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The Journal of Organic Chemistry|January 17, 2004
Estimation of pKa using quantum topological molecular similarity descriptors: application to carboxylic acids, anilines and phenolsU A Chaudry, P L A PopelierJournal of Computer-Aided Molecular Design|August 4, 2004
Quantitative structure-activity relationships from optimised ab initio bond lengths: steroid binding affinity and antibacterial activity of nitrofuran derivativesP J Smith, P L A PopelierPhysical Chemistry Chemical Physics : PCCP|May 17, 2011
pKa prediction from an ab initio bond length: part 3--benzoic acids and anilinesA P Harding, P L A PopelierOrganic & Biomolecular Chemistry|September 1, 2005
Quantum chemical topology (QCT) descriptors as substitutes for appropriate Hammett constantsP J Smith, P L A PopelierJournal of Computer-Aided Molecular Design|May 4, 2005
Quantitative structure-activity relationships of mutagenic activity from quantum topological descriptors: triazenes and halogenated hydroxyfuranones (mutagen-X) derivativesP L A Popelier, P J Smith, U A ChaudryJournal of Chemical Information and Modeling|July 28, 2009
pK(a) prediction from "Quantum Chemical Topology" descriptorsA P Harding, D C Wedge, P L A PopelierThe Journal of Chemical Physics|July 23, 2004
Distributed polarizability analysis for para-nitroaniline and meta-nitroaniline: functional group and charge-transfer contributionsM in het Panhuis, R W Munn, P L A PopelierSAR and QSAR in Environmental Research|April 8, 2010
QSAR with quantum topological molecular similarity indices: toxicity of aromatic aldehydes to Tetrahymena pyriformisS Kar, A P Harding, K Roy, et al.Bioorganic & Medicinal Chemistry Letters|December 13, 2005
The cytotoxicity of ortho alkyl substituted 4-X-phenols: a QSAR based on theoretical bond lengths and electron densitiesR J Loader, N Singh, P J O'malley, et al.The Journal of Chemical Physics|May 27, 2010
Convergence of the multipole expansion for 1,2 Coulomb interactions: The modified multipole shifting algorithmC J F Solano, A Martín Pendás, E Francisco, et al.Pageof 4