Mastodawn

Introducing low-valency chemical impurities, such as hydrogen and oxygen, into amorphous carbon facilitates the formation of ultra-low-friction graphitic interfaces under mechanical stress.
#Tribology #MaterialsScience #ComputationalChemistry #MechanicalEngineering #sflorg
https://www.sflorg.com/2026/06/ms06082601.html

Impurities Enable Carbon Superlubricity

Discover how low-valency chemical impurities in amorphous carbon trigger shear-induced aromatization to create autonomous low-friction interfaces.

Maciej Spiegel May 25

🎉 I've been featured as one of 21 Early Career Investigators in the Journal of Natural Products 2026 Collection!

My work bridges quantum chemistry and pharmacognosy: asking computational questions about why natural products like hypericin behave the way they do as photosensitizers. Niche? Yes. Worth it? Absolutely.

📰 Editorial: https://doi.org/10.1021/acs.jnatprod.6c00551

#NaturalProducts #ComputationalChemistry #QuantumChemistry #Pharmacognosy #EarlyCareer #Habilitation#ACS #Hypericin #SciComm #Chemistry

Scientific Frontline May 21

Researchers have successfully synthesized and stabilized rare radical anions containing an extended four-atom nitrogen chain
#SyntheticChemistry #ComputationalChemistry #AtmosphericChemistry #sflorg
https://www.sflorg.com/2026/05/chm05212602.html

Rare Four-Nitrogen Chain Anions Synthesized

Scientists successfully synthesized and stabilized rare four-atom nitrogen chain radical anions, unlocking new high-energy material applications.

NFDI Apr 29

🧩Where should you publish your chemistry research data?

@NFDI4Chem provides a curated list of trusted, chemistry-friendly repositories. From field-specific platforms like Chemotion, nmrXiv and MassBank EU to multidisciplinary options like RADAR4Chem, find the right repository for your data and support FAIR data sharing in chemistry.

#NFDI4Chem #FAIRData #OpenScience #ResearchDataManagement #Chemistry #DataRepositories #NMR #MassSpectrometry #Crystallography #ComputationalChemistry

Lonercode Apr 10

My proposal presentation went fine. I would never not be anxious though...it is my curse. Time to get to work. #Masters #ComputationalChemistry #kmc #physicalchemistry

Lonercode Apr 9

I've got a Masters proposal presentation tomorrow. Why am I so anxious all the time? I chose this topic, I know it enough to propose it and I love it. Why can't I just chill?

#physicalchemistry #molecularmodeling #kmc #ComputationalChemistry

Maciej Spiegel Mar 31

🇮🇹 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 Mar 30

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