Quantum chemical modeling of humic acid/air equilibrium partitioning of organic vapors.

@article{Niederer2007QuantumCM,
  title={Quantum chemical modeling of humic acid/air equilibrium partitioning of organic vapors.},
  author={Christian Niederer and K Goss},
  journal={Environmental science & technology},
  year={2007},
  volume={41 10},
  pages={3646-52}
}
Classical approaches for predicting soil organic matter partition coefficients of organic compounds require a calibration with experimental partition data and, for good accuracy, experimental compound descriptors. In this study we evaluate the quantum chemical model COSMO-RS in its COSMOtherm implementation for the prediction of about 200 experimental… CONTINUE READING