Search filters

List of works by 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

scientific article published on September 2010

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

scientific article published on 14 January 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

scientific article

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

scientific article

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

scientific article published in August 2003

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

scientific article published on 7 February 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

scientific article

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

scientific article

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

scientific article published on 11 June 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

scientific article

Computational study of the synthesis of benzoin derivatives from benzil

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

scientific article

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

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

scientific article published on 01 October 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.

scientific article published in July 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.

scientific article published in February 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

scientific article published on 16 January 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

scientific article

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

scientific article published on 5 December 2007

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

Elimination of water from the carboxyl group of GlyGlyH+.

scientific article published in October 2003

Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA-1

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

scientific article published on 01 March 2020

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

scientific article published on 01 April 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

scientific article published in 2018

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

scientific article published on 22 May 2012

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

scientific article

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

scientific article

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

scientific article published on 27 March 2007

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

scientific article published on 01 December 2020

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

scientific article published on September 2009

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

scientific article published on 01 September 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

scientific article published in September 2005

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

scientific article published in July 2003

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

scientific article published on 11 July 2012

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

scientific article published on 13 June 2007

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

scientific article published on 01 January 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

scientific article published on 11 October 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

scientific article published in July 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

scientific article published on 20 March 2020

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

scientific article

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

Solvent effects on glycine II. Water-assisted tautomerization

scientific article published in April 2004

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

scientific article published in November 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

scientific article published on 13 September 2012

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

scientific article published on 23 January 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

scientific article published on 01 April 1991

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

scientific article published on 01 October 2014

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

scientific article

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

scientific article

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

article

Understanding the mode of action of ThDP in benzoylformate decarboxylase

scientific article published in January 2010

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

scientific article published in March 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

scientific article published on 03 February 2015

Paulina is supported by:

About Paulina

Help