Browsing by Author "Osuna Oliveras, Sílvia"
orcId Osuna Oliveras, Sílvia​ researcherId Osuna Oliveras, Sílvia​ scopusId Osuna Oliveras, Sílvia​ ​

Theoretical studies of the exohedral reactivity of fullerene compounds

Thesis open access ​

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Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes

The reactivity of endohedral fullerenes: What can be learnt from computational studies?

Regioselectividad en fullerenos, una visión computacional

The Exohedral Diels–Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison with D3h-C78 and M3N@D3h-C78 (M=Sc and Y) Reactivity

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 Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes

Electrochemical control of the regioselectivity in the exohedral functionalization of C60: The role of aromaticity

Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts

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

Maximum aromaticity as a guiding principle for the most suitable hosting cages in endohedral metallofullerenes

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

Why bistetracenes are much less reactive than pentacenes in Diels-Alder reactions with fullerenes

The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes

Sponge-like molecular cage for purification of fullerenes

Essential factors for control of the equilibrium in the reversible rearrangement of M3N@Ih-C80 fulleropyrrolidines: Exohedral functional groups versus endohedral metal clusters

Enantiospecific cis-trans isomerization in chiral fulleropyrrolidines: Hydrogen-bonding assistance in the carbanion stabilization in H2O@C60

Interplay between R513 methylation and S516 phosphorylation of the cardiac voltage-gated sodium channel

Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT study

Endohedral metal-induced regioselective formation of bis-prato adduct of Y3N@ Ih-C80 and Gd3N@ Ih-C80

Molecular dynamics explorations of active site structure in designed and evolved enzymes

Bis-1,3-dipolar Cycloadditions on Endohedral Fullerenes M3N@Ih‑C80 (M = Sc, Lu): Remarkable Endohedral-Cluster Regiochemical Control

Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C2v-C82

The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes