1 citations · 1 across the 3 of their papers we have counts for
5 papers
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…
Energy-Conserving Contact Dynamics of Nonspherical Rigid-Body Particles
Haoyuan Shi, Christopher J. Mundy, Gregory K. Schenter +1
Understanding the contact dynamics of nonspherical particles beyond the microscale is crucial for accurately modeling colloidal and granular systems, where shape anisotropy dictate…
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…
Optimizing Data Distribution and Kernel Performance for Efficient Training of Chemistry Foundation Models: A Case Study with MACE
Jesun Firoz, Franco Pellegrini, Mario Geiger +17
Chemistry Foundation Models (CFMs) that leverage Graph Neural Networks (GNNs) operating on 3D molecular graph structures are becoming indispensable tools for computational chemists…
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…