STable AutoCorrelation Integral Estimator (STACIE): Robust and accurate transport properties from molecular dynamics simulations

Documenti analoghi

• Reliable Viscosity Calculation from High-Pressure Equilibrium Molecular Dynamics: Case Study of 2,2,4-Trimethylhexane
  di: Toraman, Gözdenur, et al.
  Pubblicazione: (2026)
• Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: an Application to Water Adsorption on Alumina
  di: Dumortier, Loïc, et al.
  Pubblicazione: (2024)
• On-the-fly reparametrization of pairwise dispersion interactions for accurate and efficient molecular dynamics: Phase diagram of white phosphorus
  di: Muhli, Heikki, et al.
  Pubblicazione: (2024)
• A Simple Molecular Model for Hydrated Silicate Ionic Liquids, a Realistic Zeolite Precursor
  di: Vekeman, Jelle, et al.
  Pubblicazione: (2024)
• Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions
  di: Atalar, Kemal, et al.
  Pubblicazione: (2024)