Zobrazeno 1 - 10
of 89
pro vyhledávání: '"S. Odiot"'
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 423:195-201
The merits of cost-efficient low-level density functional theory are explored in the local spin density (LSD) approximation. Exchange and correlation are treated in the simple X α approach and the parameter α , far from being treated as a constant,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a216ee7e130e9f259c40c7910ab45604
https://doi.org/10.1016/s0166-1280(97)00120-6
https://doi.org/10.1016/s0166-1280(97)00120-6
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 340:63-71
Possible applications of density functional theory are examined with the intent of obtaining good-quality thermochemical information, such as atomization energies and enthalpies of formation. The local spin density (LSD) approximation is used. Exchan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b512b66a3fa3843fea3ddceb2273c1ce
https://doi.org/10.1016/0166-1280(95)04176-7
https://doi.org/10.1016/0166-1280(95)04176-7
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 337:189-197
At the molecular level, the ground-state intrinsic energies of the CNO 2 and NN bonds and the excited-state bond polarities of the 4-nitro- and 4,5-dinitro-2H-1,2,3-triazoles have been compared with one another using their theoretical optimized
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e35038228f1daae4a32536a101eb551f
https://doi.org/10.1016/0166-1280(95)04131-o
https://doi.org/10.1016/0166-1280(95)04131-o
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 279:233-238
Nitromethane is selected as a typical example illustrating the complexity of detonation phenomena, which depend on both the physical state of an explosive and the dynamic or static nature of the stimulus. Self-consistent field calculations indicate t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e8ed23c5823895d85cb5cd6a288abad9
https://doi.org/10.1016/0166-1280(93)90071-i
https://doi.org/10.1016/0166-1280(93)90071-i
Publikováno v:
Journal de Chimie Physique. 87:1307-1344
Afin de comprendre l'origine du caractere detonique d'un compose energetique a l'etat solide, on recherche des conditions caracteristiques liees a sa structure cristalline; on procede ici a une analyse comparee de derives nitres explosifs et non expl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8f1085f76670f8072fca356403726d29
https://doi.org/10.1051/jcp/1990871307
https://doi.org/10.1051/jcp/1990871307
Autor:
S. Odiot
Publikováno v:
Chemistry and Physics of Energetic Materials ISBN: 9789401074131
In these two review lectures, we combine Quantum Chemistry, Crystalline structure analyses and Molecular-Dynamics simulations to obtain an insight into the Physics and Chemistry of shock induced detonation wave propagation mechanisms in energetic mol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f57949a6de0792814b80ff30d00dfd52
https://doi.org/10.1007/978-94-009-2035-4_5
https://doi.org/10.1007/978-94-009-2035-4_5
Autor:
Et S. Odiot, J. Bridet, Fliszar, S.
Publikováno v:
International Journal of Quantum Chemistry; Sep1980, Vol. 18 Issue 3, p675-688, 14p
Publikováno v:
Tetrahedron. 36:2663-2668
Resume L'origine des divergences de comportement des deux isomeres de position dienes-1 ou 2 vis a vis de l'acroleine dans le cadre de la reaction de Diels-Alder, est recherchee au niveau du mecanisme de reaction. Dans le cadre de la methode MINDO/2
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0d02d597117033ac0f230b9001f7293b
https://doi.org/10.1016/0040-4020(80)80138-4
https://doi.org/10.1016/0040-4020(80)80138-4
Publikováno v:
Journal of Molecular Structure. 24:393-404
The following study extends Galabov and Orville-Thomas' investigations on acetylene to a series of acetylenic compounds. The possibility of using both effective and static polar moments for the characterization of C-H is shown. To this effect, we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a04982a27d6cd560cd39f7304a37b1b5
https://doi.org/10.1016/0022-2860(75)87015-3
https://doi.org/10.1016/0022-2860(75)87015-3
Publikováno v:
Journal de Chimie Physique. 85:759-768
La propagation des detonations induites par choc dans les cristaux est etudiee par dynamique moleculaire dans un reseau bidimensionnel de molecules a deux composantes. Des simulations effectuees sur un systeme d'assez grande taille pour reduire les p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eb099c3f493938d4d0db3a278e31af81
https://doi.org/10.1051/jcp/1988850759
https://doi.org/10.1051/jcp/1988850759