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
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
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
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
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)
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
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
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
In #Warsaw (Poland) for the European Symposium on Computing Conjugated Compounds, what a nice and full of contrasts city!
#theochem #compchem
The team of Editors of Theor. Chem. Acc. is very pleased to present the Editor’s Choice Collection, highlighting relevant and insightful articles.
More information can be found in the most recent editorial:
link.springer.com/article/10.1...
#theochem #compchem
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
A new article: QM/MM Dynamics Study of the Augmenting Effects of Reduced Graphene Oxide Towards the Butadiene Acrylonitrile Copolymer Matrix and Self-Repair of the Enhancer
www.mdpi.com/2079-4991/16...
#chemistry #theoretical #quantum #qmmm #CP2K #dynamics #theochem #compchem #organic #rGO
We have received a very useful feedback from the members of the editorial board of Theor. Chem. Acc. journal, working now on it! Thank you
link.springer.com/journal/214/...
#theochem #compchem #theochemsky #compchemsky
This has been an intense and fruitful year for Theor. Chem. Acc. (a @springernature.com journal since 1962)
I would like to warmly thank Editors, authors, reviewers, and readers for make this possible.
We will continue working to guarantee the highest quality standard in #theochem and #compchem
BTW: Transition energy is 118.43 kcal/mol in vacuo with OMol25's eSEN Conserving Small model.
Not that much - those Christmas cookie eating should do the job... :)
#theochem #compchem #chemsky ⚛️🧪 #RareEvent #EnhancedSampling #PathSampling #PhysChem #chemchat #Chemistry #ChemBio #EdTech
Theor. Chem. Acc. (@springer.springernature.com) has recently published the last two (highly selective) contributions to the Young Investigators Collection, by Ricardo Ortiz Cano (@uaveiro.bsky.social) and Hilke Bahmann (@uni-wuppertal.bsky.social) Congratulations!
#theochem #compchem #chemsky
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...
Very productive meeting today of the team of Editors of Theor. Chem. Acc. (@springer.springernature.com) Stay tuned for more news.
The journal was founded in 1962 (the oldest for #theochem and #compchem) and is continuosly adpating to the evolution of our field. Submissions are welcome!
My most-used words… not a surprise but nice to see #theochem and #compchem on top!
Never too late to encourage scientists to submit their work to Theor. Chem. Acc. journal:
link.springer.com/journal/214
Un placer estar en @UMACiencias para conmemorar el #DiaDeLaQuimica con el centenario de la #MecanicaCuantica #IYQ2025 ⚛️
Gracias a @rseq-quimica.bsky.social y a todos los involucrados en hacer mi estancia en Málaga todo un lujo! 😎
@univie.ac.at
#compchem
#theochem
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
A new publication - Curcumin tautomers stabilization in water and in methanol – comparing the effect of explicit solvation by using ab initio dynamical simulations
www.sciencedirect.com/science/arti...
#curcumine #cp2k #quantum #theoretical #chemistry #organic #DFT #compchem #theochem #chemsky
New Special Collections!!! 👇🏼
The team of permanent and guest editors of Theor. Chem. Acc. (@springernature.com) is glad to present the ongoing collections for the fall-winter period!!!
link.springer.com/journal/214
#theochem #compchem #chemsky
FACCTs at the SMASH 2025
Visit Anneke Dittmer, Bernardo de Souza, and Christoph Riplinger at the SMASH in beautiful Porto! Get the latest information about our quantum chemical NMR toolkit. We look forward to seeing you there!
#FACCTs #ORCAqc #SMASH2025 #CompChem #TheoChem #NMR
FACCTs at the STC 2025
We are visiting STC in Berlin! Come and join us at our poster presentation—we look forward to many exciting discussions with you! Also check out all the new ORCA features and the new ORCA Python interface, OPI!
#FACCTs #ORCAqc #STC2025 #CompChem #TheoChem
#RobSelects paper of the week #JPhysChem: Derivation of a maximum nucleophilicity principle within conceptual density functional theory and its application. #theochem https://doi.org/10.1021/acs.jpca.5c04610
Special issue in memory of Bogumił Jeziorski is now open to submissions!
All manuscripts will undergo the usual peer-review process to ensure the high quality of accepted papers. A thousand thanks to the team of guest editors 💪🏼🎓
#theochem #compchem #chemsky
link.springer.com/collections/...
Composite picture: handwritten equations on top, coffee cup (bottom left), closeup espresso (bottom middle), inside vars&java cafe (bottom right)
Time, Coffee, Slaters & Staedtler, four of the reasons why I became an academic, I guess… #theochem
