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Mostrando ítems 1-10 de 118
Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon
(John Wiley & Sons Inc, 2016-12)
A detailed theoretical description of metal?ligand interactions in the case of the simple isoelectronic transition metal series Ni, Cu+, Zn2 and one C2H4 ligand is presented. This task is performed in terms of the local ...
Exploring the pros and cons of new approaches for gamete cross-border donation based on fresh and vitrified oocytes
(Universa Press, 2020-06-01)
As highlighted by European statistics, the employment of donor oocytes is a growing option for women who cannot make use of their own gametes. As the potential recipients are continuously increasing in number, a donor ...
Axial ligand influence on geometries, charge distributions and electronic structures of iron tetraazamacrocycle [Fe((II))TIM(X)(Y)](2+) complexes assessed by Density Functional Theory
(PERGAMON-ELSEVIER SCIENCE LTD, 2011)
We employed the Density Functional Theory along with small basis sets, B3LYP/LANL2DZ, for the study of FeTIM complexes with different pairs of axial ligands (CO, H(2)O, NH(3), imidazole and CH(3)CN). These calculations did ...
Donor-acceptor interactions: Transition metal carbonyl group ligand [TM(CO) 6 ] q complexes. A case study at correlated level from the topological density point of view
(John Wiley & Sons Inc, 2019-05)
The analysis of d6 transition metal (TM)‐ligand (L) interactions between one metallic atom and several carbonyl group ligands complexes [TM (CO)6]q (q net ionic charge) for the transition metal isoelectronic series, TM = Ti, ...
Wealth transfers and the role of collateral when lifetimes are uncertain
(Springer, 2008)
We develop a general equilibrium model of wealth transfers in the presence of uncertain
lifetimes and default. Without introducing exogenous debt constraints, agents are allowed to make
collateral-backed promises at any ...
“Uma coisa que nunca imaginei na nossa vida”: a vivência das famílias não doadoras frente à morte encefálica
(Universidade Federal de Santa MariaBrasilEnfermagemUFSMPrograma de Pós-Graduação em EnfermagemCentro de Ciências da Saúde, 2017-12-28)
Currently, the number of dead donor organ transplants in Brazil has increased yearly. Based on data from the Health Ministry, in the last ten years, from 2004 to 2014, the number of transplants conducted in Brazil increased ...
Desenvolvimento de plataforma online de doações baseada em uma arquitetura DDD, Event Sourcing e CQRS
(Florianópolis, SC., 2019)
Molecular structure and bonding of copper cluster monocarbonyls CunCO (n=1-9)
(AMER CHEMICAL SOC, 2006)
In this work we analyze CO binding on small neutral copper clusters, Cu-n (n = 1-9). Molecular structures and reactivity descriptors of copper clusters are computed and discussed. The results show that the condensed Fukui ...
Theory of nitride oxide adsorption on transition metal (111) surfaces: a first-principles investigation
(ROYAL SOC CHEMISTRY, 2010)
In this work, we report a density functional theory study of nitric oxide (NO) adsorption on close-packed transition metal (TM) Rh(111), Ir(111), Pd(111) and Pt(111) surfaces in terms of adsorption sites, binding mechanism ...
Pt L-2,L-3 - Edge X-ray Absorption Spectroscopy Investigation of Zerovalent [Pt(PPh3)(2)(eta(2)-L)] {L = C2H4, C-60 and C-2(CN)(4)} Compounds
(Soc Brasileira QuimicaSao PauloBrasil, 2012)