The implementation of ab initio quantum chemistry calculations on transputers. - Matthew D. Cooper; Ian H. Hillier (J. Comput. Aided Mol. Des., 1991)

Comparison of embedded cluster models to study zeolite catalysis: Proton transfer reactions in acidic chabazite. - Stephen P. Greatbanks; Ian H. Hillier; Paul Sherwood (J. Comput. Chem., 1997)

Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interface region and geometry optimization with an application to chorismate mutase. - Richard J. Hall; Sally A. Hindle; Neil A. Burton; Ian H. Hillier (J. Comput. Chem., 2000)

Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules? - Jonathan P. McNamara; Mahesh Sundararajan; Ian H. Hillier; Jun Ge; Andrew Campbell; Claudio Morgado (J. Comput. Chem., 2006)

Assessment of QM/MM Scoring Functions for Molecular Docking to HIV-1 Protease. - Pedro Fong; Jonathan P. McNamara; Ian H. Hillier; Richard A. Bryce (J. Chem. Inf. Model., 2009)

Binding of Pollutant Aromatics on Carbon Nanotubes and Graphite. - Anitha Ramraj; Ian H. Hillier (J. Chem. Inf. Model., 2010)

Accurate Prediction of Adsorption Energies on Graphene, Using a Dispersion-Corrected Semiempirical Method Including Solvation. - Mark A. Vincent; Ian H. Hillier (J. Chem. Inf. Model., 2014)