Titlebook: Metal-Ligand Interactions; Molecular, Nano-, Mi Nino Russo,Dennis R. Salahub,Malgorzata Witko Conference proceedings 2003 Springer Science+

PLUMP

,Electron Correlation: Quantum Chemistry’s Holy Grail,e birth of quantum chemistry. Interestingly, their trial wave function for the ground st ate of H. includes only . configurations, ., by excluding explicitly . configurations. Namely, being .. (.) the orbital centered on nucleus ., the Heitler and London ansatz is, . where . = (., . ) is the composi

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What can Tell Topological Approaches on the Bonding in Transition Metal Compounds, approaches such as the Atoms in Molecules (AIM) theory or the Electron Localization function (ELF) analysis offer an orbital independent framework enabling the partition of the molecular position space into basins of attractors bearing a chemical signification. It is then possible to recover famili

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Metal-DNA Interactions,ecules and present skin hazards to humans when they penetrate as metal ions or metal compounds from the environment. However, the life metals, such as, Na., K., Mg., Ca., Fe., Cu. are beneficial and essential for cells and the organism [.–.]. The metals constitute 80% of the elements of the Periodic

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Electronic Properties, Spectroscopic Properties and Monomolecular Isomerization Processes of Protot chosen substance in many OLEDs which have hit the market. Alq. meridianal and facial isomers ground state and spectroscopic properties have been studied by DFT and TD-DFT computations. The differences between the two isomers have been compared with the differences between δ-phase crystals and merid

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DFT-Investigations of Intermediates in Catalytic Reactions,between unsaturated organic molecules and transition metal atoms or ions. From these calculations one can get some information about the role of transition metals during catalytic chemical reactions..Many of the chemical reactions are influenced by catalytic conditions. More than 90 % of the industr