ListarPublicacions de projectes del 7è Programa Marc de la UE por tema "Density functionals"

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

The Mechanism of Stereospecific CH Oxidation by Fe(Pytacn) Complexes: Bioinspired Non-Heme Iron Catalysts Containing cis-Labile Exchangeable Sites

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

Catalytic role of nickel in the decarbonylative addition of phthalimides to alkynes

Benchmark calculations of metal carbonyl cations: Relativistic vs. electron correlation effects

Self-Assembled Tetragonal Prismatic Molecular Cage Highly Selective for Anionic π Guests

Density functional study of ternary FexCoy Niz (x + y + z = 7) clusters

How does the addition of steric hindrance to a typical N-heterocyclic carbene ligand affect catalytic activity in olefin metathesis?

A complete guide on the influence of metal clusters in the diels-alder regioselectivity of Ih-C80 endohedral metallofullerenes

Bifunctional (cyclopentadienone)iron-tricarbonyl complexes: Synthesis, computational studies and application in reductive amination

Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom

Unraveling the mechanism of water oxidation catalyzed by nonheme iron complexes

Comparing Ru and Fe-catalyzed olefin metathesis

Exploring the potential energy surface of E2P4 clusters (E=Group 13 element): The quest for inverse carbon-free sandwiches

How phenyl makes a difference: Mechanistic insights into the ruthenium(ii)-catalysed isomerisation of allylic alcohols

Aryl-copper(III)-acetylides as key intermediates in Csp2-C sp model couplings under mild conditions

Insights into the decomposition of olefin metathesis precatalysts

The 'innocent' role of Sc3+ on a non-heme Fe catalyst in an O2 environment

Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations

Environmental friendly Fe substitutive of Ru in water oxidation catalysis

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Dinuclear ru-aqua complexes for selective epoxidation catalysis based on supramolecular substrate orientation effects

The activation mechanism of Fe-based olefin metathesis catalysts

Supramolecular water oxidation with rubda-based catalysts