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physics.chem-ph2026
A Data-Driven Parametric Reduced-Order Chemical Kinetics Model Derived from Atomistic Simulations
Michael N. Sakano, Alejandro Strachan
Coarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical d…
physics.chem-ph2026
Nuclear Quantum Effects in Multi-Step Condensed Matter Chemistry: A Path Integral Molecular Dynamics Study of Thermal Decomposition
Jalen Macatangay, Alejandro Strachan
Nuclear quantum effects (NQEs) are often central to a predictive understanding of chemical reactions and rates. While their incorporation in gas-phase reactions is well established…