Literature DB >> 7815097

A fast empirical method for the calculation of molecular polarizability.

R C Glen1.   

Abstract

A simple empirical method for the calculation of static molecular polarizability is described. The method is based on Slater's rules for the calculation of effective atomic nuclear shielding constants. The calculated molecular polarizabilities of a series of organic molecules correlated well (r = 0.98) with experimental measurements. Accurate calculated polarizabilities can be obtained rapidly by this method and may prove useful in deriving relationships between chemical structure and properties.

Mesh：

Year:  1994        PMID： 7815097     DOI： 10.1007/bf00125380

Source DB:  PubMed          Journal:  J Comput Aided Mol Des        ISSN： 0920-654X            Impact factor:   3.686


  6 in total

1.  An automated PLS search for biologically relevant QSAR descriptors.

Authors:  Marius Olah; Cristian Bologa; Tudor I Oprea
Journal:  J Comput Aided Mol Des       Date:  2004 Jul-Sep       Impact factor: 3.686

2.  Descriptor collision and confusion: toward the design of descriptors to mask chemical structures.

Authors:  Cristian Bologa; Tharun Kumar Allu; Marius Olah; Michael A Kappler; Tudor I Oprea
Journal:  J Comput Aided Mol Des       Date:  2005-12-02       Impact factor: 3.686

3.  Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data.

Authors:  Claire L Gavaghan; Catrin Hasselgren Arnby; Niklas Blomberg; Gert Strandlund; Scott Boyer
Journal:  J Comput Aided Mol Des       Date:  2007-03-24       Impact factor: 3.686

Review 4.  Computational methods in drug discovery.

Authors:  Gregory Sliwoski; Sandeepkumar Kothiwale; Jens Meiler; Edward W Lowe
Journal:  Pharmacol Rev       Date:  2013-12-31       Impact factor: 25.468

5.  A genetic algorithm for the automated generation of molecules within constraints.

Authors:  R C Glen; A W Payne
Journal:  J Comput Aided Mol Des       Date:  1995-04       Impact factor: 3.686

6.  Levels and concentration ratios of polychlorinated biphenyls and polybrominated diphenyl ethers in serum and breast milk in Japanese mothers.

Authors:  Kayoko Inoue; Kouji Harada; Katsunobu Takenaka; Shigeki Uehara; Makoto Kono; Takashi Shimizu; Takumi Takasuga; Kurunthachalam Senthilkumar; Fumiyoshi Yamashita; Akio Koizumi
Journal:  Environ Health Perspect       Date:  2006-08       Impact factor: 9.031
  6 in total

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