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most citedMolecular-Scale Visualization of Steric Effects of Ligand Binding to Reconstructed Au(111) Surfaces

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cond-mat.soft2026

On-the-fly Estimation of Quantum-Corrected Thermodynamics in LAMMPS

Robert Ramji, Ilya Mazalov, Ricardo Buarque +3

We present a native implementation of the Two/Three-Phase Thermodynamics (xPT, ) method within the LAMMPS molecular dynamics framework, termed FixXPT. xPT is an appr…