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.

General References

For calculations with the COSMO-RS program, version 2023.1:

1. C.C. Pye, T. Ziegler, E. van Lenthe, J.N. Louwen, An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package. Part II. COSMO for real solvents, Can. J. Chem. 87, 790 (2009)

2. AMS 2023.1 COSMO-RS, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, Optionally, you may add the following list of authors and contributors: J.N. Louwen, C.C. Pye, E. van Lenthe, N.D. Austin, E.S. McGarrity, R. Xiong, S.I. Sandler, R.I. Burnett

If you use COSMO-SAC 2013-ADF you must also add

3. R. Xiong, S.I. Sandler, R.I. Burnett, An improvement to COSMO-SAC for predicting thermodynamic properties, Ind. Eng. Chem. Res. 53, 8265 (2014)

Solvent Optimizations

For solvent optimizations:

N.D. Austin, N.V. Sahinidis, D.W. Trahan, COSMO-based computer-aided molecular/mixture design: A focus on reaction solvents, AIChE Journal 64, 104 (2018)

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.