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

• EndNote

  %0 Journal Article
  %A Toraman, Gözdenur
  %A Fauconnier, Dieter
  %A Verstraelen, Toon
  %D 2025
  %T STable AutoCorrelation Integral Estimator (STACIE): Robust and accurate transport properties from molecular dynamics simulations
  %J J. Chem. Inf. Model.
  %U https://doi.org/10.1021/acs.jcim.5c01475
  %R 10.1021/acs.jcim.5c01475
  %8 August
  

• 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  - 2025/09/16
  PY  - 2025
  DA  - 2025/09/16
  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.
  PB  - American Chemical Society
  SN  - 1549-9596
  M3  - doi: 10.1021/acs.jcim.5c01475
  UR  - https://doi.org/10.1021/acs.jcim.5c01475
  

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}
  }
  

• EndNote

  %0 Journal Article
  %A Toraman, Gözdenur
  %A Fauconnier, Dieter
  %A Verstraelen, Toon
  %D 2025
  %T Reliable Viscosity Calculation from High-Pressure Equilibrium Molecular Dynamics: Case Study of 2,2,4-Trimethylhexane.
  %Z 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  -