502 citations · 1.4k across the 18 of their papers we have counts for
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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…
Root-Growth of Boron Nitride Nanotubes: Experiments and \textit{Ab Initio} Simulations
Biswajit Santra, Hsin-Yu Ko, Yao-Wen Yeh +4
We have synthesized boron nitride nanotubes (BNNTs) in an arc in presence of boron and nitrogen species only, without transition metals. We find that BNNTs are often attached to pu…
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…
Structural, Electronic, and Dynamical Properties of Liquid Water by ab initio Molecular Dynamics based on SCAN Functional within the Canonical Ensemble
Lixin Zheng, Mohan Chen, Zhaoru Sun +4
We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the SCAN meta-GGA functional approximation, and carr…