Lista de obras - Sílvia Osuna Oliveras - Dominio Público Uruguay

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

artículo científico publicado en 2013

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

artículo científico publicado en 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

artículo científico publicado en 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.

artículo científico publicado en 2015

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

artículo científico publicado en 2008

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

artículo científico publicado en 2009

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

artículo científico publicado en 2020

Computational tools for the evaluation of laboratory-engineered biocatalysts

artículo científico publicado en 2016

Confined organization of fullerene units along high polymer chains

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

artículo científico publicado en 2013

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

artículo científico publicado en 2009

Deciphering the Allosterically Driven Conformational Ensemble in Tryptophan Synthase Evolution

artículo científico publicado en 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

artículo científico publicado en 2009

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

artículo científico publicado en 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

artículo científico publicado en 2022

Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes ⬇️

artículo científico publicado el 25 de marzo de 2011

Editorial (Hot Topic: Nanoreactors and Molecular Prisons)

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

artículo científico publicado en 2017

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

artículo científico publicado el 3 de enero de 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.

artículo científico publicado en 2014

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

artículo científico publicado en 2018

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

artículo científico publicado en 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

artículo científico publicado en 2017

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

artículo científico publicado en 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.

artículo científico publicado en 2012

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

artículo científico publicado en 2009

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

artículo científico publicado en 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

artículo científico publicado en 2017

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

artículo científico publicado en 2014

Local Aromaticity of Pristine and Fluorinated Carbon Nanotubes

artículo científico publicado en 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

artículo científico publicado en 2015

Mutational Analysis of Linalool Dehydratase Isomerase Suggests That Alcohol and Alkene Transformations Are Catalyzed Using Noncovalent Mechanisms

On the mechanism of action of fullerene derivatives in superoxide dismutation

artículo científico publicado en 2010

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

artículo científico publicado en 2008

Origins of stereoselectivity in evolved ketoreductases

artículo científico publicado en 2015

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

artículo científico publicado en 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 ⬇️

artículo científico publicado en 2017

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

artículo científico publicado en 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).

artículo científico publicado en 2009

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

artículo científico publicado en 2016

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

artículo científico publicado en 2009

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

artículo científico publicado en 2009

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

artículo científico publicado en 2017

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

artículo científico publicado en 2018

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

artículo científico publicado en 2013

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

artículo científico publicado en 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.

artículo científico publicado en 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

artículo científico publicado en 2009

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 ⬇️

artículo científico publicado el 19 de abril de 2012

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

artículo científico publicado en 2012

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

artículo científico publicado en 2016

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

artículo científico publicado el 25 de noviembre de 2010

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

artículo científico publicado en 2014

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

artículo científico publicado en 2014

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

artículo científico publicado en 2013

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

artículo científico publicado en 2014

Lista de obras de Sílvia Osuna Oliveras

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

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

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

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.

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

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

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

Computational tools for the evaluation of laboratory-engineered biocatalysts

Confined organization of fullerene units along high polymer chains

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

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

Deciphering the Allosterically Driven Conformational Ensemble in Tryptophan Synthase Evolution

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

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

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

Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes ⬇️

Editorial (Hot Topic: Nanoreactors and Molecular Prisons)

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

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

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

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

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

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

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

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

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.

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

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

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

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

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

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

Local Aromaticity of Pristine and Fluorinated Carbon Nanotubes

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

Mutational Analysis of Linalool Dehydratase Isomerase Suggests That Alcohol and Alkene Transformations Are Catalyzed Using Noncovalent Mechanisms

On the mechanism of action of fullerene derivatives in superoxide dismutation

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

Origins of stereoselectivity in evolved ketoreductases

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

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

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

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

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).

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

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

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

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

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

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

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

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

Sponge-like molecular cage for purification of fullerenes.

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

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

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 ⬇️

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

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

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

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

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

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

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