Pei-Yang Chen

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The problem of computing free energy differences due to isotopic substitution in chemical systems is discussed. The shift in the equilibrium properties of a system upon isotopic substitution is a purely quantum mechanical effect that can be quantified using the Feynman path integral approach. In this paper, we explore two developments that lead to a highly(More)
The assembly of 1D nanomaterials (e. g., nanowires, nanotubes, etc.) into 2D macroscopic membranes has attracted much research interest in recent years, [ 1–4 ] as these nanofi brous membranes possess many novel properties and have great potential applications in many fi elds, including as electromechanical actuators, [ 5 ] as optoelectronic devices, [ 6 ](More)
The problem of predicting polymorphism in atomic and molecular crystals constitutes a significant challenge both experimentally and theoretically. From the theoretical viewpoint, polymorphism prediction falls into the general class of problems characterized by an underlying rough energy landscape, and consequently, free energy based enhanced sampling(More)
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