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Topological descriptor for interpretable thermal transport prediction in amorphous graphene
Kosuke Yamazaki, Takuma Shiga, Kumpei Shiraishi +1
Understanding and predicting thermal transport in disordered materials remains a significant challenge due to the absence of periodicity and the complex nature of medium-range stru…
Benchmarking thermostat algorithms in molecular dynamics simulations of a binary Lennard-Jones glass-former model
Kumpei Shiraishi, Emi Minamitani, Kang Kim
A systematic comparison was carried out to assess the influence of representative thermostat methods in constant-temperature molecular dynamics simulations. The thermostat schemes…
Boson peak in covalent network glasses: Isostaticity and marginal stability
Hideyuki Mizuno, Tatsuya Mori, Giacomo Baldi +1
The boson peak (BP) stands as a key feature in understanding glasses and amorphous materials. It directly underlies their anomalous material properties, including thermal behaviors…
Self-stabilized charge states in a double-decker molecular magnet on Pb(111)
Xin Liao, Rui-Jing Sun, Emi Minamitani +7
Electron charging play key roles in physiochemical processes, whose intrinsic stabilization in single molecules is desirable for tailoring molecular functionality and developing mo…