Required Citations

When you publish results in the scientific literature that were obtained with programs of the ADF package, you are required to include references to the program package with the appropriate release number, and a few key publications.

In addition to the general references, see the Required citations in the ADF manual, references to special features are mandatory, in case you have used them.

QM/MM: Quantum mechanical and Molecular Mechanics model

Lead

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)

Suggested

T. K. Woo, S. Patchkovskii, and T. Ziegler, Atomic Scale Modeling of Polymerization Catalysts, Computing in Science Engineering, 2, 28-37 (2000)

For AddRemove model

M. Swart, AddRemove: A new link model for use in QM/MM studies, International Journal of Quantum Chemistry 91, 177 (2003)

External programs and Libraries

Click here for the list of programs and/or libraries used in the ADF package. On some platforms optimized libraries have been used and/or vendor specific MPI implementations.