Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Josep-Maria Poblet"'
Publikováno v:
Inorganic Chemistry. 42:6136-6141
The aim of this work is to demonstrate that theoretical chemistry can be used as a complementary tool in determining geometric parameters of a number of uranyl complexes in solution, which are not observable by experimental methods. In addition, we p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20a255939ff6ddca545216dd177e46d6
https://doi.org/10.1021/ic0342393
https://doi.org/10.1021/ic0342393
The first attempts of computational modeling of polyoxometalates (POMs) started about 20 years ago and focused on the structural properties of POMs. The spectacular progress of computational chemistry in the past decade has also allowed the reactivit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::23904ea16be0641d81dab6c20afb7488
https://doi.org/10.1016/b978-0-08-097774-4.00937-2
https://doi.org/10.1016/b978-0-08-097774-4.00937-2
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 371:37-43
The electronic structure of CoRh(μ-CO)(CO) 2 (μ-H 2 PCH 2 PH 2 ) 2 and CoRh(μ-H)(μ-CO)(CO) 2 (μ-H 2 PCH 2 PH 2 ) 2 has been investigated by means of density functional calculations (DFT). The tetrahedral environment around the cobalt atom is the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eac7263815751a29ff5557180e6f397e
https://doi.org/10.1016/s0166-1280(96)04666-0
https://doi.org/10.1016/s0166-1280(96)04666-0
Autor:
Georgii I. Nikonov, Agusti Lledos, Josep Maria Poblet, Lyudmila G. Kuz’mina, Andrei V. Churakov, Konstantin Yu. Dorogov, Judith A. K. Howard, Arthur J. Schultz, Robert Bau, Nam Nhat Ho, Elise Dumont
Publikováno v:
Organometallics. 23:2845-2847
The first asymmetric bis(silyl) niobocene hydrides Cp2Nb(SiHMe2)H(SiXMe2) (2: X = F (a), Cl (b), Br (c), I (d)), having interligand interactions Nb−H···Si−X, were prepared by selective halogenation of the Si−H bond in Cp2Nb(SiHMe2)2H. X-ray
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1d052935130e96d3dc30f959c88b658d
https://doi.org/10.1021/om034239a
https://doi.org/10.1021/om034239a
Publikováno v:
Chemical Physics. 181:63-71
The nature of the interaction between atomic Al above the atop (T 1 ), three-fold eclipsed (T 4 ) and Cl on the atop positions of Si(111) has been investigated at the ab initio Hartree-Fock level of theory using cluster models to simulate the surface
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1cb9830e561a0856a493014fa2d4505e
https://doi.org/10.1016/0301-0104(94)85015-1
https://doi.org/10.1016/0301-0104(94)85015-1
Publikováno v:
Journal of Physical Chemistry B; Jun2008, Vol. 112 Issue 29, p8591-8599, 9p