Vladimir Gorbachev (@vmgorbachev.bsky.social)

The second part of our bis-pyridine story is out. Do DFT-D3/D4 perform well enough on 21-22 heavy-atom (C,N) cations in solution? Check it out! doi.org/10.1002/chem...

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London Dispersion versus Intramolecular Hydrogen Bond in Bis‐Pyridines: How Accurate Is DFT for Competing Noncovalent Interactions in the Condensed Phase? A test system of 14 singly protonated bis‑pyridine salts, with varying H‑bonded and London dispersion interactions, was designed to systematically study non‑covalent interactions across the gas, solu... https://doi.org/10.1002/chem.202502745