Crystallography meets DFT Quantum modelling.By adminDecember 6, 20250 X-ray crystallography is the technique of using the diffraction of x-rays by the electrons in a molecule to determine the…
Short B-H…H-O Interactions in crystal structures – a short DFT Exploration using B3LYP+D4 and r2scan-3cBy adminOctober 28, 20250 Short B-H…H-O Interactions in crystal structures – a short DFT Exploration using B3LYP+D4 and r2scan-3c In the previous post,[1] I…
