COSMO-RS – Versionshistorie COSMO-RS

Versionshistorie von COSMO-RS: 2018 - 2013

Im Folgenden sehen Sie einen Überblick über die neuen Schlüsselfunktionen der jeweiligen Version.

Neu in COSMO-RS 2018

The capabilities, range and speed for property predictions in the COSMO-RS module have been vastly improved.

Through SMILES strings or xyz files, instantaneous property predictions are now available for molecules of any size. The most accurate predictions are still expected for the original ADF DFT + COSMO-RS parameterization, but a very quick pre-screening can be achieved by these quick property predictors.

Neu in COSMO-RS 2017

The major changes of COSMO-RS 2017 in comparison to COSMO-RS 2016 are described here.

Neu in COSMO-RS 2016

Neu in COSMO-RS 2014

  • COSMO-SAC 2013-ADF
    A new parametrization for COSMO-SAC has been included. In our COSMO-RS module, activity coefficients can be calculated according to this new COSMO-SAC 2013-ADF method, which includes a dispersion contribution in the mixture interaction.
    Pure compound properties are not calculated according to the COSMO-SAC 2013-ADF method yet.

Neu in COSMO-RS 2013

  • simplified input for calculation of properties of multiple pure compounds
  • use 1 template in ADF-GUI for COSMO-RS compound
  • menu item in COSMO-RS GUI to download the COSMO-RS database ADFCRS-2010
  • template in COSMO-RS GUI for Octanol-Water partition coefficient calculation

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