1. T.K. Woo, L. Cavallo and T. Ziegler, Implementation of the IMOMM methodology for performing combined QM/MM molecular dynamics simulations and frequency calculations. Theoretical Chemistry Accounts 100, 307 (1998)
2. F. Maseras and K. Morokuma, IMOMM: A new integrated ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states. Journal of Computational Chemistry 16, 1170 (1995)
3. M. Swart, AddRemove: A new link model for use in QM/MM studies. International Journal of Quantum Chemistry 91, 177 (2003)
4. W.D. Cornell, P. Cieplak, C.I. Bayly, I.R. Gould, K.M. Merz, D.M. Ferguson, D.C. Spellmeyer, T. Fox, J.W. Caldwell and P.A. Kollman, A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules. Journal of the American Chemical Society 117, 5179 (1995)
5. M. Clark, R.D. Cramer III and N. Van Opdenbosch, Validation of the general purpose tripos 5.2 force field. Journal of Computational Chemistry 10, 982 (1989)
6. U.C. Singh and P.A. Kollman, A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl- exchange reaction and gas phase protonation of polyethers. Journal of Computational Chemistry 7, 718 (1986)
7. M. Swart, P.Th. van Duijnen and J.G. Snijders, A charge analysis derived from an atomic multipole expansion. Journal of Computational Chemistry 22, 79 (2001)
Appendix A. List of Publications Using ADF QM/MM




