Zobrazeno 1 - 10
of 35
pro vyhledávání: '"Claude A. Daul"'
Autor:
Peter Belser, Claude A. Daul
Publikováno v:
CHIMIA, Vol 60, Iss 5 (2006)
The 2006 Spring Meeting of the Swiss Chemical Society was held at the University of Fribourg on March 10, 2006. The one-day symposium was dedicated to recent advances in Molecular Functional Materials. The four speakers, Tom Ziegler, Dante Gatteschi,
Externí odkaz:
https://doaj.org/article/c9c6cddf8b2941f2b0a03bd004bcdcb4
Autor:
Claude A. Daul
Publikováno v:
CHIMIA, Vol 58, Iss 5 (2004)
A new, non-empirical, Density Functional Theory (DFT) based Ligand Field (LF) model is proposed. The calculation involves two steps: (i) an Average Of Configuration (AOC), with equal occupation of the d- or f-orbitals is carried out, (ii) with these
Externí odkaz:
https://doaj.org/article/8662e7b6a22e40aea6dedd38f522e4f1
Publikováno v:
Journal of Organometallic Chemistry. 692:5709-5716
Density functional theory (DFT) at the generalized gradient approximation (GGA) level has been applied for the analysis of the bond between group 10 metals and N-heterocyclic carbene (NHC) in complexes [MX3(NHC)] � (M = Ni, Pd, Pt, X = H, Cl, I). F
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::23341d4b022b1dd033e8c69950b64620
https://doi.org/10.1016/j.jorganchem.2007.09.033
https://doi.org/10.1016/j.jorganchem.2007.09.033
Autor:
Claude A. Daul, Mohamed Zbiri, Subratanath Koner, Chandan Adhikary, Siddhartha Chaudhuri, Sandip Saha
Publikováno v:
Inorganica Chimica Acta. 359:1193-1199
A new rare variety asymmetric μ2-1,1-azido bridged copper(II) complex has been synthesized and characterized structurally and magnetically. The complex [Cu2L2(μ2-1,1-N3)2] · H2O · CH3OH (L = 1-(N-ortho-hydroxyacetophenimine)-2-aminoethane) (1), c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1b960bf7a88087dfde6997986e65c3d5
https://doi.org/10.1016/j.ica.2005.09.005
https://doi.org/10.1016/j.ica.2005.09.005
Autor:
Mohamed Zbiri, Claude A. Daul
Publikováno v:
Physics Letters A. 341:170-176
The X 2 Σ 1 / 2 , A 2 Π 1 / 2 , B 2 Σ 1 / 2 , and A 2 Π 3 / 2 states of Cs ∗ He n exciplexes, with n = { 3 , … , 9 } , are studied using first principle density functional theory (DFT) formalism combined with the zeroth order regular approxim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::210b5c0d353973b14fe48e25b56fa915
https://doi.org/10.1016/j.physleta.2005.04.066
https://doi.org/10.1016/j.physleta.2005.04.066
Publikováno v:
The Journal of Physical Chemistry A. 107:11182-11190
The ground and excited-state properties of [Ru(bpy)(tpy)dmso] 2 + (bpy = 2,2'-bipyridine, tpy = 2,2':6',2"-terpyridine; dmso = dimethyl sulfoxide) have been studied by the means of density functional theory (DFT). In particular, the singlet ground st
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::28fb7754ac15a978bf273108e456f83e
https://doi.org/10.1021/jp0307607
https://doi.org/10.1021/jp0307607
Autor:
Alessandro Bencini, Fabio Mariotti, Claude A. Daul, Hyoyoung Lee, A. Dei, David A. Shultz, Lorenzo Sorace
Publikováno v:
Inorganic Chemistry. 40:1582-1590
Bis-dioxolene bridged dinuclear metal complexes of general formula M2(CTH)2(diox-diox)(PF6)n (n = 2, 3; M = Co(III), Cr(III); CTH = tetraazamacrocycle) have been synthesized using the bis-bidentate ligand 5,5'-di-tert-butyl-3,3',4,4'-tetrahydroxybiph
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c629ff22eae2560a686ac6ec8ea1774
https://doi.org/10.1021/ic0007052
https://doi.org/10.1021/ic0007052
Publikováno v:
Journal of the American Chemical Society. 121:11418-11424
In this paper we analyze using Density Functional Theory (DFT) the electronic structure of the Creutz−Taube ion, [(NH3)5Ru-pyrazine-Ru(NH3)5]5+, a classical example of a mixed-valence complex. A complete structural and bonding analysis, description
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3a8fa3c54aedbb1d54e8fcccc24e3030
https://doi.org/10.1021/ja9920258
https://doi.org/10.1021/ja9920258
Publikováno v:
Journal of the American Chemical Society. 120:8357-8365
Density functional theory has been successfully applied to characterize the electronic structure and the magnetic properties of the mixed valence dinuclear complex [Fe2(OH)3(tmtacn)2]2+ modeled by replacing the tmtacn ligand with three ammonia molecu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::11a5df1e9a624b77cc5f67644e969ce7
https://doi.org/10.1021/ja973497u
https://doi.org/10.1021/ja973497u
In many theoretical studies dealing with the selective complexation of trivalent actinides with respect to trivalent lanthanides, the method of calculation is assessed by comparing computed geometries with crystal structures that are often available.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e8a5f9f2942a623560bd21dbdf117d13
http://doc.rero.ch/record/8653/files/daul_dmr.pdf
http://doc.rero.ch/record/8653/files/daul_dmr.pdf
