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Mostrando ítems 61-70 de 106
Tuning the molecular antenna effect using donor and acceptor substituents on the optical properties of the [(C5F5)(2)ThMCp2](2+) and [(C5F5)(2)ThMCpL2](+) complexes, where M = Fe, Ru and Os and L = CO and C5H5N
(2018)
In the present work, a theoretical methodology based on DFT is used to establish the effects of the electron rearrangements on the optical properties in a series of unsupported Th-M (transition metal) complexes of the form: ...
Magnetic phases at the molecular scale: the case of cylindrical Co nanoparticles
(2017)
The magnetic phases of cobalt nanocylinders at the molecular scale have been studied by means of density functional theory together with micromagnetism. Diameters of the objects are under 1 nm. The magnetic phases resulting ...
Magnetic phases at the molecular scale: the case of cylindrical Co nanoparticles
(2017)
The magnetic phases of cobalt nanocylinders at the molecular scale have been studied by means of density functional theory together with micromagnetism. Diameters of the objects are under 1 nm. The magnetic phases resulting ...
Insights into bonding interactions and excitation energies of 3d-4f mixed lanthanide transition metal macrocyclic complexes
(2016)
In this contribution, a computational study of equatorial bound tetranuclear macrocycle (butylene linked) [LnZn(II)(3)(HOMBu)](3+) (Ln = La3+, Ce3+) complexes was carried out. Here, the electronic structure, bonding ...
Electrochemical behaviors and relativistic DFT calculations to understand the terminal ligand influence on the [Re-6(mu(3)-Q)(8)X-6](4-) clusters
(2018)
A Born-Haber thermodynamic cycle was used to determine the redox potential in a series of rhenium(III) clusters of the form [Re-6(mu(3)-Q)(8)X-6](4-) where Q = S2- and Se2- and X = F-, Cl-, Br-, I-, CN-, NC-, SCN-, NCS-, ...