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Physical Chemistry Chemical Physics : PCCP|May 17, 2011
pKa prediction from an ab initio bond length: part 2--phenolsA P Harding, 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 PopelierJournal of Chemical Information and Modeling|July 28, 2009
pK(a) prediction from "Quantum Chemical Topology" descriptorsA P Harding, D C Wedge, 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.Journal of Computational Chemistry|May 18, 2007
Visualization and integration of quantum topological atoms by spatial discretization into finite elementsM Rafat, P L A PopelierThe Journal of Physical Chemistry. A|February 7, 2007
The effects of hydrogen-bonding environment on the polarization and electronic properties of water moleculesM Devereux, P L A PopelierThe Journal of Chemical Physics|April 22, 2006
A convergent multipole expansion for 1,3 and 1,4 Coulomb interactionsM Rafat, P L A PopelierThe Journal of Chemical Physics|December 15, 2005
The electrostatic potential generated by topological atoms. II. Inverse multipole momentsM Rafat, P L A PopelierJournal of Computational Chemistry|November 17, 2006
Atom-atom partitioning of total (super)molecular energy: the hidden terms of classical force fieldsM Rafat, P L A PopelierEuropean Journal of Medicinal Chemistry|May 16, 2006
QSAR models based on quantum topological molecular similarityP L A Popelier, P J SmithPageof 2