2006 |
3 | EE | Jonathan P. McNamara,
Mahesh Sundararajan,
Ian H. Hillier,
Jun Ge,
Andrew Campbell,
Claudio Morgado:
Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules?
Journal of Computational Chemistry 27(12): 1307-1323 (2006) |
2000 |
2 | EE | Richard J. Hall,
Sally A. Hindle,
Neil A. Burton,
Ian H. Hillier:
Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interface region and geometry optimization with an application to chorismate mutase.
Journal of Computational Chemistry 21(16): 1433-1441 (2000) |
1997 |
1 | EE | Stephen P. Greatbanks,
Ian H. Hillier,
Paul Sherwood:
Comparison of embedded cluster models to study zeolite catalysis: Proton transfer reactions in acidic chabazite.
Journal of Computational Chemistry 18(4): 562-568 (1997) |