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physics.chem-ph2022★ 1 cited
The V30 Benchmark Set for Anharmonic Vibrational Frequencies of Molecular Dimers
Johannes Hoja, A. Daniel Boese
Intermolecular vibrations are extremely challenging to describe but are the most crucial part for determining entropy and hence free energies, and enable for instance the distincti…
physics.chem-ph2022★ 18 cited
A Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties
Johannes Hoja, Alexander List, A. Daniel Boese
Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functiona…