Zobrazeno 1 - 10
of 45
pro vyhledávání: '"Dimitris Skouteris"'
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
Autor:
Cecilia Ceccarelli, Vincenzo Barone, Fanny Vazart, Nadia Balucani, Cristina Puzzarini, Dimitris Skouteris
Based on recent work, formamide might be a potentially very important molecule in the emergence of terrestrial life. Although detected in the interstellar medium for decades, its formation route is still debated, whether in the gas phase or on the du
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e0624f0187a7ef0d816e661c2812cba9
Publikováno v:
Chemical Physics Letters. 500:144-148
A multiconfiguration time-dependent Hartree method based on non-orthogonal coordinates has been developed. The method has been applied to the calculations of the properties of atomic and molecular systems beyond the Born–Oppenheimer approximation,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d30754e31ab36d62c1d82b685bc64fad
https://doi.org/10.1016/j.cplett.2010.09.070
https://doi.org/10.1016/j.cplett.2010.09.070
Autor:
Marzio Rosi, Nadia Balucani, Coralie Berteloite, Piergiorgio Casavecchia, André Canosa, Dimitris Skouteris, Raffaele Petrucci, Ian R. Sims, Sébastien D. Le Picard, Francesca Leonori
Publikováno v:
Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2009, 113 (52), pp.15328-45. ⟨10.1021/jp906299v⟩
Journal of Physical Chemistry A, 2009, 113 (52), pp.15328-45. ⟨10.1021/jp906299v⟩
Journal of Physical Chemistry A, American Chemical Society, 2009, 113 (52), pp.15328-45. ⟨10.1021/jp906299v⟩
Journal of Physical Chemistry A, 2009, 113 (52), pp.15328-45. ⟨10.1021/jp906299v⟩
International audience; The reaction between sulfur atoms in the first electronically excited state, S((1)D), and ethene (C(2)H(4)) has been investigated in a complementary fashion in (a) crossed-beam dynamic experiments with mass spectrometric detec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3eea477bc447dbfe760b01bd18dd202d
https://doi.org/10.1021/jp906299v
https://doi.org/10.1021/jp906299v
Publikováno v:
International Journal of Quantum Chemistry. 110:358-367
An analysis of the O3 DMBE potential energy surface is performed using unconventional contour maps. In this way alternative paths leading to the same products (microscopic branching) are singled out. The detailed J = 0 quantum probabilities and relat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dc2dd57492e8567956ca4ac9d61e2bec
https://doi.org/10.1002/qua.22199
https://doi.org/10.1002/qua.22199
Publikováno v:
Theoretical Chemistry Accounts. 123:249-256
The detailed quantum probabilities of the O + O2 reactive system have been computed at zero total angular momentum using the time-independent quantum program ABC thanks to the restructuring of the code and its implementation on the EGEE production Gr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0209836e989571c4b4691f1a52f09276
https://doi.org/10.1007/s00214-009-0524-1
https://doi.org/10.1007/s00214-009-0524-1
Publikováno v:
Chemical Physics. 349:170-180
The total angular momentum (J = 1, 10) S matrix elements of the Li + HF reaction have been calculated using a time independent method, and matrix transformed to the stereodirected and Gauss–Legendre discrete variable representations. This paper ext
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a6f93e54eaa46910f02fdc36599ce27
https://doi.org/10.1016/j.chemphys.2008.02.037
https://doi.org/10.1016/j.chemphys.2008.02.037
Publikováno v:
Chemical Physics Letters. 440:1-6
The zero total angular momentum ( J = 0) S matrix elements, calculated using a time independent method for the Li + HF reaction, have been matrix transformed to the stereodirected and Gauss–Legendre discrete variable representations. Although the r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::982623582fb33b8df8938460a57183cb
https://doi.org/10.1016/j.cplett.2007.03.088
https://doi.org/10.1016/j.cplett.2007.03.088
Autor:
Dimitris Skouteris, Antonio Laganà
Publikováno v:
The Journal of Physical Chemistry A. 110:5289-5294
The zero total angular momentum (J = 0) S matrix elements, calculated using a time-dependent wave packet method for the Cl ( 2 P) + H 2 reaction on two different potential energy surfaces, have been matrix transformed to the stereodirected and Gauss-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::44dd04e4c6d3e015a782a8c17d03a53c
https://doi.org/10.1021/jp054330n
https://doi.org/10.1021/jp054330n
Publikováno v:
Molecular Physics. 102:2237-2248
A time-dependent wavepacket program has been used to determine rotationally and vibrationally inelastic and reactive probabilities for collisions between a N atom and a N2 molecule in their ground electronic states (4S and respectively). The calculat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f56a4a9b7b504538e99bd9b75394ed01
https://doi.org/10.1080/00268970412331284244
https://doi.org/10.1080/00268970412331284244