🎉 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

🧩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

🇮🇹 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

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