Publications

                                                                                   grafik

The following publications refer to the software package ChemBrain IXL and can be downloaded as PDF-files:

  1. R. Naef, A Generally Applicable Computer Algorithm Based on the Group Additivity Method for the Calculation of seven Molecular Descriptors: Heat of Combustion, LogPO/W, LogS, Refractivity, Polarizability, Toxicity and LogBB of Organic Compounds; Scope and Limits of Applicability. Molecules 2015, 20, 18279-18351; doi:10.3390/molecules201018279.
  2. R. Naef, W. E. Acree Jr., Calculation of Five Thermodynamic Molecular Descriptors by Means of a General Computer Algorithm Based on the Group-Additivity Method: Standard Enthalpies of Vaporization, Sublimation and Solvation, and Entropy of Fusion of Ordinary Organic Molecules and Total Phase-Change Entropy of Liquid Crystals. Molecules 2017, 22, 1059; doi:10.3390/molecules22071059.
  3. R. Naef, W. E. Acree Jr., Application of a General Computer Algorithm Based on the Group-Additivity Method for the Calculation of Two Molecular Descriptors at Both Ends of Dilution: Liquid Viscosity and Activity Coefficient in Water at Infinite Dilution. Molecules 2018, 23, 5; doi:10.3390/molecules23010005.
  4. R. Naef, W. E. Acree Jr., Calculation of the Surface Tension of Ordinary Organic and Ionic Liquids by Means of a Generally Applicable Computer Algorithm Based on the Group-Additivity Method. Molecules 2018, 23, 1224; doi:10.3390/molecules23051224.