Xi Yang

About

Computational molecular science, with emphasis on statistical mechanics and multiscale modeling. Applications include electrolytes and solid-state conductors in electrochemical energy storage devices, as well as polymers and nanomaterials.

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Publications (5)

• High Oxide-ion Conductivity in Cubic Perovskite Na- and Ga-doped BaZrO3
  Solid State Ionics 2025 DOI: 10.1016/j.ssi.2025.116976
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• Understanding the Critical Bulk Properties of Zn-Salt Solution Electrolytes for Aqueous Zn-Ion Batteries
  Chemistry of Materials 2024 DOI: 10.1021/acs.chemmater.4c00535
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• Nanoparticle cluster formation mechanisms elucidated via Markov state modeling: Attraction range effects, aggregation pathways, and counterintuitive transition rates
  The Journal of Chemical Physics 2022 DOI: 10.1063/5.0086110
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• Control globular structure formation of a copolymer chain through inverse design
  The Journal of Chemical Physics 2016 DOI: 10.1063/1.4953576
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• Coil-to-globule transitions of homopolymers and multiblock copolymers
  The Journal of Chemical Physics 2014 DOI: 10.1063/1.4904888
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