Zobrazeno 1 - 10
of 42
pro vyhledávání: '"Leonardo Pacifici"'
Autor:
Yusuf Bramastya Apriliyanto, Noelia Faginas-Lago, Stefano Evangelisti, Massimiliano Bartolomei, Thierry Leininger, Fernando Pirani, Leonardo Pacifici, Andrea Lombardi
Publikováno v:
Molecules, Vol 27, Iss 18, p 5958 (2022)
The ability to remove carbon dioxide from gaseous mixtures is a necessary step toward the reduction of greenhouse gas emissions. As a contribution to this field of research, we performed a molecular dynamics study assessing the separation and adsorpt
Externí odkaz:
https://doaj.org/article/5f52d07c06f94bf7b46d96b5530a76b9
Autor:
Marzio Rosi, Dimitris Skouteris, Nadia Balucani, Caterina Nappi, Noelia Faginas Lago, Leonardo Pacifici, Stefano Falcinelli, Domenico Stranges
Publikováno v:
Frontiers in Chemistry, Vol 7 (2019)
Bioalcohols are a promising family of biofuels. Among them, 1-butanol has a strong potential as a substitute for petrol. In this manuscript, we report on a theoretical and experimental characterization of 1-butanol thermal decomposition, a very impor
Externí odkaz:
https://doaj.org/article/51ab40cf93c84113a086cef64a757bb3
Publikováno v:
Computational Science and Its Applications – ICCSA 2022 Workshops ISBN: 9783031105913
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ea874370e771ebd204a9ae6a558f4c70
http://hdl.handle.net/11391/1531674
http://hdl.handle.net/11391/1531674
Publikováno v:
Computational Science and Its Applications – ICCSA 2022 Workshops ISBN: 9783031105913
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dec170299154eef1348e2f67416a9443
http://hdl.handle.net/11391/1531679
http://hdl.handle.net/11391/1531679
Autor:
Leonardo Pacifici, Ribi Akbar, Andrea Lombardi, Giuseppe Vitillaro, Maria Noelia Faginas Lago
Publikováno v:
Computational Science and Its Applications – ICCSA 2022 Workshops ISBN: 9783031105913
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d76af5a02a38b2bd587e48e355d98b21
http://hdl.handle.net/11391/1532214
http://hdl.handle.net/11391/1532214
Publikováno v:
Chemical Physics Letters
We carried out a study of OH + H 2 scattering using a quantum-classical method, treating quantally vibrations and classically both translations and rotations. The good agreement between the state specific quantum-classical reactive probabilities and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e2e9670e01a9935287d6f739eb32e878
https://doi.org/10.1016/j.cplett.2017.02.040
https://doi.org/10.1016/j.cplett.2017.02.040
Autor:
Nadia Balucani, Stefano Falcinelli, Piergiorgio Casavecchia, Marzio Rosi, Leonardo Pacifici, Adriana Caracciolo, Dimitrios Skouteris
Publikováno v:
Computational Science and Its Applications – ICCSA 2019 ISBN: 9783030243012
ICCSA (3)
ICCSA (3)
The reaction between nitrogen atoms in their first electronically excited state 2D with benzene has been characterized by electronic structure calculations of the stationary points along the minimum energy path. We focused our attention, in particula
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::05200bf4880a41e6daa4f6d909cd38a9
http://hdl.handle.net/11391/1453965
http://hdl.handle.net/11391/1453965
Publikováno v:
Chemical Physics Letters. 769:138404
The paper discusses an extension of the time-dependent quantum–classical technique to the calculation of the OH + H2 diatom–diatom collision properties in order to compute rate coefficients and probabilities of reactive and inelastic processes. P
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::65912977392fdf81862c773b109fe070
https://doi.org/10.1016/j.cplett.2021.138404
https://doi.org/10.1016/j.cplett.2021.138404
Publikováno v:
The journal of physical chemistry. A. 120(27)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::e3ed53d86bd340059b52b8427ba3cbb0
https://pubmed.ncbi.nlm.nih.gov/27058297
https://pubmed.ncbi.nlm.nih.gov/27058297
Publikováno v:
Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2016, 120 (27), pp.5125-5135. ⟨10.1021/acs.jpca.6b00564⟩
Journal of Physical Chemistry A, American Chemical Society, 2016, 120 (27), pp.5125-5135. ⟨10.1021/acs.jpca.6b00564⟩
We performed a full coordinated run of the Grid-Empowered Molecular Simulator (GEMS) to the end of performing a dynamics investigation of the C (3P0) + CH+(X1Ï+) âC2+(X4Ïg-) + H (2S1/2) reaction of astrochemistry relevance. The GEMS workfl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::77c8511d1ba7b74ee4c43305879d38a5
https://hal.archives-ouvertes.fr/hal-02395180
https://hal.archives-ouvertes.fr/hal-02395180