96 citations · 271 across the 20 of their papers we have counts for
5 papers · 1 filter
Understanding Dynamics in Coarse-Grained Models: III. Roles of Rotational Motion and Translation-Rotation Coupling in Coarse-Grained Dynamics
Jaehyeok Jin, Eok Kyun Lee, Gregory A. Voth
This paper series aims to establish a complete correspondence between fine-grained (FG) and coarse-grained (CG) dynamics by way of excess entropy scaling (introduced in Paper I). W…
MolNet: A Chemically Intuitive Graph Neural Network for Prediction of Molecular Properties
Yeji Kim, Yoonho Jeong, Jihoo Kim +3
The graph neural network (GNN) has been a powerful deep-learning tool in chemistry domain, due to its close connection with molecular graphs. Most GNN models collect and update ato…
Density-Dependent Finite System-Size Effects in Equilibrium Molecular Dynamics Estimation of Shear Viscosity: Hydrodynamic and Configurational Study
Kang-Sahn Kim, Changho Kim, George Em Karniadakis +2
We study the intrinsic nature of the finite system-size effect in estimating shear viscosity of dilute and dense fluids within the framework of the Green-Kubo approach. From extens…
Nature of Intrinsic Uncertainties in Equilibrium Molecular Dynamics Estimation of Shear Viscosity for Simple and Complex Fluids
Kang-Sahn Kim, Myung Hoon Han, Changho Kim +3
We study two types of intrinsic uncertainties, statistical errors and system size effects, in estimating shear viscosity via equilibrium molecular dynamics simulations and compare…
Brownian motion from molecular dynamics
Hyun Kyung Shin, Changho Kim, Peter Talkner +1
Brownian motion of single particles with various masses M and diameters D is studied by molecular dynamics simulations. Besides the momentum auto-correlation function of the Browni…