#theochem
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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
cortogantese.bsky.social
There will come a day that I write computatational correct on the first try.

Today is not that day. #compchem #theochem 👨‍💻🧪
September 11, 2026 at 11:26 AM
quantumalicante.bsky.social
The Quantum Chemistry group of @ua.es welcomes a new server!

#Gigabyte server R263-Z34-AAH1
#AMD Turín 9755 (128 cores)
#Kingston memory (756GB)

Funded by @ageinves.bsky.social

@chemortuno.bsky.social Let’s enjoy it!

#theochem #compchem #quantumchem
September 9, 2026 at 12:13 PM
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
Computational Chemistry, quo vadis?

Very interesting work by @pavlodral.bsky.social

#theochem #compchem #theochem
Science Done on a Machine by a Machine: AI Agents in Computational Chemistry
We are witnessing an explosion of agentic systems for computational chemistry simulations: from half a dozen in 2024 to a dozen in 2025, and the current number approaches fifty, surveyed in this Persp...
arxiv.org
August 21, 2026 at 2:40 PM
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
Check out new publications from Gaetano Ricci (@dipcehu.bsky.social) and Florian Lemken (@czechacademy.bsky.social) as part of the Young Investigator Topical Collection!!

link.springer.com/collections/...

#theochem #compchem #quantumchem @springer.springernature.com
July 25, 2026 at 12:35 PM
openmolcas26.bsky.social
👋🏾Hey @wileychemistry.bsky.social !

#OpenMolcas26 is shaping up to be an exciting event!

Would you like to join us in celebrating outstanding computational chemistry research? 😉 We'd be delighted to have you on board!

#CompChem #TheoChem #OpenMolcas26
July 16, 2026 at 12:19 PM
quantumalicante.bsky.social
The 49th International Congress of Theoretical Chemists of Latin Expression (QUITEL) has come to a close. Congratulations!

Theor. Chem. Acc. contributes to this success with a dedicated Special Collection:

link.springer.com/collections/...

#theochem #compchem #quantumchem #chemsky
July 16, 2026 at 10:31 AM
quantumalicante.bsky.social
Newly accepted article! 👏🏼💫

- Systems: a set of 117 azaphenalenes
- Property: S1-T1 energy difference
- Method: PBE-DH-INVEST double-hybrid functional
- Key physical effect: balanced and system-dependent inclusion of double excitations for both excited states

#theochem #compchem #quantumchem #OLEDs
July 6, 2026 at 3:27 PM
quantumalicante.bsky.social
Glad to see last metrics for Theor. Chem. Acc. 😀👏🏼💪🏼

JIF has increased ⬆️
First decision time is low ⬇️

We will continue pushing good Science here! ⏭️⏭️

#theochem #compchem #quantumchem #EditorLife #EditorsLife

@springer.springernature.com
June 30, 2026 at 10:30 AM
robpollice.mstdn.science.ap.brid.gy
#RobSelects preprint of the week #ChemRxiv: A density functional approximation incorporating a multilayer perceptron having integrals of local descriptors as features. #theochem https://doi.org/10.26434/chemrxiv.15004450/v2
June 15, 2026 at 6:14 PM
quantumalicante.bsky.social
I'm so glad to be a theoretician and only have to deal with reagents and solvents computationally 😜😅

#theochem #compchem #quantumchem
June 4, 2026 at 9:17 AM
quantumalicante.bsky.social
A new graduate from the Quantum Chemistry group of @ua.es

Congratulations to Amel Derradji for her PhD viva! 🎓

A big thank to the jury members @chemortuno.bsky.social, Manuel Melle (@uaveiro.bsky.social) and Ma Carmen Ruiz (@univmalaga.bsky.social)

#theochem #compchem #quantumchem
May 27, 2026 at 5:10 PM
quantumalicante.bsky.social
Theoretical Chemistry Accouts (@springer.springernature.com) collaborates with the Mexican Meeting on Theoretical Physical Chemistry (RMFQT) celebrating its 25th edition. Ready for submissions!

Thank to @joaquinbarroso.bsky.social for leading the first steps

#theochem #compchem #quantumchem
May 9, 2026 at 9:09 AM
pwk2024.bsky.social
Gilson and Kurtzman (2026) A Generalized Theory for the Structural and Spatial Mapping of Energy, Entropy, and Free Energy. #ChemRxiv #preprint #TheoChem #PhysChem #CompChem #cheminformatics #chemsky 🧪
doi.org/10.26434/che...
A Generalized Theory for the Structural and Spatial Mapping of Energy, Entropy, and Free Energy | ChemRxiv
Systems in which the free energy density is nonuniform in space are familiar: the surface tension of a water droplet and the surface energy of a solid are good examples. Some such cases can be treated with prior theory, notably inhomogeneous solvation ...
doi.org
March 30, 2026 at 7:22 AM
quantumalicante.bsky.social
Good news from the Quantum Chemistry group of @ua.es

The local call for funding situated (again!) among the top-3 best performers, a classification strictly based on publications indexed (Web of Science)

@chemortuno.bsky.social

#theochem #compchem #quantumchem
a man with glasses and suspenders is standing in front of a group of people and says science !!
ALT: a man with glasses and suspenders is standing in front of a group of people and says science !!
media.tenor.com
March 21, 2026 at 11:56 AM
quantumalicante.bsky.social
Lectures (3 ECTS, syllabus here 👇🏼) on quantum modelling finished!

Time to continue with undergraduate teaching about computational chemistry and molecular spectroscopy 💪🏼

@ua.es #theochem #compchem #quantumchem
March 17, 2026 at 1:55 PM
quantumalicante.bsky.social
The team of Editors of Theor. Chem. Acc. (@springernature.com) is pleased to present the Editor’s Choice Collection (high-quality and relevant manuscripts) for the first quarter of the year 2026. Congratulations to all authors!

link.springer.com/collections/...

#theochem #compchem #quantumchem
March 6, 2026 at 12:12 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
buhaririinstitute.bsky.social
This Wednesday! Join the Center for Computational Science as they co-sponsor a Greater Boston TheoChem Seminar with Connor Coley, Associate Professor of Chemical Engineering, Electrical Engineering and Computer Science at MIT.
Connor Coley, Associate Professor of Chemical Engineering, Electrical Engineering and Computer Science at MIT
February 23, 2026 at 2:05 PM
llangresearch.bsky.social
New preprint "Generalization of Bleaney's Theory": doi.org/10.26434/che...

In this work, we investigate inverse-temperature expansions of magnetic properties of paramagnetic systems in a very general setting.

#TheoChem #CompChem #NMR (1/2)
Generalization of Bleaney's Theory | ChemRxiv
Here, we generalize and unify Bleaney’s theory and related inverse-temperature expansions of magnetic properties of paramagnetic species. Our approach is valid for different properties, including NMR chemical shifts beyond the point-dipole approximation, ...
doi.org
February 17, 2026 at 10:15 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
Ready to continue with the lectures and hand-ons sessions on quantum and molecular modelling at the @ua.es

We will work with He clusters, fullerenes, nanotubes, isolated and stacked acenes, and Ir(ppy)3, etc.

#theochem #compchem #quantumchem
February 13, 2026 at 3:50 PM
quantumalicante.bsky.social
Theor. Chem. Acc. (a @springer.springernature.com journal) sponsors the poster session of the 16th edition of the European Symposium on Computing Conjugated Compounds, greatly organized by Silvio Osella and taking place in Warsaw during these days. Thank you for hosting us!

#theochem #compchem
February 5, 2026 at 9:19 AM