#theochem
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mbarbatti.bsky.social
A starter pack on the molecular theoretical quantum world.

#compchem #molphys #theochem 🧪

go.bsky.app/UGFPoE2
November 16, 2024 at 10:13 PM
quantumalicante.bsky.social
In #Warsaw (Poland) for the European Symposium on Computing Conjugated Compounds, what a nice and full of contrasts city!

#theochem #compchem
February 4, 2026 at 5:27 PM
quantumalicante.bsky.social
Theor. Chem. Acc. was pleased to sponsor the poster sessions at DFT’26

It is a pleasure to congratulate the winners of the poster prizes!

- Lucien Dupuy (@unistra.fr)
- Bin Wang (@vubrussel.bsky.social)
- Sage Gorney (@uofcalifornia.bsky.social)
- Soumyakanti Das (@uni-jena.de)

#chemsky #theochem
September 24, 2026 at 4:44 PM
agtheochem.bsky.social
The AgTC (Arbeitsgemeinschaft Theoretische Chemie) is joining the blue sky. We will post about theoretical and computational chemistry-related topics.
To find out more about us, visit agtc.univie.ac.at
#AgTC #TheoChem #CompChem
ARBEITSGEMEINSCHAFT  THEORETISCHE  CHEMIE
agtc.univie.ac.at
March 17, 2025 at 5:07 PM
quantumalicante.bsky.social
Computational Chemistry can be very noisy 😅😬

Teaching today at @ua.es about #DFT calculations of weakly bound systems, using @orca-qc-official.bsky.social and @avogadro.cc

#compchem #theochem #quantumchem
February 27, 2026 at 10:27 PM
quantumalicante.bsky.social
Sharing the last editorial of Theor. Chem. Acc., dedicated to all those who daily enjoy #theochem and #compchem
Scientific contributions making a difference - Theoretical Chemistry Accounts
Theoretical Chemistry Accounts -
link.springer.com
April 15, 2025 at 1:44 PM
quantumalicante.bsky.social
Special collection in Theor. Chem. Acc. still open for submissions! (Guest Editor: Daniele Padula, U. Siena - Italy) #theochem #compchem #machinelearning #DFT
November 27, 2024 at 9:32 AM
quantumalicante.bsky.social
Ready for the #DFT conference, excellently organized by the local committee! Few days ahead of developments and applications!

Sponsors: @msftresearch.bsky.social @springer.springernature.com @rseq-quimica.bsky.social @dipcehu.bsky.social

#theochem #compchem #quantumchem

@dft2026eus.bsky.social
August 23, 2026 at 7:28 PM
quantumalicante.bsky.social
Just submitted today the revised version of the chapter about DFT for the next Handbook of Electronic Structure Theory, addressed to undergraduate and graduate students. Not easy to select the colossal developments so far achieved!

#theochem #compchem #DFT
February 25, 2025 at 7:01 PM
cortogantese.bsky.social
On my way to #sanibelmeeting, sitting in airports, waiting for #planes #theochem #chemsky 🧪
February 24, 2024 at 10:00 PM
letigonzalez.bsky.social
What a privilege to listen to Prof Sir David Clary at @univie.ac.at for our Faculty Chrismas Lecture about #Schrödinger and #WalterKohn, sons of Vienna and Stars of Science.
#theochem at its best! ⚛️
December 9, 2024 at 10:10 PM
quantumalicante.bsky.social
Our last contribution is now published online! The Clar’s Goblet molecule, proposed nearly 50 years ago but synthesized in 2020, is still giving us nice surprises upon functionalization! #theochem #compchem #chemsky

pubs.acs.org/doi/10.1021/...
February 11, 2025 at 5:17 PM
quantumalicante.bsky.social
Our cover for the @jmaterchem.rsc.org is now ready!

#theochem #compchem #quantumchem

Check out the content here:
pubs.rsc.org/en/content/a...
July 17, 2025 at 3:25 PM
cortogantese.bsky.social
Great thread!! Plz contemplate what “democratization” in chemistry means for you and contribute! [stolen the thread from @zwijcompchem.bsky.social] #chemsky #compchem #theochem 🧪
dftchemist.bsky.social Chris Taylor @dftchemist.bsky.social · Jan 10
Spent a lot of time this week discussing “democratization of DFT”. Curious to know what other think… Is there a place for this or should it be the domain of expert computational/theoretical chemists only?
January 11, 2025 at 1:37 PM
quantumalicante.bsky.social
My first paper using coupled-cluster methods was published 25 years ago! 😱
Correcting a PhD thesis draft of a student reminded me how beautiful and ellegant that theory is…
#theochem #compchem
March 18, 2025 at 6:27 PM
marcelswart.bsky.social
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...
www.uliege.be
December 24, 2025 at 3:11 PM
cstcc.bsky.social
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#cstcc2024 #catc #theochem #compchem #quantchem
January 26, 2024 at 1:52 AM
quantumalicante.bsky.social
Up to 4 reviewer’s reports received for this one! (a review upon invitation)

We tríed to link past and present of #DFT through a historical journey.

The reports will certainly be very useful to improve such a manuscript 💪🏼

#theochem #compchem #chemsky
November 25, 2025 at 5:39 PM
faccts.de
ORCA 6.1 will be released tomorrow after the online event to which you are all invited! As a final appetiser, we have a sneak preview of some new methods that will be available in the new version.

#ORCA61 #ORCAqc #CompChem #QuantumChem #TheoChem #FACCTs #MPIKOFO #ChemSky #CompChemSky
New methods in ORCA 6.1. Bubblepoles, MCPDFT, ADFT, NEVPT3, NEVPT4(SD)
June 16, 2025 at 11:03 AM
quantumalicante.bsky.social
Really a pleasure to introduce speakers (Quantum Chemistry group) for the scientific days of the Materials Science research network of @ua.es

* Éric Brémond (@ctm-itodys.bsky.social) will present last DFT advances

* @chemortuno.bsky.social will deal with Zr-based MOF

Welcome! #theochem #compchem
January 22, 2026 at 11:13 AM
schmidtim.bsky.social
Sorting out stuff in my garage. I guess this counts as a personal note from A. D. Buckingham…. Basically telling me he’d already done it. #ozchem #theochem
January 19, 2025 at 1:45 AM
quantumalicante.bsky.social
Glad to chair a session in the next DFT’26 conference!

Thanks to the Local Organizing Committee for the invitation!

@dft2026eus.bsky.social

#theochem #compchem #quantumchem #DFT
July 29, 2026 at 7:45 PM
quantumalicante.bsky.social
Good news! Singlet-triplet gap in covalently and weakly bound carbenes, a challenging energy difference by DFT, was positively reviewed.

Part of the longstanding collaboration between @ua.es, @chimieparistechpsl.bsky.social, and @itodys.bsky.social (@ctm-itodys.bsky.social)

#theochem #compchem
August 23, 2025 at 9:57 AM
quantumalicante.bsky.social
Slides ready for my next talk! Hosted by @group-ctm.bsky.social @chimieparistechpsl.bsky.social

The title is inspired by a sentence coined by John P. Perdew during his talk at the past #DFT 2017 conference.

Don’t miss the next one! @dft2026eus.bsky.social

#theochem #compchem #quantumchem
February 14, 2026 at 10:21 AM
quantumalicante.bsky.social
Theor. Chem. Acc. has received almost 500 submissions during the first half of 2025! A big thank you to authors and reviewers.

The recently closed and ongoing special collections are an example of modern trends, contributing to the scope of the journal.

#theochem #compchem #quantumchem
June 28, 2025 at 2:36 PM