A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape. - J. Andrew Grant; M. A. Gallardo; Barry T. Pickup (J. Comput. Chem., 1996)

A smooth permittivity function for Poisson-Boltzmann solvation methods. - J. Andrew Grant; Barry T. Pickup; Anthony Nicholls (J. Comput. Chem., 2001)

Small Molecule Shape-Fingerprints. - James A. Haigh; Barry T. Pickup; J. Andrew Grant; Anthony Nicholls (J. Chem. Inf. Model., 2005)

Lingos, Finite State Machines, and Fast Similarity Searching. - J. Andrew Grant; James A. Haigh; Barry T. Pickup; Anthony Nicholls; Roger A. Sayle (J. Chem. Inf. Model., 2006)

Interlacing-extremal graphs. - Irene Sciriha; Mark Debono; Marta Borg; Patrick W. Fowler; Barry T. Pickup (Ars Math. Contemp., 2013)

Spectra and structural polynomials of graphs of relevance to the theory of molecular conduction. - Patrick W. Fowler; Barry T. Pickup; Irene Sciriha; Martha Borg (Ars Math. Contemp., 2017)