86 citations · 93 across the 6 of their papers we have counts for
7 papers
Nanoconfined superionic water is a molecular superionic
Samuel W. Coles, Amir Hajibabaei, Venkat Kapil +4
Superionic ice, where water molecules dissociate into a lattice of oxygen ions and a rapidly diffusing 'gas' of protons, represents an exotic state of matter with broad implication…
Symmetry Breaking in the Superionic Phase of Silver-Iodide
Amir Hajibabaei, William J. Baldwin, Gábor Csányi +1
In the superionic phase of silver iodide, we observe a distorted tetragonal structure characterized by symmetry breaking in the cation distribution. This phase competes with the we…
A Sparse Bayesian Committee Machine Potential for Hydrocarbons
Soohaeng Yoo Willow, Gyung Su Kim, Miran Ha +2
Accurate and scalable universal interatomic potentials are key for understanding material properties at the atomic level, a task often hindered by the steep computational scaling.…
Active Sparse Bayesian Committee Machine Potential for Isothermal-Isobaric Molecular Dynamics Simulations
Soohaeng Yoo Willow, Dong Geon Kim, R. Sundheep +3
Recent advancements in machine learning potentials (MLPs) have significantly impacted the fields of chemistry, physics, and biology by enabling large-scale first-principles simulat…
Sparse Gaussian Process Potentials: Application to Lithium Diffusivity in Superionic Conducting Solid Electrolytes
Amir Hajibabaei, Chang Woo Myung, Kwang S. Kim
For machine learning of interatomic potentials a scalable sparse Gaussian process regression formalism is introduced with a data-efficient on-the-fly adaptive sampling algorithm. W…
Liquid-liquid-like phase transitions between high, mid, and low density phases in confined water
Saeed Pourasad, Amir Hajibabaei, Chang Woo Myung +1
Liquid-liquid phase transition (LLPT) in supercooled water has been a long-standing controversial issue. We show simulation results of real stable first-order phase transitions bet…
Supra-Binary Ferroelectricity in a Nanowire
Wentao Xu, Lihua Wang, Yeongjun Lee +5
We report the prediction and observation of supra-binary ferroelectricity in a ferroelectric nanowire (FNW) covered with a semi-cylindrical gate that provides an anisotropic electr…