502 citations · 507 across the 3 of their papers we have counts for
7 papers
Probe Ferroelectricity by X-ray Absorption Spectroscopy in Molecular Crystal
Fujie Tang, Xuanyuan Jiang, Hsin-Yu Ko +8
We carry out X-ray absorption spectroscopy experiment at oxygen K-edge in croconic acid (C5H2O5) crystal as a prototype of ferroelectric organic molecular solid, whose electric pol…
Isotope Effects in Liquid Water via Deep Potential Molecular Dynamics
Hsin-Yu Ko, Linfeng Zhang, Biswajit Santra +4
A comprehensive microscopic understanding of ambient liquid water is a major challenge for simulations as it simultaneously requires an accurate quantum mechanical de…
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…
Ab initio theory and modeling of water
Mohan Chen, Hsin-Yu Ko, Richard C. Remsing +8
Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio app…