How To Reference


Quantemol-N Calculations:

Please write in your text that “the R-Matrix method implemented in UKRMol [2,3,4] was accessed via Quantemol-N interface”[1]

And cite:

  1. Tennyson, J., Brown, D. B., Munro, J. J., Rozum, I., Varambhia, H. N., & Vinci, N. (2007). Quantemol-N: an expert system for performing electron molecule collision calculations using the R-matrix method. Journal of Physics: Conference Series, 86, 12001. https://doi.org/10.1088/1742-6596/86/1/012001
  2. Carr, J. M., Galiatsatos, P. G., Gorfinkiel, J. D., Harvey, A. G., Lysaght, M. A., Madden, D., … Varambhia, H. N. (2012). UKRmol: a low-energy electron- and positron-molecule scattering suite. The European Physical Journal D, 66(3). https://doi.org/10.1140/epjd/e2011-20653-6
  3. Tennyson, J. (2010). Electron–molecule collision calculations using the R-matrix method. Physics Reports, 491(2–3), 29–76. https://doi.org/10.1016/j.physrep.2010.02.001
  4. Tennyson, J., & Noble, C. J. (1984). RESON – A program for the detection and fitting of Breit-Wigner resonances. Computer Physics Communications, 33(4), 421–424. https://doi.org/10.1016/0010-4655(84)90147-4

When calculating electron attachment:

  1. Munro, J. J., Harrison, S., Fujimoto, M. M., & Tennyson, J. (2012). A dissociative electron attachment cross-section estimator. Journal of Physics: Conference Series, 388(1), 12013. https://doi.org/10.1088/1742-6596/388/1/012013

When calculating photoionisation:

  1. Harvey, A. G., Brambila, D. S., Morales, F., & Smirnova, O. (2013). CDENPROP: Transition matrix elements involving continuum states. arXiv:1401.0229
  2. Harvey, A. G., Brambila, D. S., Morales, F., & Smirnova, O. (2014). An R-matrix approach to electron-photon – molecule collisions: photoelectron angular distributions from aligned molecules. Journal of Physics B: Atomic, Molecular and Optical Physics, 47(21), 215005. https://doi.org/10.1088/0953-4075/47/21/215005
  3. Brigg, W. J., Harvey, A. G., Dzarasova, A., Mohr, S., Brambila, D. S., Morales, F., … Tennyson, J. (2015). Calculated photoionization cross sections using Quantemol-N. Japanese Journal of Applied Physics, 54(6S2), 06GA02. https://doi.org/10.7567/jjap.54.06ga02

When calculating Binary Encounter Bethe (BEB) model:

  1. Kim, Y.-K., & Rudd, M. E. (1994). Binary-encounter-dipole model for electron-impact ionization. Physical Review A, 50(5), 3954–3967. https://doi.org/10.1103/physreva.50.3954

When calculating BE-f Scaling:

  1. Kim, Y.-K. (2001). Scaling of plane-wave Born cross sections for electron-impact excitation of neutral atoms. Physical Review A, 64(3). https://doi.org/10.1103/physreva.64.032713

Quantemol-EC Calculations:

When referencing your QEC calculations, please write a sentence along these lines:

“The R-Matrix method implemented in UKRMol+ (release versions X.X for UKRmol-in and  X.X for UKRmol-out) was accessed via Quantemol-EC interface [1,2,3,4]”  

Check the current UKRmol+ release version provided with QEC  in the release notes in the program.

And cite: 

  1. Cooper, B., Tudorovskaya, M., Mohr, S., O’Hare, A., Hanicinec, M., Dzarasova, A., … Tennyson, J. (2019). Quantemol Electron Collisions (QEC): An Enhanced Expert System for Performing Electron Molecule Collision Calculations Using the R-matrix Method. MDPI AG. https://doi.org/10.20944/preprints201907.0126.v1
  2. Benda, J., Masin, Z., Gorfinkiel, J. D., Harvey, A. J.,  & Tennyson, J., UKRmol+: A suite for modelling of electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method, Computer Physics Communications. arxiv.org/abs/1908.03018
  3. Werner, H.-J., Knowles, P. J., Knizia, G., Manby, F. R., & Schütz, M. (2011). Molpro: a general-purpose quantum chemistry program package. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2(2), 242–253. https://doi.org/10.1002/wcms.82
  4. Tennyson, J. (2010). Electron–molecule collision calculations using the R-matrix method. Physics Reports, 491(2–3), 29–76. https://doi.org/10.1016/j.physrep.2010.02.001

When presenting resonance fits:  

  1. Tennyson, J., & Noble, C. J. (1984). RESON – A program for the detection and fitting of Breit-Wigner resonances. Computer Physics Communications, 33(4), 421–424. https://doi.org/10.1016/0010-4655(84)90147-4

When calculating electron attachment:

  1. Munro, J. J., Harrison, S., Fujimoto, M. M., & Tennyson, J. (2012). A dissociative electron attachment cross-section estimator. Journal of Physics: Conference Series, 388(1), 12013. https://doi.org/10.1088/1742-6596/388/1/012013

When calculating Binary Encounter Bethe (BEB) model:

  1. Kim, Y.-K., & Rudd, M. E. (1994). Binary-encounter-dipole model for electron-impact ionization. Physical Review A, 50(5), 3954–3967. https://doi.org/10.1103/physreva.50.3954

When calculating BE-f Scaling:

  1. Kim, Y.-K. (2001). Scaling of plane-wave Born cross sections for electron-impact excitation of neutral atoms. Physical Review A, 64(3). https://doi.org/10.1103/physreva.64.032713

Quantemol-VT Calculations:

Please write in your text that the HPEM  was accessed via Quantemol-VT interface. To reference HPEM generally, please use the publication below. Furthermore, please cite two recent publications by Mark Kushner related to the discussed simulations. An overview of Mark Kushner’s publications can be found at http://uigelz.eecs.umich.edu/publications.html. If you need help, identifying suitable publications, please contact us on support@quantemol.com.

  1. Kushner, M. J. (2009). Hybrid modelling of low-temperature plasmas for fundamental investigations and equipment design. Journal of Physics D: Applied Physics, 42(19), 194013. https://doi.org/10.1088/0022-3727/42/19/194013

Quantemol-DB data:

Please write in your text that the data was accessed via Quantemol-DB website [1] and cite original data sources you have used. If you have trouble finding them contact us on support@quantemol.com

And cite: 
1. Tennyson, J., Rahimi, S., Hill, C., Tse, L., Vibhakar, A., Akello-Egwel, D., … Yoon, J.-S. (2017). QDB: a new database of plasma chemistries and reactions. Plasma Sources Science and Technology, 26(5), 55014. https://doi.org/10.1088/1361-6595/aa6669

2. (VERY IMPORTANT) Original sources of data you have used.