Visualitzant Publicacions de projectes I+D+I de Programes Nacionals i Estatals d'Investigació per matèria "Funcional de densitat, Teoria del"

The Breakdown of the Minimum Polarizability Principle in Vibrational Motions as an Indicator of the Most Aromatic Center

Regiospecific C-H bond activation: Reversible H/D exchange promoted by CuI complexes with triazamacrocyclic ligands

Importance of the basis set for the spin-state energetics of iron complexes

Theoretical study of the hydroxylation of phenols mediated by an end-on bound superoxo copper(II) complex

Facile C−H Bond Cleavage via a Proton-Coupled Electron Transfer Involving a C−H···CuII Interaction

All-metal aromatic clusters M4 2- (M = B, Al, and Ga). Are π-electrons distortive or not?

Inter- and intramolecular dispersion interactions

Atomic radii in molecules for use in a polarizable force field

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Design of dinuclear copper species with carboranylcarboxylate ligands: study of their steric and electronic effects

Intramolecular [2+2+2] cycloaddition reactions of Yne-ene-yne and Yne-yne-ene enediynes catalysed by Rh I: Experimental and theoretical mechanistic studies

Description and solution of an unreported intrinsic bias in photon mapping density estimation with constant kernel

Solvent effects on hydrogen bonds in Watson-Crick, mismatched, and modified DNA base pairs

Role of hyperconjugation in the 1,2-shift reactivity of bicyclo[2.1.0]pentane and cyclopropane radical cations: A computational study

Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm

Full Exploration of the Diels–Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster

O-O bond formation mediated by a hexanuclear iron complex supported on a stannoxane core

The linear response kernel of conceptual DFT as a measure of aromaticity

On the diffusion algorithm for density-equalizing maps with piecewise constant initial data

Density functional study on UV/VIS spectra of copper-protein active sites: the effect of mutations

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On the electronic structure of second generation Hoveyda-Grubbs alkene metathesis precursors

Chemical Shifts in Nucleic Acids Studied by Density Functional Theory Calculations and Comparison with Experiment

Direct detection of key intermediates in rhodium(I)-catalyzed [2+2+2] cycloadditions of alkynes by ESI-MS

Exploring new generations of ruthenium olefin metathesis catalysts: the reactivity of a bis-ylidene ruthenium complex by DFT

Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide