502 citations · 1.3k across the 18 of their papers we have counts for
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Importance of Nuclear Quantum Effects on the Hydration of Chloride Ion
Jianhang Xu, Zhaoru Sun, Chunyi Zhang +4
Path-integral ab initio molecular dynamics (PI-AIMD) calculations have been employed to probe the nature of chloride ion solvation in aqueous solution. Nuclear quantum effects (NQE…
Molecular Simulation of Covalent Bond Dynamics in Liquid Silicon
Richard C. Remsing, Michael L. Klein
Many atomic liquids can form transient covalent bonds reminiscent of those in the corresponding solid states. These directional interactions dictate many important properties of th…
Property Decoupling across the Nucleus-Melt Interface during Polymer Crystal Nucleation
Kyle Wm. Hall, Simona Percec, Wataru Shinoda +1
Spatial distributions are presented that quantitatively capture how polymer properties (e.g., segment alignment, density, and potential energy) vary with distance from nascent poly…