Zobrazeno 1 - 10
of 64
pro vyhledávání: '"Mario Cacciatore"'
Publikováno v:
Chemical Physics Letters. 775:138680
The collision dynamics and the most relevant properties of transient collision complexes formed in binary N2 -N2 collisions have been investigated. The semiclassical method we have applied allows us to highlight the features of quasi-bound complexes,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::57ecc1b6d888431291a7c3e1df5d0aed
https://doi.org/10.1016/j.cplett.2021.138680
https://doi.org/10.1016/j.cplett.2021.138680
Autor:
Mario Cacciatore, Ernesto Garcia, Fernando Pirani, A. Kurnosov, Massimiliano Bartolomei, Antonio Laganà
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
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12 págs.; 8 figs.; 1 app. This article is part of the Piergiorgio Casavecchia and Antonio Lagana Festschrift special issue.
Prompted by a comparison of measured and computed rate coefficients of Vibration-to-Vibration and Vibration-to-Translati
Prompted by a comparison of measured and computed rate coefficients of Vibration-to-Vibration and Vibration-to-Translati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b43ff003f00901706a694896d443534
https://doi.org/10.1021/acs.jpca.6b00962
https://doi.org/10.1021/acs.jpca.6b00962
Publikováno v:
The Journal of Physical Chemistry A
We report in this paper an investigation on energy transfer processes from vibration to vibration and/or translation in thermal and subthermal regimes for the O2 + N2 system performed using quantum–classical calculations on different empirical, sem
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::70b253c1e92d1a85884d45148d143d45
Autor:
Massimiliano Bartolomei, Fernando Pirani, Ernesto Garcia, Antonio Laganà, Mario Cacciatore, Alexander Kurnosov
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
Journal of computational chemistry 35 (2014): 722–736. doi:10.1002/jcc.23545
info:cnr-pdr/source/autori:Kurnosov, Alexander; Cacciatore, Mario; Lagana, Antonio; Pirani, Fernando; Bartolomei, Massimiliano; Garcia, Ernesto/titolo:The Effect of the Intermolecular Potential Formulation on the State-Selected Energy Exchange Rate Coefficients in N-2-N-2 Collisions/doi:10.1002%2Fjcc.23545/rivista:Journal of computational chemistry/anno:2014/pagina_da:722/pagina_a:736/intervallo_pagine:722–736/volume:35
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Journal of computational chemistry 35 (2014): 722–736. doi:10.1002/jcc.23545
info:cnr-pdr/source/autori:Kurnosov, Alexander; Cacciatore, Mario; Lagana, Antonio; Pirani, Fernando; Bartolomei, Massimiliano; Garcia, Ernesto/titolo:The Effect of the Intermolecular Potential Formulation on the State-Selected Energy Exchange Rate Coefficients in N-2-N-2 Collisions/doi:10.1002%2Fjcc.23545/rivista:Journal of computational chemistry/anno:2014/pagina_da:722/pagina_a:736/intervallo_pagine:722–736/volume:35
15 pags.; 12 figs.; 2 tabs.
The rate coefficients for N2-N2 collision-induced vibrational energy exchange (important for the enhancement of several modern innovative technologies) have been computed over a wide range of temperature. Potential en
The rate coefficients for N2-N2 collision-induced vibrational energy exchange (important for the enhancement of several modern innovative technologies) have been computed over a wide range of temperature. Potential en
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::19baab36ff506c4ef74a36007a51e4dd
https://doi.org/10.1002/jcc.23545
https://doi.org/10.1002/jcc.23545
Autor:
J. M. Wadehra, Roberto Celiberto, Andrea Lombardi, Mario Capitelli, Ratko K. Janev, Pablo Gamallo, A. Laricchiuta, M. Rutigliano, Fabrizio Esposito, Antonio Laganà, Mario Cacciatore, I. Armenise, Ramón Sayós, Vincenzo Laporta, Jonathan Tennyson
Publikováno v:
Dipòsit Digital de la UB
Universidad de Barcelona
Recercat. Dipósit de la Recerca de Catalunya
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Universidad de Barcelona
Recercat. Dipósit de la Recerca de Catalunya
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The modeling of atmospheric gas, interacting with the space vehicles in re-entry conditions in planetary exploration missions, requires a large set of scattering data for all those elementary processes occurring in the system. A fundamental aspect of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::454822d9ebc1152e91da46c508c5ba71
http://hdl.handle.net/2445/125245
http://hdl.handle.net/2445/125245
Publikováno v:
Journal of thermophysics and heat transfer 25 (2011): 627–632. doi:10.2514/1.T3601
info:cnr-pdr/source/autori:I. Armenise, M. Rutigliano, M. Cacciatore, and M. Capitelli/titolo:Hypersonic Boundary Layers: Oxygen Recombination on SiO2 Starting from Ab initio Coefficients/doi:10.2514%2F1.T3601/rivista:Journal of thermophysics and heat transfer/anno:2011/pagina_da:627/pagina_a:632/intervallo_pagine:627–632/volume:25
info:cnr-pdr/source/autori:I. Armenise, M. Rutigliano, M. Cacciatore, and M. Capitelli/titolo:Hypersonic Boundary Layers: Oxygen Recombination on SiO2 Starting from Ab initio Coefficients/doi:10.2514%2F1.T3601/rivista:Journal of thermophysics and heat transfer/anno:2011/pagina_da:627/pagina_a:632/intervallo_pagine:627–632/volume:25
inesistente
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b9a99acd51264eccf4fd0e07380fd47
https://doi.org/10.2514/1.t3601
https://doi.org/10.2514/1.t3601
Publikováno v:
Computational and theoretical chemistry
967 (2011): 191–198. doi:10.1016/j.comptc.2011.04.020
info:cnr-pdr/source/autori:C. Zazza, N. Sanna, M. Rutigliano, M. Cacciatore, A. Palma/titolo:Dispersion energy effects on methane interaction within zeolite straight micropores: a computational investigation/doi:10.1016%2Fj.comptc.2011.04.020/rivista:Computational and theoretical chemistry (Print)/anno:2011/pagina_da:191/pagina_a:198/intervallo_pagine:191–198/volume:967
967 (2011): 191–198. doi:10.1016/j.comptc.2011.04.020
info:cnr-pdr/source/autori:C. Zazza, N. Sanna, M. Rutigliano, M. Cacciatore, A. Palma/titolo:Dispersion energy effects on methane interaction within zeolite straight micropores: a computational investigation/doi:10.1016%2Fj.comptc.2011.04.020/rivista:Computational and theoretical chemistry (Print)/anno:2011/pagina_da:191/pagina_a:198/intervallo_pagine:191–198/volume:967
The interaction of methane with an aluminium-free zeolite (ZSM-5) porous substrate has been investigated by means of DFT and DFT-D calculations. We observe no charge transfer between host–guest species and, most interestingly, the energetic balance
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3d86f63930a5e276f2c34c87ea41ac8d
https://doi.org/10.1016/j.comptc.2011.04.020
https://doi.org/10.1016/j.comptc.2011.04.020
Publikováno v:
The Journal of Physical Chemistry A. 111:7057-7065
The state-to-state collisional data on vibration-vibration and vibration-translation/rotation energy exchanged in N2(v)-N2(v') collisions recently obtained from accurate ab initio semiclassical calculations have been used to analyze the data measured
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::87a17cfded3ee695dea86a23114578bf
https://doi.org/10.1021/jp071657a
https://doi.org/10.1021/jp071657a
Autor:
Fernando Pirani, Antonio Laganà, Mario Cacciatore, Ernesto Garcia, Massimiliano Bartolomei, A. Kurnosov
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
10 pags.; 6 figs.; 5 tabs. In press.
By following the scheme of the Grid Empowered Molecular Simulator (GEMS), a new O2 + N2 intermolecular potential, built on ab initio calculations and experimental (scattering and second virial coefficient) da
By following the scheme of the Grid Empowered Molecular Simulator (GEMS), a new O2 + N2 intermolecular potential, built on ab initio calculations and experimental (scattering and second virial coefficient) da
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fda3ea49fda4b6f87c72a17fb726d370
http://hdl.handle.net/10261/127458
http://hdl.handle.net/10261/127458
Publikováno v:
Langmuir
Langmuir, American Chemical Society, 2006, 22 (17), pp.7208-7216. ⟨10.1021/la060032l⟩
Langmuir 22 (2006): 7208–7216. doi:10.1021/la060032l
info:cnr-pdr/source/autori:L. Bedra, M. Rutigliano, M. Balat-Pichelin, M. Cacciatore/titolo:Atomic Oxygen Recombination on Quartz at High Temperature:Experiments and Molecular Dynamics Simulation/doi:10.1021%2Fla060032l/rivista:Langmuir/anno:2006/pagina_da:7208/pagina_a:7216/intervallo_pagine:7208–7216/volume:22
Langmuir, American Chemical Society, 2006, 22 (17), pp.7208-7216. ⟨10.1021/la060032l⟩
Langmuir 22 (2006): 7208–7216. doi:10.1021/la060032l
info:cnr-pdr/source/autori:L. Bedra, M. Rutigliano, M. Balat-Pichelin, M. Cacciatore/titolo:Atomic Oxygen Recombination on Quartz at High Temperature:Experiments and Molecular Dynamics Simulation/doi:10.1021%2Fla060032l/rivista:Langmuir/anno:2006/pagina_da:7208/pagina_a:7216/intervallo_pagine:7208–7216/volume:22
A joint experimental and theoretical approach has been developed to study oxygen atom recombination on a beta-quartz surface. The experimental MESOX setup has been applied for the direct measurement of the atomic oxygen recombination coefficient gamm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::87ed83095fe060ba3568ee98f03f1832
https://doi.org/10.1021/la060032l
https://doi.org/10.1021/la060032l