Zobrazeno 1 - 3
of 3
pro vyhledávání: '"J. S. Durand-Niconoff"'
Publikováno v:
ChemistrySelect. 6:4390-4399
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b59de2d890574a353899adb323c6c9ec
https://doi.org/10.1002/slct.202004302
https://doi.org/10.1002/slct.202004302
Autor:
Myrna H. Matus, Fernando R. Ramos-Morales, L. Cruz-Kuri, José Correa-Basurto, J. S. Durand-Niconoff, Jesús Samuel Cruz-Sánchez
Publikováno v:
Journal of Chemical Sciences. 123:719-725
The possible correlation between Hammett’s constant (σp), a characteristic parameter of functional groups with electrodonating or electroaccepting properties, and two indices of global reactivity were calculated in the gas phase. Parameters associ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9ecc65f81293cc791c7b720db2bf0645
https://doi.org/10.1007/s12039-011-0119-y
https://doi.org/10.1007/s12039-011-0119-y
Publikováno v:
International Journal of Quantum Chemistry. 97:815-825
Doping effects are analyzed by means of the ab initio perturbed ion (aiPI) method via substitution of the fluorides and oxides of zirconium, hafnium, and thorium. Lattice relaxation is simulated through the calculation of vibrational breathing modes
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::10c6ce47f2d7d907679d2b63d817a690
https://doi.org/10.1002/qua.10779
https://doi.org/10.1002/qua.10779