New Insights About Aromaticity using Molecular Polarization, Molecular Quantum Similarity and Chemical Reactivity Descriptors Supported in the Density Functional Theory
نویسندگان
چکیده
منابع مشابه
Quantum Molecular Similarity. 3. QTMS Descriptors
Building on the ideas of a previous paper [part 1, J. Phys. Chem. A 1999, 103, 2883] we present a new molecular similarity method based on the topology of the electron density. This method is directly applicable to QSARs and is called quantum topological molecular similarity (QTMS). It has been tested for five sets of carboxylic systems including para- and meta-benzoic acid, para-phenylacetic a...
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ژورنال
عنوان ژورنال: Biomedical Journal of Scientific & Technical Research
سال: 2020
ISSN: 2574-1241
DOI: 10.26717/bjstr.2020.25.004187