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pro vyhledávání: '"Jonathan, Campeggio"'
Autor:
Jonathan Campeggio, Victor Volkov, Massimo Innocenti, Walter Giurlani, Claudio Fontanesi, Mirco Zerbetto, Marco Pagliai, Alessandro Lavacchi, Riccardo Chelli
Publikováno v:
PCCP. Physical chemistry chemical physics
24 (2022): 12569–12579. doi:10.1039/d2cp00909a
info:cnr-pdr/source/autori:Campeggio J.; Volkov V.; Innocenti M.; Giurlani W.; Fontanesi C.; Zerbetto M.; Pagliai M.; Lavacchi A.; Chelli R./titolo:Ethanol electro-oxidation reaction on the Pd(111) surface in alkaline media: insights from quantum and molecular mechanics/doi:10.1039%2Fd2cp00909a/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2022/pagina_da:12569/pagina_a:12579/intervallo_pagine:12569–12579/volume:24
24 (2022): 12569–12579. doi:10.1039/d2cp00909a
info:cnr-pdr/source/autori:Campeggio J.; Volkov V.; Innocenti M.; Giurlani W.; Fontanesi C.; Zerbetto M.; Pagliai M.; Lavacchi A.; Chelli R./titolo:Ethanol electro-oxidation reaction on the Pd(111) surface in alkaline media: insights from quantum and molecular mechanics/doi:10.1039%2Fd2cp00909a/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2022/pagina_da:12569/pagina_a:12579/intervallo_pagine:12569–12579/volume:24
The ethanol electro-oxidation catalyzed by Pd in an alkaline environment involves several intermediate reaction steps promoted by the hydroxyl radical, OH. In this work, we report on the dynamical paths of the first step of this oxidation reaction, n
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fde318392e0a4610493af4eff04c3e1b
https://hdl.handle.net/11380/1280900
https://hdl.handle.net/11380/1280900
Publikováno v:
Physical chemistry chemical physics : PCCP. 22(6)
We propose an approach to the evaluation of kinetic rates of elementary chemical reactions within Kramers' theory based on the definition of the reaction coordinate as a linear combination of natural, pseudo Z-matrix, internal coordinates of the syst
We propose an approach to the evaluation of kinetic rates of elementary chemical reactions within Kramers' theory based on the definition of the reaction coordinate as a linear combination of natural, pseudo Z-matrix, internal coordinates of the syst
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::720298f8cbcc2a5efa7d6e796e7692b5
http://hdl.handle.net/11577/3326780
http://hdl.handle.net/11577/3326780
Publikováno v:
Journal of computational chemistry. 40(4)
We report on an extended hydrodynamic modeling of the friction tensorial properties of flexible molecules including all types of natural, Z-Matrix like, internal coordinates. We implement the new methodology by extending and updating the software DiT