3. How to cite TAMkinΒΆ

If you use TAMkin for your research or for the preparation of publications, please cite the following paper: Ghysels, A.; Verstraelen, T.; Hemelsoet, K.; Waroquier, M.; Van Speybroeck, V. J. Chem. Inf. Model. 2010, 50, 1736-1750. (http://dx.doi.org/10.1021/ci100099g).

For Bibtex users:

@article{TAMkin,
    author = {Ghysels, An and Verstraelen, Toon and Hemelsoet, Karen and Waroquier, Michel and Van Speybroeck, Veronique},
    day = {26},
    doi = {10.1021/ci100099g},
    journal = {J. Chem. Inf. Model.},
    month = aug,
    number = {9},
    pages = {1736--1750},
    title = {{TAMkin}: A Versatile Package for Vibrational Analysis and Chemical Kinetics},
    url = {http://dx.doi.org/10.1021/ci100099g},
    volume = {50},
    year = {2010}
}

For Endnote users (RIS format):

TY  - JOUR
TI  - TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics
JF  - J. Chem. Inf. Model.
VL  - 50
IS  - 9
SP  - 1736
EP  - 1750
PB  - American Chemical Society
AU  - Ghysels, An
AU  - Verstraelen, Toon
AU  - Hemelsoet, Karen
AU  - Waroquier, Michel
AU  - Van Speybroeck, Veronique
PY  - 2010/08/26/
UR  - http://dx.doi.org/10.1021/ci100099g

In addition the the above paper, several other papers were published about the new normal mode analysis methods in TAMkin. If any of these methods are used, please cite the approriate papers:

  • “Vibrational Modes in partially optimized molecular systems.”, An Ghysels, Dimitri Van Neck, Veronique Van Speybroeck, Toon Verstraelen and Michel Waroquier, J. Chem. Phys., Vol. 126 (22): Art. No. 224102, 2007 10.1063/1.2737444
  • “Cartesian formulation of the Mobile Block Hesian Approach to vibrational analysis in partially optimized systems”, An Ghysels, Dimitri Van Neck and Michel Waroquier, J. Chem. Phys., Vol. 127 (16), Art. No. 164108, 2007 10.1063/1.2789429
  • “Calculating reaction rates with partial Hessians: validation of the MBH approach”, An Ghysels, Veronique Van Speybroeck, Toon Verstraelen, Dimitri Van Neck and Michel Waroquier, J. Chem. Theory Comput., Vol. 4 (4), 614-625, 2008 10.1021/ct7002836
  • “Mobile Block Hessian approach with linked blocks: an efficient approach for the calculation of frequencies in macromolecules”, An Ghysels, Veronique Van Speybroeck, Ewald Pauwels, Dimitri Van Neck, Bernard R. Brooks and Michel Waroquier, J. Chem. Theory Comput., Vol. 5 (5), 1203-1215, 2009 10.1021/ct800489r
  • “Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach”, An Ghysels, Dimitri Van Neck, Bernard R. Brooks, Veronique Van Speybroeck and Michel Waroquier, J. Chem. Phys., Vol. 130 (18), Art. No. 084107, 2009 10.1063/1.3071261