Photo-induced reactions from efficient molecular dynamics with electronic transitions using the FIREBALL local-orbital density functional theory formalism

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F15%3A00448969" target="_blank" >RIV/68378271:_____/15:00448969 - isvavai.cz</a>
Alternative codes found
RIV/68407700:21340/15:00369805
Result on the web
<a href="http://dx.doi.org/10.1088/0953-8984/27/17/175002" target="_blank" >http://dx.doi.org/10.1088/0953-8984/27/17/175002</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1088/0953-8984/27/17/175002" target="_blank" >10.1088/0953-8984/27/17/175002</a>

Result language
angličtina
Original language name
Photo-induced reactions from efficient molecular dynamics with electronic transitions using the FIREBALL local-orbital density functional theory formalism
Original language description
Here, we present a detailed description of our implementation of a molecular dynamics with electronic transitions algorithm within the local-orbital density functional theory code FIREBALL, suitable for the computational study of these problems. As an example of the application of this approach, we also report results on the [2 + 2] cycloaddition of ethylene with maleic anhydride and on the [2 + 2] photo-induced polymerization reaction of two C60 molecules.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Project
<a href="/en/project/GA14-02079S" target="_blank" >GA14-02079S: Control of single electron charge states in molecules on surfaces</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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