Affiner les résultats

Ligand electronic parameters as a measure of the polarization of the C≡O bond in [M(CO)(x)L(y)]n complexes and of the relative stabilization of [M(CO)(x)L(y)](n/n+1) species

Zobi, Fabio

In: Inorganic Chemistry, 2010, vol. 49, no. 22, p. 10370-10377

The electronic description of octahedral (fac-[M(CO)(3)L(3)](n), with M = Re, Ru, and Mn, and [Cr(CO)(5)L](n)), square-planar (cis-[Pt(CO)(2)L(2)](n)), and tetrahedral ([Ni(CO)(3)L](n)) carbonyl complexes (where L = monodentate ligand) was obtained via density functional theory and natural population analyses in order to understand what effects are probed in these species by vibrational...

Parametrization of the contribution of mono- and bidentate ligands on the symmetric C[triple bond]O stretching frequency of fac-[Re(CO)(3)](+) complexes

Zobi, Fabio

In: Inorganic Chemistry, 2009, vol. 48, no. 22, p. 10845-10855

A ligand parameter, IR(P)(L), is introduced in order to evaluate the effect that different monodentate and bidentate ligands have on the symmetric C[triple bond]O stretching frequency of octahedral d(6) fac-[Re(CO)(3)L(3)] complexes (L = mono- or bidentate ligand). The parameter is empirically derived by assuming that the electronic effect, or contribution, that any given ligand L will add to...

Quantifying uncertainties in projections of extremes—a perturbed land surface parameter experiment

Fischer, Erich ; Lawrence, David ; Sanderson, Benjamin

In: Climate Dynamics, 2011, vol. 37, no. 7-8, p. 1381-1398

Theory and applications of bijective barycentric mappings

Schneider, Teseo ; Hormann, Kai (Dir.)

Thèse de doctorat : Università della Svizzera italiana, 2017 ; 2017INFO007.

Barycentric coordinates provide a convenient way to represent a point inside a triangle as a convex combination of the triangle's vertices, and to linearly interpolate data given at these vertices. Due to their favourable properties, they are commonly applied in geometric modelling, finite element methods, computer graphics, and many other fields. In some of these applications it is desirable...

Geometry–aware finite element framework for multi–physics simulations : an algorithmic and software-centric perspective

Zulian, Patrick ; Krause, Rolf (Dir.)

Thèse de doctorat : Università della Svizzera italiana, 2017 ; 2017INFO006.

In finite element simulations, the handling of geometrical objects and their discrete representation is a critical aspect in both serial and parallel scientific software environments. The development of codes targeting such envinronments is subject to great development effort and man-hours invested. In this thesis we approach these issues from three fronts. First, stable and efficient ...