8 citations · 29 across the 10 of their papers we have counts for
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cond-mat.mtrl-sci2024★ 8 cited
Automated High-throughput Organic Crystal Structure Prediction via Population-based Sampling
Qiang Zhu, Shinnosuke Hattori
With advancements in computational molecular modeling and powerful structure search methods, it is now possible to systematically screen crystal structures for small organic molecu…
cond-mat.mtrl-sci2024★ 1 cited
Study of Entropy-Driven Polymorphic Stability for Aspirin Using Accurate Neural Network Interatomic Potential
Shinnosuke Hattori, Qiang Zhu
In this study, we present a systematic computational investigation to analyze the long debated crystal stability of two well known aspirin polymorphs, labeled as Form I and Form II…
physics.comp-ph2024★ 5 cited
Thermal Conductivity Calculation using Homogeneous Non-equilibrium Molecular Dynamics Simulation with Allegro
Kohei Shimamura, Shinnosuke Hattori, Ken-ichi Nomura +2
In this study, we derive the heat flux formula for the Allegro model, one of machine-learning interatomic potentials using the equivariant deep neural network, to calculate lattice…