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 accessAbstract
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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Cites
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Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
Crespo-Otero, R., & Barbatti, M. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00577 · Cited by 733
Self-citationMultireference Electron Correlation Methods: Journeys along Potential Energy Surfaces
Park, J. W., Al-Saadon, R., MacLeod, M. K., Shiozaki, T., & Vlaisavljevich, B. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00496 · Cited by 155
Marchetti, B., & Karsili, T. N. V. (2016) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp06767g · Cited by 48
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
- OpenAlex
- W1506967528
- Cited by
- 507
- References
- 34
- FWCI
- 10.28
- Type
- journal article
- Language
- en
- Open access
- bronze
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