How to Cite

When using STACIE in your research, please cite the STACIE paper in any resulting publication. The reference is provided in several formats below:

Main STACIE Paper

Gözdenur Toraman, Dieter Fauconnier, and Toon Verstraelen “STable AutoCorrelation Integral Estimator (STACIE): Robust and accurate transport properties from molecular dynamics simulations” Journal of Chemical Information and Modeling Article ASAP 2025, 65 (19), 10445–10464, doi:10.1021/acs.jcim.5c01475, arXiv:2506.20438.

This paper introduces STACIE and should be cited in any publication that relies on STACIE. The manuscript has been submitted to The Journal of Chemical Information and Modeling, and the citation records below will be updated when appropriate.

• BibTeX:

  @article{Toraman2025,
      author = {G\"{o}zdenur Toraman and Dieter Fauconnier and Toon Verstraelen},
      title = {STable AutoCorrelation Integral Estimator (STACIE): Robust and accurate transport properties from molecular dynamics simulations},
      journal = {Journal of Chemical Information and Modeling},
      volume = {65},
      number = {19},
      pages = {10445--10464},
      year = {2025},
      month = {sep},
      url = {https://doi.org/10.1021/acs.jcim.5c01475},
      doi = {10.1021/acs.jcim.5c01475},
  }
  

  reference_stacie.bib

• RIS (ProCite, Reference Manager)

  TY  - JOUR
  T1  - STable AutoCorrelation Integral Estimator: Robust and Accurate Transport Properties from Molecular Dynamics Simulations
  AU  - Toraman, Gözdenur
  AU  - Fauconnier, Dieter
  AU  - Verstraelen, Toon
  Y1  - 2025/10/13
  PY  - 2025
  DA  - 2025/10/13
  N1  - doi: 10.1021/acs.jcim.5c01475
  DO  - 10.1021/acs.jcim.5c01475
  T2  - Journal of Chemical Information and Modeling
  JF  - Journal of Chemical Information and Modeling
  JO  - J. Chem. Inf. Model.
  SP  - 10445
  EP  - 10464
  VL  - 65
  IS  - 19
  M3  - doi: 10.1021/acs.jcim.5c01475
  UR  - https://doi.org/10.1021/acs.jcim.5c01475
  

  reference_stacie.ris

Shear Viscosity Calculations

The following paper describes in detail the calculation of shear viscosity with STACIE.

• BibTeX:

  @article{Toraman2025ShearViscosity,
      title = {Reliable Viscosity Calculation from High-Pressure Equilibrium Molecular Dynamics: Case Study of 2,2,4-Trimethylhexane.},
      author = {G\"{o}zdenur Toraman and Dieter Fauconnier and Toon Verstraelen},
      year = {2025},
      note = {in preparation}
  }
  

• RIS (ProCite, Reference Manager)

  TY  - JOUR
  AU  - Toraman, Gözdenur
  AU  - Fauconnier, Dieter
  AU  - Verstraelen, Toon
  PY  - 2025
  TI  - Reliable Viscosity Calculation from High-Pressure Equilibrium Molecular Dynamics: Case Study of 2,2,4-Trimethylhexane.
  N1  - in preparation
  ER  -