Alán Aspuru-Guzik

Rendering of highest occupied molecular orbital (HOMO) of a conjugated molecule showing conventional orbital isosurfaces in red and blue bubbles.

Rendering of highest occupied molecular orbital (HOMO) of a conjugated molecule showing volumetric electron density in shades of red and blue clouds

Obviously a lot is going on (gestures widely)

Amid chaos, I cope by doing *something* -- anything. Lately, it's been coding for @avogadro.cc because it feels like some small change I can do myself

For *years* I've wanted to show electron density volumes .. little clouds ☁️☁️

#compchem

Renovations are really coming along at #UofT's Lash Miller building! This updated building will be the central hub of the Acceleration Consortium and our centre for materials research and innovation! @chemuoft.bsky.social @utoronto.ca @aspuru.bsky.social

#chemsky #compchemsky

What the world thinks of Prime Minister @mark-carney.bsky.social 🇨🇦

This is the best speech, just from a pure rhetoric perspective - its sophistication and persuasiveness - that I've seen a politician deliver in a good long while. Really recommend watching or reading the whole thing.

En una mañana, a menos diez, me tomé un té. Mitad mate, mitad pu’er.

New substack post in The Matter Blotter, where we ask you the question: What do you want El Agente to do? Please listen. and let us know!

substack.com/@aspuru/note...

#compchemsky #chemsky

@molecularxtal.bsky.social @kizzythechemist.bsky.social As promised, here is our substack post that touches on this topic

substack.com/@aspuru/note...

a cartoon character in a pirate costume is holding a boombox and singing into it . ALT: a cartoon character in a pirate costume is holding a boombox and singing into it .

Agreed! Based on all of this conversation, I will make a substack post and also accelerate the development of El Agente Pirata. It has many security implications that will take time to get in the hands of everybody but I agree the feature is very important.

Keep the questions coming of course! Yes, we have a planned scheme to support your local resources (El Agente Pirata) hence the name. That one, unlike Gráfico is still just a point in the roadmap with no code yet but we totally agree with the use case as a huge democratization opportunity!

a blurry picture of a man running down a street ALT: a blurry picture of a man running down a street

Stay tuned for our paper on El Agente Gráfico. It will cover both points in some aspects and further work we are doing on El Agente Pirata will complete the vision. We should have a preprint of Gráfico soon out there!

Yes, we support GPU access in our cloud alpha. I am not clear what you mean by API access ? Access to an API to talk to the tools directly?

The rise of agents: Computational chemistry is ready for (R)evolution In this perspective, we take a historical view of the development of modern quantum chemistry from the 1950s to the present. We argue that we are at a…

www.sciencedirect.com/science/arti...

Agents are the answer #statytuned #elagente @variniabernales.bsky.social Pre-register at elagente.ca

Check out work on #digitaltwins of #selfdrivinglabs New work out in Nature Computational Science

Enter the MATTERIX!

#chemsky #compchemsky #ai #robotics

Happy New Year!

We began the year by reading this amazing Chemistry World article by @robinson-julia.bsky.social on how AI agents are democratising computational chemistry.

🔗 www.chemistryworld.com/news/ai-agen...

Image source: © Caroline Chapple, Courtesy of Chemistry World.
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We are missing some quantum chemistry ones

Resonance
Orbital Momentum
The Exchange
The Radical
Through the double slit
The Bond
The Conical

El Agente Cuántico: Automating quantum simulations Quantum simulation is central to understanding and designing quantum systems across physics and chemistry. Yet it has barriers to access from both computational complexity and computational perspectiv...

El Agente Cuántico is a multi-agent AI system that translates natural-language scientific goals into fully executed and validated quantum simulations across diverse software frameworks.
@jperezsa.bsky.social , @variniabernales.bsky.social , @aspuru.bsky.social
arxiv.org/abs/2512.18847

Electron Density Transport During Chemical Reactions Statistical approaches are an increasingly powerful technique for characterizing changes in the electronic structure during reactions or molecular excitations. High-throughput studies in complex envir...

Fun new paper out today! A new tool to explore how electronic density changes during chemical reactions. #compchem

pubs.acs.org/doi/10.1021/...

This might be a Christmas present for someone looking for a position in #TheoChem #CompChem #ChemJobs

Faculty position in Theoretical Chemistry at the University of Liege, Belgium

www.uliege.be/cms/c_205421...

Via the Psi-K mailing list
www.jiscmail.ac.uk/cgi-bin/wa-j...

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Life is what happens in between useless customer service calls, trying to "verify your identity" or "cancel an account".

New in Digital Discovery: An example of shedding light on chemistry via dynamics.

🔗 pubs.rsc.org/en/Content/A...

We propose a method that uses dynamics to circumvent a notoriously hard problem when simulating molecules on a quantum computer: the preparation of initial states.
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Delighted to see this paper finally out. I had the initial discussion with @aspuru.bsky.social that set us on this path well over a decade ago. Well done to my co-authors who did all the real work.

I’m hiring

1-year postdoc position in computational chemistry at the University of Copenhagen

The research is focusing on automated reaction prediction in collaboration with two major Pharma companies (see e.g. doi.org/10.1002/anie...)

Please share #compchem

An enzyme with the movement of a substrate through the tunnel as obtained with CaverWeb

An automatic conversion of coordinates into a beautiful setting for use in papers and presentations. With my pymolrc settings.

The tunnel part is shown only with the substrate movement. An enzyme with the movement of a substrate through the tunnel as obtained with CaverWeb

My #Pymol settings
Both for research (pymolrc-ms.pml) as for teaching (pymolrc-dib.pml).

Teaching part in combination with #CaverWeb and #NCIPlot.

www.marcelswart.eu/blog/251201-...

#CompChem #ChemSky

The obsession with the ground state over dynamical properties is misguided in the field of quantum computing for chemistry. Molecules are dynamic objects not in their ground state. Let’s estimate their properties dynamically! Learn more about it below.

#chemsky #compchemsky #quantumcomputing

Thrilled to share a new review article exploring a rapidly emerging frontier: how state-of-the-art AI is transforming quantum computing (QC).
🔗 www.nature.com/articles/s41...
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We are proud to announce that ORCA 6.1.1 has been released and is available here:

orcaforum.kofo.mpg.de/app.php/dlex...

This is strictly a bugfix release that takes care of the problems that have been reported since the release of ORCA 6.1. The manual has also been updated.

I am looking forward to participating in Faraday Discussion's Molecular excited states theory and experiment, 14-16 September 2026, Cambridge, UK, rsc.li/excitedstate...

Deadline for Oral abstract submissions is 15 December 2025.

#compchem #aichem #mlchem