The requisite level of theory for the computational design of molecularly imprinted silica xerogels.

@article{Azenha2008TheRL,
  title={The requisite level of theory for the computational design of molecularly imprinted silica xerogels.},
  author={Manuel A Azenha and Porkodi Kathirvel and Pedro Nogueira and Ant{\'o}nio Fernando-Silva},
  journal={Biosensors & bioelectronics},
  year={2008},
  volume={23 12},
  pages={
          1843-9
        }
}
The present manuscript reports the first application of molecular modelling to the design of molecularly imprinted polymers (MIPs) prepared by alkoxysilane sol-gel polymerization. The major goal was to determine the requisite level of theory for the selection of suitable alkoxysilane functional monomers. A comparative study, applied to the design of a MIP for beta-damascenone, involving different levels of theory, basis set superposition error (BSSE) correction and basis set augmentation and… CONTINUE READING

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Screening of different computational models for the preparation of sol–gel imprinted materials

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