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

Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes

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

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

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

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

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

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

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

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

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

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

(4+2) and (2+2) Cycloadditions of Benzyne to C60 and Zig-Zag Single-Walled Carbon Nanotubes: The Effect of the Curvature