Crystal field, ligand field, and interorbital effects in two-dimensional transition metal dichalcogenides across the periodic table
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Carbamoylphosphate has been shown to be the educt for the synthesis of the CN ligands of the NiFe metal centre of hydrogenases from Escherichia coli. In the absence of carbamoylphosphate, cells accumulate a complex of two hydrogenase maturation proteins, n ...
The photophysical properties of the triple-stranded dimetallic helicates [Ln2(LC−2H)3]·H2O (Ln = Nd, Sm, Dy, Yb) are determined in water and D2O solutions, and energy transfer processes are modeled for SmIII. The luminescence of NdIII, SmIII, and YbIII is ...
Very recently, highly efficient biomimetic models of the mononuclear copper enzyme galactose oxidase were synthesized which are able to reproduce the structural, spectroscopic, and functional properties of the native system exceptionally well. We have char ...
The partition function of the Hubbard model with local attraction and long-range Coulomb repulsion between electrons is written as a functional integral with an action A involving a pairing field Δ and a local potential V. After integration over V and over ...
Reagent and method useful for splitting a protected function, in the event of organic synthesis by an allyl group with the latter. The reagent is characterized by having a) a solvent system; b) a catalyst comprising at least one element from column VIII of ...
We have calculated the maximally localized Wannier functions of MnO in its antiferromagnetic (AFM) rhombohedral unit cell, which contains two formula units. Electron Bloch functions are obtained with the linearized-augmented-plane-wave method within both t ...
Carbamoyl phosphate (CP) has been implicated as an educt for the synthesis of the CO and CN ligands of the metal centre of [NiFe]-hydrogenases in Escherichia coli, since CP synthetase mutants (carAB) are unable to generate active hydrogenases due to a bloc ...
The photophysical properties of the triple-stranded dimetallic helicates [Ln2(LC−2H)3]·H2O (Ln = Nd, Sm, Dy, Yb) are determined in water and D2O solutions, and energy transfer processes are modeled for SmIII. The luminescence of NdIII, SmIII, and YbIII is ...
We show how the ultrasoft pseudopotentials which have recently been proposed by Vanderbilt can be implemented efficiently in the context of Car-Parrinello molecular-dynamics simulations. We address the differences with respect to the conventional norm-cons ...
The subject of the present invention is a reagent and a process useful for cleaving a functional group protected, during an organic synthesis, by an alkoxycarbonyl group, from the latter. This reagent is defined in that it comprises: a) an aqueous phase; b ...
