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Concentration-Dependent Speciation in ZnCl2 Electrolyte Solutions: Transferability of Machine-Learning Interatomic Potentials and Speciation Sensitivity of EXAFS
Junhan Chen, Luke D. Gibson, Nadia N. Intan +6
Predicting speciation in concentrated electrolytes requires accurate ion interactions and adequate sampling of slowly interconverting coordination environments. We combine Zn K-edg…
The Photochemical Birth of the Hydrated Electron in Liquid Water
Gonzalo Díaz Mirón, Cesare Malosso, Solana Di Pino +4
The photophysics and photochemistry associated with irradiating UV light in liquid water is central to numerous physical, chemical and biological processes. One of the key events i…
MixPI: Mixed-Time Slicing Path Integral Software for Quantized Molecular Dynamics Simulations
Britta A. Johnson, Siyu Bu, Christopher J. Mundy +1
Path Integral Molecular Dynamics (PIMD) is a well established simulation technique to compute exact equilibrium properties for a quantum system using classical trajectories in an e…