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Cited by 507

The DOI matches its Crossref record; 34 of the 34 references it cites were found in a registry or an index.

Newton‐X: a surface‐hopping program for nonadiabatic molecular dynamics

Open access
Barbatti, Mario, Ruckenbauer, Matthias, Plasser, Felix, Pittner, Jiri, Granucci, Giovanni, Persico, Maurizio, Lischka, Hans·2014·WIREs Computational Molecular Science
DOI 10.1002/wcms.1158
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Abstract

The N ewton‐X program is a general‐purpose program package for excited‐state molecular dynamics, including nonadiabatic methods. Its modular design allows N ewton‐X to be easily linked to any quantum‐chemistry package that can provide excited‐state energy gradients. At the current version, N ewton‐X can perform nonadiabatic dynamics using C olumbus, T urbomole, G aussian, and G amess program packages with multireference configuration interaction, multiconfigurational self‐consistent field, time‐dependent density functional theory, and other methods. Nonadiabatic dynamics simulations with a hybrid combination of methods, such as Quantum‐Mechanics/Molecular‐Mechanics, are also possible. Moreover, N ewton‐X can be used for the simulation of absorption and emission spectra. The code is distributed free of charge for noncommercial and nonprofit uses at www.newtonx.org. WIREs Comput Mol Sci 2014, 4:26–33. doi: 10.1002/wcms.1158 This article is categorized under: Software > Quantum Chemistry Software > Simulation Methods

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Metadata

Authors
Barbatti, M., Ruckenbauer, M., Plasser, F., Pittner, J., Granucci, G., Persico, M., & Lischka, H.
Venue
WIREs Computational Molecular Science
Publisher
Wiley
Published
2013-06-13
Volume
4
Issue
1
Pages
26-33
ISSN
  • 1759-0876 (ISSN-L)
  • 1759-0884
DOI
10.1002/wcms.1158
OpenAlex
W1506967528
Cited by
507
References
34
FWCI
10.28
Type
journal article
Language
en
Open access
bronze

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