Browsing Articles publicats (D-Q) by Title

A CuI /CuIII prototypical organometallic mechanism for the deactivation of an active pincer-like CuI catalyst in Ullmann-type couplings

A Deep cavitand receptor functionalized with Fe(II) and Mn(II) aminopyridine complexes for bioinspired oxidation catalysis

A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals

A different approach for calculating Franck-Condon factors including anharmonicity

A family of manganese complexes containing heterocyclic-based ligands with cytotoxic properties

A First Example of Cobalt-Catalyzed Remote C-H Functionalization of 8-Aminoquinolines Operating through a Single Electron Transfer Mechanism

A flexible self-folding receptor for coronene

A full dimensionality approach to evaluate the nonlinear optical properties of molecules with large amplitude anharmonic tunneling motions

A global picture of the S1/S0 conical intersection seam of benzene

A Headspace needle-trap method for the analysis of volatile organic compounds in whole blood

A latent ruthenium based olefin metathesis catalyst with a sterically demanding NHC ligand

A naïve HMO study of the casimir effect

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A new all-round density functional based on spin states and SN2 barriers

A new computational tool for interpreting the infrared spectra of molecular complexes

A new dinuclear Ru-Hbpp based water oxidation catalyst with a trans-disposition of the Ru-OH

A new family of hybrid density functionals

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A new mild synthetic route to N-arylated pyridazinones from aryldiazonium salts

A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities

A new twist in the photophysics of the GFP chromophore: a volume-conserving molecular torsion couple

A Non Expected Alternative Ni(0) Species in the Ni-Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5-Diaza-3,7-diphosphacyclooctane Ligand