How to Cite ChemCompute:

GAMESS

  1. Chem Compute Science Gateway (chemcompute.org)

    Perri, M. J. and S. H. Weber (2014). "Web-Based Job Submission Interface for the GAMESS Computational Chemistry Program." Journal of Chemical Education 91(12): 2206-2208. (doi:10.1021/ed5004228).

  2. GAMESS: The General Atomic and Molecular Electronic Structure System (msg.chem.iastate.edu)

    Barca, G. M. J., et al. (2020). "Recent developments in the general atomic and molecular electronic structure system." The Journal of Chemical Physics 152(15): 154102. (doi: 10.1063/5.0005188).

  3. JSmol: An open-source Javascript viewer for chemical structures in 3D (jmol.org)

    Hanson, R. M., et al. (2013). "JSmol and the Next-Generation Web-Based Representation of 3D Molecular Structure as Applied to Proteopedia." Israel Journal of Chemistry 53(3-4): 207-216. (doi:10.1002/ijch.201300024).

  4. Acknowledge:

    This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1548562.

Using Psi4 and/or a Jupyter Notebook

  1. Chem Compute Science Gateway (chemcompute.org)

    Perri, M. J. and S. H. Weber (2014). "Web-Based Job Submission Interface for the GAMESS Computational Chemistry Program." Journal of Chemical Education 91(12): 2206-2208. (doi:10.1021/ed5004228).

  2. Psi4 (psicode.org)

    “Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability”, R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput., 13(7) 3185–3197 (2017). (doi: 10.1021/acs.jctc.7b00174).

  3. Jupyter Notebooks (jupyter.org)

    Kluyver, Thomas, Ragan-Kelley, Benjamin, Pérez, Fernando, Granger, Brian, Bussonnier, Matthias, Frederic, Jonathan, Kelley, Kyle, Hamrick, Jessica, Grout, Jason, Corlay, Sylvain, Ivanov, Paul, Avila, Damián, Abdalla, Safia, Willing, Carol and Jupyter development team, (2016) Jupyter Notebooks – a publishing format for reproducible computational workflows. Loizides, Fernando and Scmidt, Birgit (eds.). In Positioning and Power in Academic Publishing: Players, Agents and Agendas. Netherlands: IOS Press. pp. 87-90. (doi: 10.3233/978-1-61499-649-1-87).

  4. Acknowledge:

    This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1548562.

NAMD

  1. Chem Compute Science Gateway (chemcompute.org)

    Perri, M. J. and S. H. Weber (2014). "Web-Based Job Submission Interface for the GAMESS Computational Chemistry Program." Journal of Chemical Education 91(12): 2206-2208. (doi:10.1021/ed5004228).

  2. NAMD: Scalable Molecular Dynamics (ks.uiuc.edu)

    Phillips, J. C., et al. (2005). "Scalable molecular dynamics with NAMD." Journal of Computational Chemistry 26(16): 1781-1802. (doi: 10.1002/jcc.20289).

  3. Acknowledge:

    This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1548562.

TINKER

  1. Chem Compute Science Gateway (chemcompute.org)

    Perri, M. J. and S. H. Weber (2014). "Web-Based Job Submission Interface for the GAMESS Computational Chemistry Program." Journal of Chemical Education 91(12): 2206-2208. (doi:10.1021/ed5004228).

  2. TINKER - Software tools for Molecular Design (dasher.wustl.edu)

    Rackers, J. A., et al. (2018). "Tinker 8: Software Tools for Molecular Design." Journal of Chemical Theory and Computation 14(10): 5273-5289. (doi: 10.1021/acs.jctc.8b00529).

  3. Acknowledge:

    This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1548562.