chemistryworld.com/opinion/the-...

An R-S-C promotional graphic for the Faraday Discussion "Emerging materials for optoelectronics applications", to be held from 1-3 July in Edinburgh, UK. The oral abstract deadline is 27 October 2025.

There's still time to join us in Edinburgh for the Emerging materials for optoelectronics applications Faraday Discussion! #Chemsky

🚨 ORAL ABSTRACT DEADLINE EXTENDED! Submit yours by 27 October 2025

📅 Mark your calendars for 1 - 3 July 2026

More info ➡
www.rsc.org/events/detai...

@rsc.org

Promotional image for Royal Society of Chemistry's Faraday Discussions on solid electrolyte interphases in next-gen batteries, from July 13-15, 2026 in London, UK. Includes a colorful graphic with batteries and molecular structures, with a call to submit oral abstracts by October 27, 2025.

Get your latest research in front of peers and leading experts.
Our Faraday Discussion #FD_Batteries will focus on Solid Electrolyte Interphase (SEI) on reactive lithium metal anodes and beyond – drive the conversation with your research.
Submit an oral abstract ➡️ rsc.li/batteries-fd2026
#ChemSky

Does your university have a contract with Grammarly? Write to the decision-maker asking if they think the university should be paying for a tool that is fast integrating features that can only be used for academic misconduct and cognitive offloading and request they drop the contract.

The same 'issue' als has an article 'co-authored' by Jennifer Doudna and Emmanuelle Charpentier so you're in good company.

Website image of a paper with my name on - that's not mine!

This is a new one for me #chemsky 🧪

My name has appeared on a published paper that I've had nothing to do with (even using an incorrect version of my email address)!

Has this happened to others? If so, what did you do?