An approach to hydration of model silica materials by exploring their multiple minima hypersurfaces. The role of entropy of association.

@article{MonteroCabrera2008AnAT,
  title={An approach to hydration of model silica materials by exploring their multiple minima hypersurfaces. The role of entropy of association.},
  author={Luis Alberto Montero-Cabrera and Yoana P{\'e}rez-Badell and Miguel J Mora-Fonz},
  journal={The journal of physical chemistry. A},
  year={2008},
  volume={112 13},
  pages={2880-7}
}
The influence of molecular water on the structure and formation of silica clusters is modeled with the use of the MMH (multiple minima hypersurfaces) approach. It combines quantum chemical Hamiltonians for the calculation of the internal energy with statistical modeling and formulas for the calculation of thermodynamic functions of association. The… CONTINUE READING