Interested in another philosophical/methodological debate about computational quantum chemistry? 🖥️𝛹⚗️🤔? Say no more! doi.org/10.1021/acsp...

For decades I didn't know how to say "oxidative". (I did my PhD in cross-coupling, and I teach catalysis, so "oxidative addition" is central to my jargon). TIL that you can pronounce it as "oxidative" and as "oxidative". Who choose English as the scientific lingua franca?😡

Was DFT a proper revolution in science? Indeed it was. But only when observed under a magnifying glass.🔎 < QChem | Philosophy > 🤓 doi.org/10.1002/ntls...

How Long Is the Coast of Quantum Chemistry? Or, How to Evaluate Density Functional Theory as a Scientific Revolution

Within quantum chemistry, density functional theory (DFT) is a revolution. This serves as an example of a multitude of other scientific events, supporting the idea that revolutions are always large, ...

doi.org

Theoretical & Computational Chemistry: pubs.rsc.org/en/journals/...

When all the carbons are indistinguishable because they interconvert through 👻ℚ𝕦𝕒𝕟𝕥𝕦𝕞 𝕋𝕦𝕟𝕟𝕖𝕝𝕚𝕟𝕘👻 Meet my new friend, the Armilenyl cation: doi.org/10.1021/acs....

🔥New and HOT in Chemical Science! "Aromaticity switching by quantum tunnelling" by Sindy Julieth Rodríguez-Sotelo and Sebastian Kozuch et al. Read it for free here: doi.org/10.1039/D5SC... Part of our 15th anniversary Community Collection! Read the full collection here: rsc.li/chemsci-commu...

A new type of chemical bond appears every month. This month is my turn, sort of 😁 Who wants to meet the ℝ𝕖𝕤𝕠𝕟𝕒𝕟𝕥 𝔻𝕒𝕥𝕚𝕧𝕖 𝔹𝕠𝕟𝕕𝕤? onlinelibrary.wiley.com/doi/10.1002/...

This Chemistry World is covering the work of @kozuchsebastian.bsky.social, published in Chemical Science. You can read the full paper here: doi.org/10.1039/D5SC... #ChemSky

Aromaticity switching by quantum tunnelling

Antiaromatic π-conjugated systems provide a powerful framework for understanding ultrafast molecular rearrangements driven by quantum tunnelling over their degenerate double-well potential surfaces. H...

doi.org

Chemistry World@chemistryworld.com · 10mo ago

Researchers have discovered molecules where individual rings can flip between aromatic and antiaromatic states so rapidly that they could exist in quantum superposition – creating a molecular equivalent of Schrödinger's cat.

If you're suddenly interested in ℚ𝕦𝕒𝕟𝕥𝕦𝕞 𝕋𝕦𝕟𝕟𝕖𝕝𝕚𝕟𝕘, hear me out: Do you know the famous dead/alive cat?🙀 With @aromaticist.bsky.social group we found a case where the tunneling in rings makes them Aromatic and Antiaromatic at the same time!⌬ doi.org/10.1039/D5SC...

We found (theoretically) another case of F tunnel! Now, for the same price, including a fluorine halogen bond. "Fluorine Ping-Pong Tunnelling in Cages" New J. Chem. - Festschrift for Giuseppe Resnati doi.org/10.1039/D5NJ...

"The chemical bond: The biggest chemical paradigm, or the greatest chemical uncertainty?" Yay, my first philosophy of chemistry article in the Jargonium blog 🥳 www.jargonium.com/post/the-che...

The chemical bond is a mess. So I tried to map it. Now it is still a mess, but in a network. public.flourish.studio/visualisatio... This is a work in progress. Let me know which bonds and connections I am missing.

ChemBond Network

A Flourish data visualization by viejo

public.flourish.studio

Milko van der Boom – who served as as the head of several key chemistry departments before assuming his current leadership role in December 2024 – insists his chemistry department will rebuild after the destruction caused by Iranian missiles. www.chemistryworld.com/news/how-do-...

How do you rebuild your lab after it is hit by an Iranian missile?

Milko van der Boom talks to Chemistry World about dealing with destruction at the Weizmann Institute, saving samples and people coming together

chemistryworld.com

Register to get info on WATOC 2028 in Merida! docs.google.com/forms/d/e/1F...

Remember the old story of the non-classical norbornyl cation?🤔 It can also be classical, and it can react by Quantum Tunneling!🙀 And wait until you hear about the effect of putting it into an electric field...⚡️ pubs.acs.org/doi/10.1021/... Proudly part of Phys Org Chem JOC Issue⚗️

A difficult morning here in Beer Sheva, but at least we have this beauty just published: "How Small Can a Catenane Be, if We Consider Quantum Tunnelling?" And it is part of the "Celebrating Latin American Chemistry"💪 pubs-rsc-org.bengurionu.idm.oclc.org/en/content/a...

FYI, Ben-Gurion University was only slightly shaken by the rocket falling in the neighboring Soroka Hospital. The chemistry building is fine. Some broken glasses in other buildings.

Sadly, and due to obvious circumstances, I will not be able to join you next week at WATOC in Oslo.🥲Have fun in my name. I hope I will be able to see all of you next time in Mexico! Let's try to bring peace and stability through science for everyone.

And when we thought we already knew all possible small molecules, N6 suddenly appears🤯 One of the most beautiful papers of the 21st century was published yesterday. www.nature.com/articles/s41...

Preparation of a neutral nitrogen allotrope hexanitrogen C2h-N6  - Nature

The facile synthesis and spectroscopic identification of previously unreported hexanitrogen C2h-N6 is described, representing experimentally realized neutral molecular nitrogen allotropes beyond N2 th...

nature.com

Quantum tunnelling may be common at the tiniest scales, but no one had ever observed the phenomenon in fluorine - the element was simply thought to be too heavy. Now, this accepted wisdom has been upended in new experiments that observe fluorine tunnelling www.chemistryworld.com/news/fluorin...

Fluorine surprises by becoming heaviest atom ever to quantum tunnel

First experimental evidence of tunnelling in fluorine pushes the boundary of our understanding of chemical bonding

chemistryworld.com

I gave a small lecture on history of chemistry. Some slides were interesting, and since I am waiting for some jobs to finish, here they are.

Celebrating the Birth Centenary of Quantum Mechanics: A Historical Perspective | Industrial & Engineering Chemistry Research pubs.acs.org/doi/10.1021/...

Celebrating the Birth Centenary of Quantum Mechanics: A Historical Perspective

In July 1925, Werner Heisenberg submitted a paper to Zeitschrift für Physik entitled ‘On quantum-theoretical reinterpretation of kinematic and mechanical relationships’, thus giving birth to quantum m...

pubs.acs.org

Someone just send me this brilliant question in an exam. Would you be able to push this in your institution?

Dear ORCA community, it took a while, but now the ORCA 6.0 article is out! It serves as generic reference for ORCA 6.x. However, if you are serious about supporting our efforts, please take note of the suggested citations at the end of each ORCA run. wires.onlinelibrary.wiley.com/doi/10.1002/...

Software Update: The ORCA Program System—Version 6.0

This article describes the philosophy behind- and new features in the ORCA quantum chemistry program suite, version 6.0.

wires.onlinelibrary.wiley.com

I just met Ketcher, a free web based molecular structure drawing program. I am missing the possibility to draw orbitals, but looks pretty good! An excellent alternative to "the other" obscenely expensive software. moldraw.com

#RobSelects preprint of the week #ChemRxiv: The N-iodo Hammick intermediate of reacts as a carbene via cleavage of the nitrogen-iodine bond. #physchem https://doi.org/10.26434/chemrxiv-2025-bf6qk

Hydrogen activation by a σσ*-carbene through quantum tunneling

The electronic structure of carbenes arises from the occupation of a σ and a π frontier orbital. While parent methylene possesses a triplet ground state (σ1π1), substituents are capable of stabilizing the singlet (σ2π0 or σ0π2) by altering the frontier orbital energies. Here, we reveal that the 1,2[I]-shift isomer of 2-iodopyridine, the N-iodo Hammick intermediate, features a resonance between its carbene σ and N–I bond σ* orbitals, rendering them frontier orbitals. This singlet carbene is efficiently generated via UV photolysis of 2-iodopyridine in solid neon at 4.4 K and reacts with molecular hydrogen − but not deuterium − via N–I bond cleavage enabled by quantum tunnelling. Our findings introduce an unprecedented carbene class, unlocking new opportunities for reactivity and electronic structure explorations.

chemrxiv.org

I find this quote insightful. I have it framed and hanged in my lab. Posting it now may or may not have something to do with the students' survey.

"For quantifying reactive species in the gas-phase to solve fundamental problems in catalysis.“: Helmut Schwartz, Wolf Prize Laureate in Chemistry 2025, has made monumental contributions to catalysis by quantifying reactive species in the gas phase. Congratulations Helmut! 👏

The Wolf prize in chemistry is the second most prestigious award after the Nobel prize in biochemistry. Who will get it?

This work was reported, while still in preprint form, as imaging a particle in the act of becoming a wave. Here I explained for @chemistryworld.com why that is not really the right way to put it. www.chemistryworld.com/opinion/a-co...

A common misunderstanding about wave-particle duality

Instead of treating quantum particles as shape-shifters, we should think in terms of probability distributions

chemistryworld.com