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The Ru-Hbpp water oxidation catalyst.
TLDR
Theoretical modeling at density functional and multireference second-order perturbation theory levels provides a microscopic mechanism for key steps in intermediate formation and oxygen evolution that are consistent with experimental kinetic data and also oxygen labeling experiments, monitored via mass spectrometry (MS), that unambiguously establish that oxygen-oxygen bond formation proceeds intramolecularly. Expand
The ligand-based quintuple bond-shortening concept and some of its limitations.
TLDR
The ligand-based concept of shortening quintuple bonds and some of its limitations are reported and a chromium-arene sandwich complex structurally related to the classic dibenzene chromium complex was observed, even when bulkier substituents are introduced at the central carbon atom of the used guanidinato ligand. Expand
On the geometrical and electronic structure of an ultra-thin crystalline silica film grown on Mo( 112)
The atomic structure of a well-ordered silica film grown on a Mo(112) single crystal substrate is discussed in detail using the experimental and theoretical results available to date. New photoelecExpand
Interplay between theory and experiment in the quest for silica with reduced dimensionality grown on a Mo(112) surface
The stability of ordered one- and two-dimensional silica structures formed on a Mo(112) surface as a function of silicon coverage and oxygen pressure (phase diagram) is derived from density functioExpand
Formation of one-dimensional crystalline silica on a metal substrate
We have observed formation of one-dimensional silica structures of 0.5 nm in width on Mo(112) single crystal surface. Combination of high-resolution scanning tunneling microscopy, photoelectron andExpand
The cis-[Ru(II)(bpy)2(H2O)2]2+ water-oxidation catalyst revisited.
TLDR
Theoretical calculations together with 18O-labeling experiments revealed that it is the nucleophilic attack of water on a Ru=O group that triggers the oxidation of water to dioxygen catalyzed by the mononuclear cis-[RuII(bpy)2(H2O)2]2+ complex. Expand
Atomic structure of a thin silica film on a Mo(112) substrate: a two-dimensional network of SiO4 tetrahedra.
TLDR
D density functional theory calculations show that the thin single crystalline SiO(2) film grown on Mo(112) consists of a two-dimensional network of corner sharing [SiO(4)] tetrahedra, with one oxygen of each tetrahedral binding to the protruding Mo atoms of the Mo( 112) surface. Expand
On the analysis of the Cr-Cr multiple bond in several classes of dichromium compounds.
TLDR
The electronic configuration of several, recently synthesized dichromium species with ligands using nitrogen to coordinate the metal centers is investigated, showing that the correlation between the CrCr bond length and the effective bond order (EBO) is strongly affected by the nature of the ligand, as well as by the steric hindrance due to the ligands structure. Expand
Synthesis and properties of a fifteen-coordinate complex: the thorium aminodiboranate [Th(H3BNMe2BH3)4].
TLDR
This compound extends the recent studies of a new class of chelating borohydride ligands, that is, the aminodiboranates, some of which form highly volatile complexes that are useful as precursors for the chemical vapor deposition of thin films. Expand
Understanding, controlling and programming cooperativity in self-assembled polynuclear complexes in solution.
TLDR
The apparent intramolecular intermetallic interactions in solution are found to be more repulsive at long distance and attractive between two triply charged cations held at some specific distance, both of which are discussed for the design of polynuclear complexes in solution. Expand
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