I'm incredibly honored to be one of the inaugural winners of the Ctrl-Z award. The sequence of events preceding and following this retraction were harrowing (and are honestly still stressful), but I hope this will be an opportunity for more open dialogue about mistakes + self-retraction in science.

Retraction Watch@retractionwatch.com · 6d ago

The Center for Scientific Integrity is proud to announce the inaugural winners of the 2026 Ctrl-Z Award. Named for the universal keyboard shortcut for “undo,” the Ctrl-Z Award this year honors @cetaceanneeded.bsky.social and @katelaskowski.bsky.social for choosing transparency over reputation.

Keeping up with the tradition we started in 2016 of having path integral themed coffee cups, piqm2026.org brings it on an entirely different level.

George Trenins doing a great job filling in for @mahrossi.bsky.social, who could not join in Shanghai for the (wonderfully organized by Wei Fang) piqm2026.org conference. If you have FOMO, you'll find this and other tutorials on the 🧑‍🍳📖 at the end of the school!

And on to the @fhi-aims.bsky.social Developer and User Meeting 2026 in Hamburg now, hosted by @mahrossi.bsky.social - events.ms1p.org/event/18/ . Amazing.

FHI-aims Developers' and Users' Meeting 2026

ELECTRONIC STRUCTURE THEORY WITH NUMERIC ATOM-CENTERED BASIS FUNCTIONS June 10 – June 12, 2026In-person participation at Max Planck Institut for the Structure and Dynamics of Matter (MPSD)Rooms 131+13...

events.ms1p.org

Yeah, now I need a selfie with him at the Christ's garden :-)

@christscollegecam.bsky.social · 2mo ago

Who can resist a selfie with #CharlesDarwin? One of our newest Bye-Fellows, Prof Mariana Rossi, has been at a conference on nanoscience and nanotechnology in Puerto Ayora, Santa Cruz – Galapagos. She snapped this photo at the Charles Darwin Research Centre www.nssyconference.org

www.theguardian.com/uk-news/ng-i...

Newly unearthed Nigel Farage videos reveal support for rioter, neo-Nazi event and far-right slogans

Exclusive: Analysis of more than 4,000 of Reform UK leader’s paid-for Cameo videos also shows they contain misogynistic remarks and antisemitic conspiracies

theguardian.com

New in @pubs.acs.org Nano: Scientists around @mahrossi.bsky.social from @mpsdhamburg.bsky.social / @mpip-mainz.mpg.de have shown a new method to enhace Tip-Enhanced Raman Images by applying first-principle calculations. The new method will enhance the quality of TERS images as a nanoscale probe.

We even sang Happy Birthday! 🎂🥂 www.esi.ac.at/events/e596/ @esivienna.bsky.social @univie-physik.bsky.social @univie.ac.at

Yesterday we kicked off “The World in One Line – Schrödinger’s Equation Turns 100” and yes, there was cake 🎂 We even sang Happy Birthday! 🥳 🎥 Missed it? Talks are available here: www.youtube.com/playlist?lis...

I wonder if I should post more routinely that we do have monthly video meetings for anyone in the @fhi-aims.bsky.social community. The next one is tomorrow, Nov 12, 8:30 am EST. Time and coordinates are routinely posted in the Slack workspace. #compchemsky (in case any FHI-aims users are there)

For anyone near the Research Triangle (North Carolina): The groups of Yosuke Kanai and ours will be organizing a Theory Training Workshop - primarily intended for incoming graduate students or postdoc but open to anyone (subject to capacity): hybrid3.duke.edu/workshops/20... #chemsky #compchemsky

2025 HybriD3 Materials Theory Training Workshop

The 2025 HybriD3 Theory Training Workshop will be held at Duke University on November 21 and 22, 2025. The workshop is aimed at graduate students and postdocs entering the field; senior undergraduate ...

hybrid3.duke.edu

Super visit of Alexandre this week with good weather for an evening with the group at Elbstrand!

Psi-k conference #psik2025 is the place to be this week!!

We got to see how ("quasi"-)single hydrogen and deuterium molecules vibrate and how incredibly sensitive these vibrations are to perturbations of their local environment. A beautiful story of nuclear motion, quantum effects and impressive spatial resolution for vibrational spectroscopy.

Picometric Spectroscopy of Hydrogen Molecule in Atomic-Scale Cavity

mpsd.mpg.de

And it all ended with a perfect stay at Palo Alto, visiting Stanford, being hosted by Tom Markland and his group, and getting to know all that is going on in the group of Felipe da Jornada. Exciting stuff!!

Seeing the Berkeley campus for the first time was great! Forgot to take a photo with @limmerlab.bsky.social and @chengbingqing.bsky.social because we had such a good time. Got a bonus tour of the molecular foundry with Archana Raja (not in bsky?). Really great!

Stunning time visiting Duke University and UNC this week. Ready for the next part of the US tour!

First stop: Durham, NC!

#compchem and it is out!

@sabia-group.bsky.social · last yr.

Super fast review in J Phys Chem Lett @pubs.acs.org and check it out: doi.org/10.1021/acs.... Andrea killed this, also showing that the LODE long range descriptors are essential to capture a very basic scaling law of the polarizability of metallic nanoparticles with size.

#chemsky #compchem #ml

@sabia-group.bsky.social · last yr.

Time to advertise some recent work! In work led by Alex Neef, in the group of Ralph Ernstorfer, + many collaborators, we nailed down a neat relationship between the character of the frontier orbitals of molecular crystals and dynamical disorder that impacts charge mobility. arxiv.org/abs/2412.06030

#chemsky #compchem #quantum

@sabia-group.bsky.social · last yr.

Together with Aki Shiotari, Takashi Kumagai, + collabs, we explain the essential role of vdW interactions and nuclear quantum effects on the observed "single-molecule" tip-enhanced Raman vibrational spectra of physisorbed H2 and D2 molecules. Updated version soon out. arxiv.org/abs/2411.10994

#compchem #quantum

@sabia-group.bsky.social · last yr.

Ever wondered about non-Markovian friction effects in hydrogen diffusion at metal surfaces - including nuclear quantum effects? George Trenins figured out how to do it efficiently and explained some experimental observations. arxiv.org/abs/2412.15014

#compchem #machinelearning #ml #chemsky

@sabia-group.bsky.social · last yr.

For some machine-learning magic, check out this work with many collaborators, where we reassess (and fix) all the equivariance constraints in predicting electronic density responses, arriving at a super efficient + accurate GPR framework! arxiv.org/abs/2501.11019

#compchem #machinelearning

@sabia-group.bsky.social · last yr.

And what about ML for equilibrium and non-equilibrium molecular dynamics with electric fields? A simple modification figured by Elia Stocco to allow for multi-valued dipoles leads to a general framework for molecules, solids and liquids. Cool application results! arxiv.org/abs/2502.02413

The recordings of our recent FHI-aims webinar and hands-on session are now online: youtube.com/playlist?lis... Thank you to our great speakers, Mariana Rossi (@mahrossi.bsky.social) and Alexandre Tkatchenko, as well as everyone who joined and participated in the lively Q&A and hands-on session!

Webinar on Advanced Electronic Structure Methods for Battery Design and Vibrational Spectroscopy - YouTube

youtube.com

Snow in Hamburg is always nice :-)

Happy 2025!!!

Foggy lane

A very happy Christmas to everyone!

Starting the Xmas journey. One flight cancelled, a new super short connection, and luggage check in with mega anxiety moments. The whole family still together though :-)