209 citations · 386 across the 8 of their papers we have counts for
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Multimer Embedding for Molecular Crystals Utilizing up to Tetramer Interactions
Alexander List, A. Daniel Boese, Johannes Hoja
Molecular crystals possess a highly complex crystallographic landscape which in many cases results in the experimental observation of multiple crystal structures for the same compo…
Nudged-Elastic Band Calculations of Polymorph Transitions and Solid-State Reactions in Molecular Crystals
Natalia Goncharova, Johannes Hoja
The modeling of solid-state transformations, such as polymorphic transitions and chemical reactions in molecular crystals, is vital for many applications including drug design or t…
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…
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…
QM7-X: A comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
Johannes Hoja, Leonardo Medrano Sandonas, Brian G. Ernst +3
We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for 4.2 M equilibrium and non-equilibrium structures of small organic molecules with up to se…
Reliable and Practical Computational Prediction of Molecular Crystal Polymorphs
Johannes Hoja, Hsin-Yu Ko, Marcus A. Neumann +3
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for…