Mastodawn

🇮🇹 Just back from an intensive Erasmus+ Staff Mobility at the Università della Calabria in Cosenza, Italy.

Incredible opportunity to reunite with Prof. Nino Russo – nearly 5 years after my PhD student visit in 2021!

The results? We’ve already outlined four new joint research papers that will launch soon. Major step forward in our Polish-Italian scientific collaboration. 🚀

#ErasmusPlus #StaffMobility #UniCal #ComputationalChemistry #DFT #PDT #WroclawMedicalUniversity

Beilstein-Institut 3d ago

The video 🎥 of the #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸, is NOW available 🔓 in the video portal @TIB_AVPortal of the @tibhannover.
🔗 https://av.tib.eu/media/72485
#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

Andreas Goetz Mar 10

New paper in JCIM:
GPU-accelerated ab initio ESP calculations in QUICK + a reweighted RESP (rwRESP) scheme for robust, grid density–independent charge fitting.

Dense molecular grids eliminate orientation dependence in ESP charge derivation. rwRESP removes grid sensitivity and is now integrated into AmberTools.

Open-source and reproducible.

Paper: https://doi.org/10.1021/acs.jcim.5c03200
QUICK: https://github.com/merzlab/QUICK

#ComputationalChemistry #GPU #OpenSource #MolecularModeling

Scientific Frontline Mar 5

Scientists synthesized and characterized a single molecule with a half-Möbius electronic topology, representing the first experimental observation of electrons traveling through a structure in a previously unknown corkscrew-like pattern.
#ComputationalChemistry #QuantumScience #SolidStatePhysics #Physics #MolecularScience #sflorg
https://www.sflorg.com/2026/03/phy03052601.html

Researchers create a never-before-seen molecule and prove its exotic nature with quantum computing

For quantum computing, it is a concrete demonstration of a quantum simulation doing what it was designed to do

Porous Intelligence Feb 27

Porous materials aren't just known as high-surface-area materials. They are also known for their unique geometrical features, topological features, and their thermodynamics.
This account explores computational & ML-driven discovery in porous frameworks:
Porous materials deserve better ML
#PorousMaterials #MaterialsML #ComputationalChemistry #MachineLearning

Beilstein-Institut Feb 4

There's still time to register for TOMORROW's FREE online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

📅 Feb 5, 2026 🕒 3–4 pm CET
✍ https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

Beilstein-Institut Jan 28

Coming up next week: Online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

Join this FREE online talk and find out how one of chemistry’s oldest concepts can solve modern challenges.

📅 Feb 5, 2026 🕒 3–4 pm CET
✍ https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks