29.3k citations · 50.4k across the 93 of their papers we have counts for
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Searching for crystal-ice domains in amorphous ices
Fausto Martelli, Nicolas Giovambattista, Salvatore Torquato +1
We employ classical molecular dynamics simulations to investigate the molecular-level structure of water during the isothermal compression of hexagonal ice (I) and low-density a…
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…
DeePCG: constructing coarse-grained models via deep neural networks
Linfeng Zhang, Jiequn Han, Han Wang +2
We introduce a general framework for constructing coarse-grained potential models without ad hoc approximations such as limiting the potential to two- and/or three-body contributio…