List of works by Sílvia Osuna Oliveras

A complete guide on the influence of metal clusters in the Diels-Alder regioselectivity of I(h)-C80 endohedral metallofullerenes

scientific article

Acceleration of an aromatic Claisen rearrangement via a designed spiroligozyme catalyst that mimics the ketosteroid isomerase catalytic dyad

scientific article published on 27 February 2014

Are nucleus-independent (NICS) and 1 H NMR chemical shifts good indicators of aromaticity in π-stacked polyfluorenes?

Aromatic Claisen Rearrangements of O-prenylated tyrosine and model prenyl aryl ethers: Computational study of the role of water on acceleration of Claisen rearrangements

scientific article published on May 2013

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

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

scientific article

Chemical reactivity of D3h C78 (metallo)fullerene: regioselectivity changes induced by Sc3N encapsulation

scientific article published on 16 April 2008

Competitive retro-cycloaddition reaction in fullerene dimers connected through pyrrolidinopyrazolino rings.

scientific article published in November 2009

Computational NMR Spectra of o-Benzyne and Stable Guests and Their Hemicarceplexes

scientific article published on 24 January 2020

Computational tools for the evaluation of laboratory-engineered biocatalysts

scientific article published on 4 November 2016

Confined organization of fullerene units along high polymer chains

Covalently patterned graphene surfaces by a force-accelerated Diels-Alder reaction

scientific article

Cycloaddition reactions of butadiene and 1,3-dipoles to curved arenes, fullerenes, and nanotubes: theoretical evaluation of the role of distortion energies on activation barriers

scientific article published in December 2009

Deciphering the Allosterically Driven Conformational Ensemble in Tryptophan Synthase Evolution

scientific article published on 09 August 2019

Density Functional Study of the [2+2+2] Cyclotrimerization of Acetylene Catalyzed by Wilkinson’s Catalyst, RhCl(PPh3)3

Diels-Alder reaction between cyclopentadiene and C60: an analysis of the performance of the ONIOM method for the study of chemical reactivity in fullerenes and nanotubes

scientific article published in September 2009

Diels-Alder reactions of graphene: computational predictions of products and sites of reaction.

scientific article published on 11 November 2013

Discovery and In Vivo Proof of Concept of a Highly Potent Dual Inhibitor of Soluble Epoxide Hydrolase and Acetylcholinesterase for the Treatment of Alzheimer's Disease

scientific article published on 10 March 2022

Dispersion corrections essential for the study of chemical reactivity in fullerenes

scientific article published on 25 March 2011

Editorial (Hot Topic: Nanoreactors and Molecular Prisons)

Effect of incarcerated HF on the exohedral chemical reactivity of HF@C60.

scientific article

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

scientific article published on 3 January 2013

Enantiospecific cis–trans Isomerization in Chiral Fulleropyrrolidines: Hydrogen-Bonding Assistance in the Carbanion Stabilization in H2O@C60

scientific article published on 17 January 2015

Endohedral metal-induced regioselective formation of bis-Prato adduct of Y3N@I(h)-C80 and Gd3N@I(h)-C80.

scientific article published on 30 December 2014

Epoxide Hydrolase Conformational Heterogeneity for the Resolution of Bulky Pharmacologically Relevant Epoxide Substrates

scientific article published on 25 May 2018

Essential Factors for Control of the Equilibrium in the Reversible Rearrangement of M3N@Ih-C80Fulleropyrrolidines: Exohedral Functional Groups versus Endohedral Metal Clusters

scientific article published on 05 September 2014

Exploring the Conversion of a d -Sialic Acid Aldolase into a l -KDO Aldolase

Exploring the origins of selectivity in soluble epoxide hydrolase from Bacillus megaterium

scientific article published on 13 October 2017

Exploring the reversal of enantioselectivity on a zinc-dependent alcohol dehydrogenase

scientific article published on 24 April 2017

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

Full exploration of the Diels-Alder cycloaddition on metallofullerenes M3N@C80 (M = Sc, Lu, Gd): the D(5h) versus I(h) isomer and the influence of the metal cluster.

scientific article published on 12 June 2012

H-bond-assisted regioselective (cis-1) intramolecular nucleophilic addition of the hydroxyl group to [60]fullerene

scientific article published in February 2009

Hidden Conformations in Aspergillus niger Monoamine Oxidase are Key for Catalytic Efficiency

scientific article published on 24 January 2019

Hidden Conformations in Aspergillus niger Monoamine Oxidase are Key for Catalytic Efficiency

Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation

article

Inducing high activity of a thermophilic enzyme at ambient temperatures by directed evolution

scientific article published on 10 August 2017

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

scientific article

Local Aromaticity of Pristine and Fluorinated Carbon Nanotubes

scientific article published on 01 October 2009

Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes

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

scientific article published on 4 March 2015

On the mechanism of action of fullerene derivatives in superoxide dismutation

scientific article

On the mechanism of the thermal retrocycloaddition of pyrrolidinofullerenes (retro-Prato reaction)

scientific article

Origins of stereoselectivity in evolved ketoreductases

scientific article

Pervasive cooperative mutational effects on multiple catalytic enzyme traits emerge via long-range conformational dynamics

scientific article published in 2021

Product formation in the Prato reaction on Sc3N@D5h-C80: preference for [5,6]-bonds, and not pyracylenic bonds

Protein-directed crystalline 2D fullerene assemblies

scientific article published on 08 January 2020

Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures ⬇️

scientific article published on 29 March 2017

Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C 2v -C82

scientific article published on 16 March 2016

Reaction Mechanisms for Graphene and Carbon Nanotube Fluorination

Reactivity and regioselectivity of noble gas endohedral fullerenes Ng@C(60) and Ng(2)@C(60) (Ng=He-Xe).

scientific article published in December 2009

Reactivity of Single-Walled Carbon Nanotubes in the Diels-Alder Cycloaddition Reaction: Distortion-Interaction Analysis along the Reaction Pathway.

scientific article published on 28 July 2016

Regioselective intramolecular nucleophilic addition of alcohols to C60: one-step formation of a cis-1 bicyclic-fused fullerene.

scientific article published in August 2009

Rhodium(I)-Catalysed Intramolecular [2+2+2] Cyclotrimerisations of 15-, 20- and 25-Membered Azamacrocycles: Experimental and Theoretical Mechanistic Studies

scientific article published on 01 January 2009

Role of Conformational Dynamics in the Evolution of Retro-Aldolase Activity

scientific article published on 3 November 2017

Role of conformational dynamics in the evolution of novel enzyme function.

scientific article published in June 2018

Scalable and selective dispersion of semiconducting arc-discharged carbon nanotubes by dithiafulvalene/thiophene copolymers for thin film transistors

scientific article published on 22 February 2013

Self-assembled tetragonal prismatic molecular cage highly selective for anionic π guests.

scientific article published on 4 December 2012

Site-Selectivity of Prato Additions to C70: Experimental and Theoretical Studies of a New Thermodynamic Product at the dd-[5,6]-Junction

scientific article published on 14 June 2019

Sponge-like molecular cage for purification of fullerenes.

scientific article published on 26 November 2014

Structures of Gd3N@C80 Prato Bis-Adducts: Crystal Structure, Thermal Isomerization, and Computational Study

scientific article published on 05 July 2019

The Diels-Alder reaction on endohedral Y3N@C78: the importance of the fullerene strain energy

scientific article published in January 2009

The Exohedral Diels-Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison withD3h-C78and M3N@D3h-C78(M=Sc and Y) Reactivity

scholarly article by Marc Garcia-Borràs et al published 19 April 2012 in Chemistry—A European Journal

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

scientific article published on 6 April 2012

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

scientific article published on 14 January 2016

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

scientific article published on November 25, 2010

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

scientific article published on July 2014

The role of distant mutations and allosteric regulation on LovD active site dynamics

scientific article

The roles of counterion and water in a stereoselective cysteine-catalyzed Rauhut-Currier reaction: a challenge for computational chemistry

scientific article published on 03 September 2013

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

scientific article

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