Lista de obras - Viktorya Aviyente - Dominio Público Uruguay

2-Nitroethanal conformations in solution: AnAb initio SCRF study

A Computational Study on the Substituent Effect of Diallylamine Monomers in Their Cyclopolymerization Reactions

A Theoretical Study of the Mechanism of the Desymmetrization of Cyclic meso-Anhydrides by Chiral Amino Alcohols

artículo científico publicado en 2010

A blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approach

artículo científico publicado en 2020

A computational approach to the free radical polymerization kinetics of alkyl α-hydroxymethacrylate monomers: A structure-reactivity relationship

A computational approach to the polymerizabilities of diallylamines

A computational approach to the synthesis of dirithromycin

artículo científico publicado en 2004

A computational study on the reactivity enhancement in the free radical polymerization of alkyl α-hydroxymethacrylate and acrylate derivatives

A quantum mechanical approach to the kinetics of the hydrogen abstraction reaction H2O2 +•OH → HO2 + H2O

A study on the structures of the substituted (aminomethyl)lithium and (thiomethyl)lithium compounds

artículo científico publicado en 2002

A theoretical study on the mechanism of the cyclopolymerization of diallyl monomers.

artículo científico publicado en 2003

Activity of Topotecan toward the DNA/Topoisomerase I Complex: A Theoretical Rationalization.

artículo científico publicado en 2018

An ab initio study of the formation of alkoxy radicals by reactions of simple alkenes with the OH radical

article published in 2001

Barriers to internal rotation around the C-N bond in 3-(o-aryl)-5-methyl-rhodanines using NMR spectroscopy and computational studies. Electron density topological analysis of the transition states

artículo científico publicado en 2004

Causation in a cascade: the origins of selectivities in intramolecular nitrone cycloadditions

artículo científico publicado en 2012

Cinchona Alkaloid Catalyzed Asymmetric Desymmetrization ofmeso-Cyclic Anhydrides: The Origins of Stereoselectivity

Claisen rearrangement of aliphatic allyl vinyl ethers in the presence of copper(II) bisoxazoline

artículo científico publicado en 2008

Computational Insight into the Explosive Detection Mechanisms in Silafluorene- and Silole-Containing Photoluminescent Polymers

Computational Study of Photo-oxidative Degradation Mechanisms of Boron-Containing Oligothiophenes

scientific article published on 07 February 2020

Computational study of factors controlling the boat and chair transition states of Ireland-Claisen rearrangements

artículo científico publicado en 2010

Computational study of the synthesis of benzoin derivatives from benzil

Computational study on nonenzymatic peptide bond cleavage at asparagine and aspartic acid

artículo científico publicado en 2008

Conformational equilibria of α-substituted carbonyl compounds. Study of solvent effects

Conformational properties of amphotericin B amide derivatives--impact on selective toxicity

artículo científico publicado en 2000

Coupling of structural fluctuations to deamidation reaction in triosephosphate isomerase by Gaussian network model

article

Cyclopolymerization reactions of diallyl monomers: exploring electronic and steric effects using DFT reactivity indices.

artículo científico publicado en 2009

DFT Study on the Propagation Kinetics of Free-Radical Polymerization of α-Substituted Acrylates

Deamidation of asparagine residues: direct hydrolysis versus succinimide-mediated deamidation mechanisms.

artículo científico publicado en 2009

Density Functional Theory Study of Free-Radical Polymerization of Acrylates and Methacrylates: Structure−Reactivity Relationship

Design of donor-acceptor copolymers for organic photovoltaic materials: a computational study

artículo científico publicado en 2018

Detection of Nitroaromatic Explosives Based on Fluorescence Quenching of Silafluorene- and Silole-Containing Polymers: A Time-Dependent Density Functional Theory Study

Effect of Lewis acid catalysts on Diels-Alder and hetero-Diels-Alder cycloadditions sharing a common transition state

artículo científico publicado en 2008

Effect of cooperative hydrogen bonding in azo-hydrazone tautomerism of azo dyes

artículo científico publicado en 2007

Electrostatic solvent effects on the conversion of substituted carbonyl oxides to dioxiranes

Elimination of water from the carboxyl group of GlyGlyH+.

artículo científico publicado en 2003

Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA-1

Elucidation of the atroposelectivity in the synthesis of axially chiral thiohydantoin derivatives

artículo científico publicado en 2020

Experimental and Modeling Approach to Decolorization of Azo Dyes by Ultrasound: Degradation of the Hydrazone Tautomer

artículo científico publicado en 2005

Free radical polymerization of ethyl methacrylate and ethyl α-hydroxy methacrylate: A computational approach to the propagation kinetics

Hybrid Usage of Computational Tools in Drug Synthesis

Influence of odd–even effect and intermolecular interactions in 2D molecular layers of bisamide organogelators

artículo científico publicado en 2018

Initiation of the Reaction of Deamidation in Triosephosphate Isomerase: Investigations by Means of Molecular Dynamics Simulations

artículo científico publicado en 2012

Interpretation of hydrogen bonding in the weak and strong regions using conceptual DFT descriptors

artículo científico publicado en 2006

Kinetic energy release measurements with an ion trapping device and time-resolved ion momentum spectrometry (trims)

Lead tetraacetate mediated one-pot multistage transformations: theoretical studies on the diverging behavior in the Hajos-Parrish and Wieland-Miescher series

artículo científico publicado en 2002

Lewis acid catalysis alters the shapes and products of bis-pericyclic Diels-Alder transition states

artículo científico publicado en 2007

Local vibrational mode analysis of ion-solvent and solvent-solvent interactions for hydrated Ca<sup>2+</sup> clusters

artículo científico publicado en 2020

Mechanism and selectivity of cinchona alkaloid catalyzed [1,3]-shifts of allylic trichloroacetimidates

artículo científico publicado en 2009

Modeling the Effect of Substitution on the Pb(OAc)4Mediated Oxidative Cleavage of Steroidal 1,2-Diols

artículo científico publicado en 2005

Modeling the Oxidative Degradation of Azo Dyes: A Density Functional Theory Study

Modeling the Solvent Effect on the Tacticity in the Free Radical Polymerization of Methyl Methacrylate

Modeling the Substituent Effect on the Oxidative Degradation of Azo Dyes

Modeling the cyclopolymerization of diallyl ether and methyl α-[(allyloxy)methyl]acrylate

Modeling the deamidation of asparagine residues via succinimide intermediates

Modeling the stereoselectivity of the Johnson-Claisen rearrangements in the Danishefsky synthesis of gelsemine

artículo científico publicado en 2005

Modelling the hydrolysis of succinimide: formation of aspartate and reversible isomerization of aspartic acid via succinimide

artículo científico publicado en 2003

Molecular Docking Study Based on Pharmacophore Modeling for Novel PhosphodiesteraseIV Inhibitors.

artículo científico publicado en 2012

Origin of diastereoselectivity in the synthesis of chiral bicyclic lactams: pi-facial selective attack of singlet oxygen induced by hindered internal rotation

artículo científico publicado en 2007

Origins of Boat or Chair Preferences in the Ireland−Claisen Rearrangements of Cyclohexenyl Esters: A Theoretical Study

artículo científico publicado en 2003

Origins of the deamidation in peptides and TPI

Origins of the diastereoselectivity in hydrogen bonding directed Diels–Alder reactions of chiral dienes with achiral dienophiles: a computational study

artículo científico publicado en 2011

Origins of the solvent effect on the propagation kinetics of acrylic acid and methacrylic acid

Oxygen donor potential of carbonyl oxide and dioxirane: a DFT study

Peptide nanotube formation: a crystal growth process

Reaction mechanism of deamidation of asparaginyl residues in peptides: effect of solvent molecules

artículo científico publicado en 2006

Relationship Between the Free Radical Polymerization Rates of Methacrylates and the Chemical Properties of their Monomeric Radicals

Selectivity in the aggregates of the chiral organolithiumN-Boc-2-lithiopiperidine with a chiral ligand: a DFT study

Solvent Effects on Thiol-Ene Kinetics and Reactivity of Carbon and Sulfur Radicals

artículo científico publicado en 2020

Solvent effect on the synthesis of clarithromycin: a molecular dynamics study

artículo científico publicado en 2004

Solvent effects on free-radical copolymerization of styrene and 2-hydroxyethyl methacrylate: a DFT study

Solvent effects on glycine II. Water-assisted tautomerization

artículo científico publicado en 2004

Solvent effects on glycine. I. A supermolecule modeling of tautomerization via intramolecular proton transfer

artículo científico publicado en 2003

Solvent effects on glycine. I. A supermolecule modeling of tautomerization via intramolecular proton transfer

Solvent-Catalyzed Ring-Chain-Ring Tautomerization in Axially Chiral Compounds

artículo científico publicado en 2012

Sonochemical degradation of diclofenac: byproduct assessment, reaction mechanisms and environmental considerations

artículo científico publicado en 2014

Structures and reactivity of gaseous glycine and its derivatives

Synthesis and modeling of new phosphorus-containing acrylates

Tandem mass spectrometry studies of acetone and acetone/water cluster ions

artículo científico publicado en 1991

The origin of exo-stereoselectivity of norbornene in hetero Diels–Alder reactions

artículo científico publicado en 2014

Theoretical study of factors controlling rates of cyclization of radical intermediates from diallylamine and diallylammonium monomers in radical polymerizations

artículo científico publicado en 2002

Theoretical study of hydrogen abstraction from dimethyl ether and methyl tert-butyl ether by hydroxyl radicalElectronic supplementary information (ESI) available: optimized structural parameters, energies, zero point energies and dipole moments for r

Theoretical study of isomeric clusters of protonated acetone

Theoretical study of selective methylation in the synthesis of azithromycin

artículo científico publicado en 2004

Understanding the Impact of Thiophene/Furan Substitution on Intrinsic Charge-Carrier Mobility

article

Understanding the mode of action of ThDP in benzoylformate decarboxylase

artículo científico publicado en 2010

Understanding the stereoselection induced by chiral anthracene templates in Diels-Alder cycloaddition: a DFT study.

artículo científico publicado en 2009

Why Does Asn71 Deamidate Faster Than Asn15 in the Enzyme Triosephosphate Isomerase? Answers from Microsecond Molecular Dynamics Simulation and QM/MM Free Energy Calculations

artículo científico publicado en 2015

Lista de obras de Viktorya Aviyente

2-Nitroethanal conformations in solution: AnAb initio SCRF study

A Computational Study on the Substituent Effect of Diallylamine Monomers in Their Cyclopolymerization Reactions

A Theoretical Study of the Mechanism of the Desymmetrization of Cyclic meso-Anhydrides by Chiral Amino Alcohols

A blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approach

A computational approach to the free radical polymerization kinetics of alkyl α-hydroxymethacrylate monomers: A structure-reactivity relationship

A computational approach to the polymerizabilities of diallylamines

A computational approach to the synthesis of dirithromycin

A computational study on the reactivity enhancement in the free radical polymerization of alkyl α-hydroxymethacrylate and acrylate derivatives

A quantum mechanical approach to the kinetics of the hydrogen abstraction reaction H2O2 +•OH → HO2 + H2O

A study on the structures of the substituted (aminomethyl)lithium and (thiomethyl)lithium compounds

A theoretical study on the mechanism of the cyclopolymerization of diallyl monomers.

Activity of Topotecan toward the DNA/Topoisomerase I Complex: A Theoretical Rationalization.

An ab initio study of the formation of alkoxy radicals by reactions of simple alkenes with the OH radical

Barriers to internal rotation around the C-N bond in 3-(o-aryl)-5-methyl-rhodanines using NMR spectroscopy and computational studies. Electron density topological analysis of the transition states

Causation in a cascade: the origins of selectivities in intramolecular nitrone cycloadditions

Cinchona Alkaloid Catalyzed Asymmetric Desymmetrization ofmeso-Cyclic Anhydrides: The Origins of Stereoselectivity

Claisen rearrangement of aliphatic allyl vinyl ethers in the presence of copper(II) bisoxazoline

Computational Insight into the Explosive Detection Mechanisms in Silafluorene- and Silole-Containing Photoluminescent Polymers

Computational Study of Photo-oxidative Degradation Mechanisms of Boron-Containing Oligothiophenes

Computational study of factors controlling the boat and chair transition states of Ireland-Claisen rearrangements

Computational study of the synthesis of benzoin derivatives from benzil

Computational study on nonenzymatic peptide bond cleavage at asparagine and aspartic acid

Conformational equilibria of α-substituted carbonyl compounds. Study of solvent effects

Conformational properties of amphotericin B amide derivatives--impact on selective toxicity

Coupling of structural fluctuations to deamidation reaction in triosephosphate isomerase by Gaussian network model

Cyclopolymerization reactions of diallyl monomers: exploring electronic and steric effects using DFT reactivity indices.

DFT Study on the Propagation Kinetics of Free-Radical Polymerization of α-Substituted Acrylates

Deamidation of asparagine residues: direct hydrolysis versus succinimide-mediated deamidation mechanisms.

Density Functional Theory Study of Free-Radical Polymerization of Acrylates and Methacrylates: Structure−Reactivity Relationship

Design of donor-acceptor copolymers for organic photovoltaic materials: a computational study

Detection of Nitroaromatic Explosives Based on Fluorescence Quenching of Silafluorene- and Silole-Containing Polymers: A Time-Dependent Density Functional Theory Study

Effect of Lewis acid catalysts on Diels-Alder and hetero-Diels-Alder cycloadditions sharing a common transition state

Effect of cooperative hydrogen bonding in azo-hydrazone tautomerism of azo dyes

Electrostatic solvent effects on the conversion of substituted carbonyl oxides to dioxiranes

Elimination of water from the carboxyl group of GlyGlyH+.

Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA-1

Elucidation of the atroposelectivity in the synthesis of axially chiral thiohydantoin derivatives

Experimental and Modeling Approach to Decolorization of Azo Dyes by Ultrasound: Degradation of the Hydrazone Tautomer

Free radical polymerization of ethyl methacrylate and ethyl α-hydroxy methacrylate: A computational approach to the propagation kinetics

Hybrid Usage of Computational Tools in Drug Synthesis

Influence of odd–even effect and intermolecular interactions in 2D molecular layers of bisamide organogelators

Initiation of the Reaction of Deamidation in Triosephosphate Isomerase: Investigations by Means of Molecular Dynamics Simulations

Interpretation of hydrogen bonding in the weak and strong regions using conceptual DFT descriptors

Kinetic energy release measurements with an ion trapping device and time-resolved ion momentum spectrometry (trims)

Lead tetraacetate mediated one-pot multistage transformations: theoretical studies on the diverging behavior in the Hajos-Parrish and Wieland-Miescher series

Lewis acid catalysis alters the shapes and products of bis-pericyclic Diels-Alder transition states

Local vibrational mode analysis of ion-solvent and solvent-solvent interactions for hydrated Ca<sup>2+</sup> clusters

Mechanism and selectivity of cinchona alkaloid catalyzed [1,3]-shifts of allylic trichloroacetimidates

Modeling the Effect of Substitution on the Pb(OAc)4Mediated Oxidative Cleavage of Steroidal 1,2-Diols

Modeling the Oxidative Degradation of Azo Dyes: A Density Functional Theory Study

Modeling the Solvent Effect on the Tacticity in the Free Radical Polymerization of Methyl Methacrylate

Modeling the Substituent Effect on the Oxidative Degradation of Azo Dyes

Modeling the cyclopolymerization of diallyl ether and methyl α-[(allyloxy)methyl]acrylate

Modeling the deamidation of asparagine residues via succinimide intermediates

Modeling the stereoselectivity of the Johnson-Claisen rearrangements in the Danishefsky synthesis of gelsemine

Modelling the hydrolysis of succinimide: formation of aspartate and reversible isomerization of aspartic acid via succinimide

Molecular Docking Study Based on Pharmacophore Modeling for Novel PhosphodiesteraseIV Inhibitors.

Origin of diastereoselectivity in the synthesis of chiral bicyclic lactams: pi-facial selective attack of singlet oxygen induced by hindered internal rotation

Origins of Boat or Chair Preferences in the Ireland−Claisen Rearrangements of Cyclohexenyl Esters: A Theoretical Study

Origins of the deamidation in peptides and TPI

Origins of the diastereoselectivity in hydrogen bonding directed Diels–Alder reactions of chiral dienes with achiral dienophiles: a computational study

Origins of the solvent effect on the propagation kinetics of acrylic acid and methacrylic acid

Oxygen donor potential of carbonyl oxide and dioxirane: a DFT study

Peptide nanotube formation: a crystal growth process

Reaction mechanism of deamidation of asparaginyl residues in peptides: effect of solvent molecules

Relationship Between the Free Radical Polymerization Rates of Methacrylates and the Chemical Properties of their Monomeric Radicals

Selectivity in the aggregates of the chiral organolithiumN-Boc-2-lithiopiperidine with a chiral ligand: a DFT study

Solvent Effects on Thiol-Ene Kinetics and Reactivity of Carbon and Sulfur Radicals

Solvent effect on the synthesis of clarithromycin: a molecular dynamics study

Solvent effects on free-radical copolymerization of styrene and 2-hydroxyethyl methacrylate: a DFT study

Solvent effects on glycine II. Water-assisted tautomerization

Solvent effects on glycine. I. A supermolecule modeling of tautomerization via intramolecular proton transfer

Solvent effects on glycine. I. A supermolecule modeling of tautomerization via intramolecular proton transfer

Solvent-Catalyzed Ring-Chain-Ring Tautomerization in Axially Chiral Compounds

Sonochemical degradation of diclofenac: byproduct assessment, reaction mechanisms and environmental considerations

Structures and reactivity of gaseous glycine and its derivatives

Synthesis and modeling of new phosphorus-containing acrylates

Tandem mass spectrometry studies of acetone and acetone/water cluster ions

The origin of exo-stereoselectivity of norbornene in hetero Diels–Alder reactions