Documentation & Tutorial



How to cite Newton-X

If you publish any results using Newton-X, please cite:

  • M. Barbatti, M. Ruckenbauer, F. Plasser, J. Pittner, G. Granucci, M. Persico, and H. Lischka, NEWTON-X: a surface-hopping program for nonadiabatic molecular dynamics; WIREs: Comp. Mol. Sci., 4, 26 (2014).
    doi: 10.1002/wcms.1158
  • M. Barbatti, G. Granucci, M. Ruckenbauer, F. Plasser, R. Crespo-Otero, J. Pittner, M. Persico, H. Lischka, NEWTON-X: A package for Newtonian Dynamics Close to the Crossing Seam (v. 2.2). Available via the Internet at, 2018.

References to specific methods, algorithms, and third-party programs used in Newton-X are given in Chapter 7 of the Documentation.

References and Examples

The NEWTON-X program

  • M. Barbatti, M. Ruckenbauer, F. Plasser, J. Pittner, G. Granucci, M. Persico, H. Lischka, WIREs: Comp. Mol. Sci. 4, 26 (2014).
    doi: 10.1002/wcms.1158
  • M. Barbatti, G. Granucci, M. Persico, M. Ruckenbauer, M. Vazdar, M. Eckert-Maksic and H. Lischka, J.Photochem. Photobio. A 190, 288 (2007).
    doi: 10.1016/j.jphotochem.2006.12.008

Spectrum simulations

QM/MM surface hopping simulations

  • M. Ruckenbauer, M. Barbatti, T. Muller, and H. Lischka, J. Phys. Chem. A 114, 6757 (2010).
    doi: 10.1021/jp103101t

Surface hopping with wavefunction overlap method

Review of applications

  • M. Barbatti, M. Ruckenbauer, J. J. Szymczak, A. J. A. Aquino, and H. Lischka, PCCP 10, 482 (2008).
    doi: 10.1039/b709315m

Review of methods

  • R. Crespo-Otero and M. Barbatti, Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics, Chem. Rev. 118, 7026 (2018).
    doi: 10.1021/acs.chemrev.7b00577
  • M. Barbatti, WIREs: Comp. Mol. Sci. 1, 620 (2011).
    doi: 10.1002/wcms.64


Extensive documentation, tutorials, and a discussion forum are available to guide and help the users. Besides that, a series of workshops discussing theory and the practical usage of the program has been organized in the last years. If you are interested in organizing such a workshop in your institution, you may contact one of the developers.

Next workshop

Dr. Nawee Kungwan is organizing an NX workshop in Chiang Mai, Thailand, on October 28-29, 2020. You may contact him for more information.

Previous workshops

  • D. Fazzi and M. Barbatti, “Nonadiabatic phenomena and excited-state dynamics”, February, 9-12, 2014, Jeddah, Saudi Arabia.
  • M. Barbatti, “Ultrafast Photoinduced Processes in Molecules”, November 18-22, 2013, Sao Carlos, Brazil.
  • M. Barbatti, “Introduction to photoinduced phenomena in molecules”, The 8th Thai Summer School of Computational Chemistry, September 24-26, 2011, Chiang Mai, Thailand.
  • M. Barbatti, “Ultrafast processes in organic and metalorganic compounds”, Seminars of Advanced Studies on Molecular Design and Bioinformatics, July 10-12, 2011, Havana, Cuba.
  • M. Barbatti, “Femtochemistry: a theoretical overview”, March 21-25, 2011, Sao Carlos, Brazil.
  • M. Barbatti, “Femtochemistry: A theoretical overview”, May 18-22, 2009, Rio de Janeiro, Brazil.
  • M. Barbatti, H. Lishcka, M. Persico, and J. Tully, “Mixed Quantum-Classical Dynamics: Foundations and Application to Photobiological Questions”, July 7-12, 2008, Vienna, Austria.
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