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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…
Thermal Expansion in Dispersion-Bound Molecular Crystals
Hsin-Yu Ko, Robert A. DiStasio, Biswajit Santra +1
We explore how anharmonicity, nuclear quantum effects (NQE), many-body dispersion interactions, and Pauli repulsion influence thermal properties of dispersion-bound molecular cryst…
Why does hydronium diffuse faster than hydroxide in liquid water?
Mohan Chen, Lixin Zheng, Biswajit Santra +5
Proton transfer via hydronium and hydroxide ions in water is ubiquitous. It underlies acid-base chemistry, certain enzyme reactions, and even infection by the flu. Despite two-cent…