New paper published in JCIM (@ACSPublications)!
We investigated whether accurate prediction of transition-metal NMR chemical shifts really requires computationally expensive 3D structures and quantum-chemical calculations.
Using nearly 2,000 experimental measurements for Mn, Fe, Nb, and Mo complexes, we found that machine learning models based only on 2D molecular descriptors can achieve surprisingly strong predictive performance. https://doi.org/10.1021/acs.jcim.6c01787

Call for papers: Special Issue in Chemical Physics (IF 2.4), published by Elsevier, marking the 130th anniversary of Nobel laureate Nikolai Nikolaevich Semenov. Topics: kinetics, energetic materials, nanostructures & more. Deadline: Nov 10, 2026. https://www.sciencedirect.com/special-issue/332031/advances-in-chemical-physics-and-functional-materials-in-memory-of-nikolai-n-semenov

New paper in JBIC Journal of Biological Inorganic Chemistry
Meso-fluorinated cobalamins: first synthesis and redox characterization.
Fluorination at the C10 (meso) position enhances reduction by glutathione and NADH and shows remarkable C–F bond stability. https://doi.org/10.1007/s00775-026-02133-4 #VitaminB12 #Chemistry

We present a new ²⁹Si NMR–based approach to analyze the structure of mesoporous silicates (MCM-41, MCM-48, SBA-15, SBA-16). Quantifying Qⁿ (n = 0–4) contributions in the NMR spectra provides deeper insight into silica condensation and hydroxylation. https://doi.org/10.1039/D5CP03966E

🔬 New Study on Bicalutamide! 🔬
We’ve published our latest research on the conformational evolution of bicalutamide in chloroform using NMR spectroscopy. Associative equilibrium shifts drive conformational transitions, not the presence of a solid phase.
This work offers new insights into conformational polymorphism and the role of solvation and concentration in controlling molecular structure.
Full paper: https://doi.org/10.3390/molecules30224479
#NMR #Bicalutamide #ConformationalChanges #Research #Polymorphism

Our latest paper on etoricoxib conformational analysis is out! We combined NOESY spectroscopy and quantum-chemical calculations to explore polymorph screening and solvate formation. This research sheds light on the drug's solid-state behavior, crucial for improving pharmaceutical development. Check it out: https://doi.org/10.1016/j.molliq.2025.128897 #PharmaResearch #MolecularLiquids #Etoricoxib #NMR

Our study reveals that flufenamic acid (FFA) reacts with carbon dioxide (CO₂) in supercritical CO₂ solutions through the carboxyl group, producing a stable product. During crystallization, FFA adopts a different polymorphic form from its original structure. #Chemistry #Pharmaceutical #CO2 #NMR https://doi.org/10.1016/j.molliq.2025.128703

🚀 New Review Published!
🔍 We discuss the structural features, polymorphism, and solid-state design strategies of the non-steroidal antiandrogen Bicalutamide (BCL)—from hydrogen-bonding and π–π stacking to co-crystals, amorphous forms, and supercritical fluid technologies.
📖 Molecules 2025, 30(18), 3793
👉 https://doi.org/10.3390/molecules30183793
#Polymorphism #SolidStateChemistry #Pharmaceuticals #NMR #NMRchat

New pre-proof in Journal of Molecular Liquids: ML predicts NMR chemical shifts for metal complexes (45Sc, 49Ti, 89Y, 91Zr, 139La). CatBoost+RDKit ≈7% RMSE for Sc/Y/La; 9% Ti; 13% Zr. SHAP highlights cyclic motifs & electrostatics. Read: https://doi.org/10.1016/j.molliq.2025.128417 #NMR #MachineLearning #MaterialsScience #TransitionMetals #RDKit #CatBoost #SHAP

New paper out! 📄
We refined our single-NOESY method for bicalutamide in scCO₂.
Result: 24% open / 76% closed conformers — consistent with earlier work ✅ Robust methodology confirmed.
#NMR #NOESY #StructuralChemistry #DrugDesign
🔗 https://doi.org/10.1016/j.molstruc.2025.143449