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Representation of molecular structure using quantum topology with inductive logic programming in structure-activity relationships.
J Comput Aided Mol Des. 2006 Jun;20(6):361-73. doi: 10.1007/s10822-006-9058-y. Epub 2006 Oct 13.
J Comput Aided Mol Des. 2006.
PMID: 17054018
Validation of critical points in the electron density as descriptors by building quantitative structure-property relationships for the atomic polar tensor.
Buttingsrud B, Alsberg BK, Astrand PO.
Buttingsrud B, et al.
J Comput Chem. 2007 Oct;28(13):2130-9. doi: 10.1002/jcc.20666.
J Comput Chem. 2007.
PMID: 17464968
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Quantitative prediction of the absorption maxima of azobenzene dyes from bond lengths and critical points in the electron density.
Buttingsrud B, Alsberg BK, Astrand PO.
Buttingsrud B, et al.
Phys Chem Chem Phys. 2007 Jun 14;9(18):2226-33. doi: 10.1039/b617470a. Epub 2007 Feb 26.
Phys Chem Chem Phys. 2007.
PMID: 17487319
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