About Newton-X


NX is a general-purpose program package for simulating the dynamics of electronically excited molecules and molecular assemblies.

It is a platform for performing all steps of the simulation, from the generation of the initial conditions to the statistical analysis of the results.

The dynamics simulations are based on Mixed quantum-classical methods, which allow including nonadiabatic effects and treating the nuclei in full dimensionality.

The main method implemented in NX is the Trajectory surface hopping.

Newton-X works interfaced with other quantum-chemistry programs. It also contains a collection of built-in analytical Hamiltonians.


NX is distributed free of charge for non-commercial non-profit use. Users may modify the code for their own purposes. Re-distribution of the program is forbidden.

Featured work

Nonadiabatic dynamics of the photoexcited benzene dimer

Bezene excimers are formed within 1 ps and die after 0.3 ps.

T. M. Cardozo, A. P. Galliez, I. Borges Jr., F. Plasser, A. J. A. Aquino, M. Barbatti, and H. Lischka, Dynamics of Benzene Excimer Formation from the Parallel-Displaced Dimer, Phys. Chem. Chem. Phys. 21, 13916 (2019).
doi: 10.1039/c8cp06354k

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