Lista de obras - Khurshid Ayub - Dominio Público Uruguay

A new rosane-type diterpenoid from Stachys parviflora and its density functional theory studies

artículo científico publicado en 2014

An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes.

artículo científico publicado en 2017

An accurate cost effective DFT approach to study the sensing behaviour of polypyrrole towards nitrate ions in gas and aqueous phases

artículo científico publicado en 2016

Antitussive Efficacy and Safety Profile of Ethyl Acetate Fraction of Terminalia chebula

artículo científico publicado en 2013

Aromaticity of azines through dyotropic double hydrogen transfer reaction

scientific article published on 07 June 2014

Benchmark DFT studies on C-CN homolytic cleavage and screening the substitution effect on bond dissociation energy

artículo científico publicado en 2019

Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M–O<sub>2</sub> Bond: A Key Step in Water Splitting Reactions

artículo científico publicado en 2022

Calculation Driven Synthesis of an Excellent Dihydropyrene Negative Photochrome and its Photochemical Properties

artículo científico publicado en 2011

Copper complexes of bioactive ligands with superoxide dismutase activity.

artículo científico publicado en 2013

Density functional theory and phytochemical study of Pistagremic acid

artículo científico publicado en 2013

Design of liquid crystals with "de Vries-like" properties: frustration between SmA- and SmC-promoting elements.

artículo científico publicado en 2010

Direct observation of diffuse cone behavior in de Vries smectic-A and -C phases of organosiloxane mesogens

artículo científico publicado en 2011

Efficient Synthesis of Novel Pyridine-Based Derivatives via Suzuki Cross-Coupling Reaction of Commercially Available 5-Bromo-2-methylpyridin-3-amine: Quantum Mechanical Investigations and Biological Activities.

artículo científico publicado en 2017

Electronic structure of polythiophene gas sensors for chlorinated analytes

scientific article published on 03 February 2020

Estimation of optical rotation of γ-alkylidenebutenolide, cyclopropylamine, cyclopropyl-methanol and cyclopropenone based compounds by a Density Functional Theory (DFT) approach.

artículo científico publicado en 2017

Facile synthesis of N- (4-bromophenyl)-1- (3-bromothiophen-2-yl)methanimine derivatives via Suzuki cross-coupling reaction: their characterization and DFT studies

scientific article published on 17 July 2018

Isolation, characterization and DFT studies of epoxy ring containing new withanolides from Withania coagulans Dunal

artículo científico publicado en 2019

Isolation, spectroscopic and density functional theory studies of 7-(4-methoxyphenyl)-9H-furo[2,3-f]chromen-9-one: a new flavonoid from the bark of Millettia ovalifolia

artículo científico publicado en 2015

Novel acridine-based thiosemicarbazones as 'turn-on' chemosensors for selective recognition of fluoride anion: a spectroscopic and theoretical study

artículo científico publicado en 2018

One Pot Selective Arylation of 2-Bromo-5-Chloro Thiophene; Molecular Structure Investigation via Density Functional Theory (DFT), X-ray Analysis, and Their Biological Activities

artículo científico publicado en 2016

One-pot synthesis of tetrazole-1,2,5,6-tetrahydronicotinonitriles and cholinesterase inhibition: Probing the plausible reaction mechanism via computational studies

artículo científico publicado en 2016

Palladium catalyzed synthesis and physical properties of indolo[2,3-b]quinoxalines

artículo científico publicado en 2014

Palladium(0) catalyzed Suzuki cross-coupling reaction of 2,5-dibromo-3-methylthiophene: selectivity, characterization, DFT studies and their biological evaluations.

artículo científico publicado en 2018

Photo-tunable linear and nonlinear optical response of cyclophanediene-dihydropyrene photoswitches

scientific article published on 04 February 2019

Phytochemical, spectroscopic and density functional theory study of Diospyrin, and non-bonding interactions of Diospyrin with atmospheric gases.

artículo científico publicado en 2015

Polyaniline emeraldine salt as selective electrochemical sensor for HBr over HCl: a systematic density functional theory study through oligomer approach

artículo científico publicado en 2020

Pyrrole versus quinoline formation in the palladium catalyzed reaction of 2-alkynyl-3-bromothiophenes and 2-alkynyl-3-bromofurans with anilines. A combined experimental and computational study

artículo científico publicado en 2012

Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study

artículo científico publicado en 2018

Spectroscopic and density functional theory studies of 5,7,3',5'-tetrahydroxyflavanone from the leaves of Olea ferruginea

artículo científico publicado en 2014

Spectroscopic and density functional theory studies of 7-hydroxy-3'-methoxyisoflavone: A new isoflavone from the seeds of Indigofera heterantha (Wall).

artículo científico publicado en 2015

Stable ion NMR and GIAO-DFT study of novel cations from 8,16-dicyano[2.2]metacyclophanedienes and from strategically substituted/benzannelated dihydropyrenes: charge-induced tropicity modulation and pi-switching.

artículo científico publicado en 2007

Syntheses of dihydropyrene-cyclophanediene negative photochromes containing internal alkenyl and alkynyl groups and comparison of their photochemical and thermochemical properties

artículo científico publicado en 2014

Synthesis biological screening and molecular docking studies of some tin (IV) Schiff base adducts.

artículo científico publicado en 2016

Synthesis of 2,6-disubstituted tetrahydroazulene derivatives ⬇️

artículo científico publicado el 4 de mayo de 2012

Synthesis, Crystal Structures and Spectroscopic Properties of Triazine-Based Hydrazone Derivatives; A Comparative Experimental-Theoretical Study

artículo científico publicado en 2015

Synthesis, Density Functional Theory (DFT), Urease Inhibition and Antimicrobial Activities of 5-Aryl Thiophenes Bearing Sulphonylacetamide Moieties.

artículo científico publicado en 2015

Synthesis, Spectral Characterization and Fluorescent Assessment of 1,3,5-Triaryl-2-pyrazoline Derivatives: Experimental and Theoretical Studies

artículo científico publicado en 2016

Synthesis, crystal structure, spectroscopic and density functional theory (DFT) study of N-[3-anthracen-9-yl-1-(4-bromo-phenyl)-allylidene]-N-benzenesulfonohydrazine

artículo científico publicado en 2015

Synthesis, molecular structure, quantum mechanical studies and urease inhibition assay of two new isatin derived sulfonylhydrazides

scholarly article by Muhammad Arshad et al published April 2017 in Journal of Molecular Structure

Theoretical insights into thermal cyclophanediene to dihydropyrene electrocyclic reactions; a comparative study of Woodward Hoffmann allowed and forbidden reactions

artículo científico publicado en 2016

Towards thermally stable cyclophanediene-dihydropyrene photoswitches.

artículo científico publicado en 2015

Lista de obras de Khurshid Ayub

A new rosane-type diterpenoid from Stachys parviflora and its density functional theory studies

An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes.

An accurate cost effective DFT approach to study the sensing behaviour of polypyrrole towards nitrate ions in gas and aqueous phases

Antitussive Efficacy and Safety Profile of Ethyl Acetate Fraction of Terminalia chebula

Aromaticity of azines through dyotropic double hydrogen transfer reaction

Benchmark DFT studies on C-CN homolytic cleavage and screening the substitution effect on bond dissociation energy

Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M–O<sub>2</sub> Bond: A Key Step in Water Splitting Reactions

Calculation Driven Synthesis of an Excellent Dihydropyrene Negative Photochrome and its Photochemical Properties

Copper complexes of bioactive ligands with superoxide dismutase activity.

Density functional theory and phytochemical study of Pistagremic acid

Design of liquid crystals with "de Vries-like" properties: frustration between SmA- and SmC-promoting elements.

Direct observation of diffuse cone behavior in de Vries smectic-A and -C phases of organosiloxane mesogens

Efficient Synthesis of Novel Pyridine-Based Derivatives via Suzuki Cross-Coupling Reaction of Commercially Available 5-Bromo-2-methylpyridin-3-amine: Quantum Mechanical Investigations and Biological Activities.

Electronic structure of polythiophene gas sensors for chlorinated analytes

Estimation of optical rotation of γ-alkylidenebutenolide, cyclopropylamine, cyclopropyl-methanol and cyclopropenone based compounds by a Density Functional Theory (DFT) approach.

Facile synthesis of N- (4-bromophenyl)-1- (3-bromothiophen-2-yl)methanimine derivatives via Suzuki cross-coupling reaction: their characterization and DFT studies

Isolation, characterization and DFT studies of epoxy ring containing new withanolides from Withania coagulans Dunal

Isolation, spectroscopic and density functional theory studies of 7-(4-methoxyphenyl)-9H-furo[2,3-f]chromen-9-one: a new flavonoid from the bark of Millettia ovalifolia

Novel acridine-based thiosemicarbazones as 'turn-on' chemosensors for selective recognition of fluoride anion: a spectroscopic and theoretical study

One Pot Selective Arylation of 2-Bromo-5-Chloro Thiophene; Molecular Structure Investigation via Density Functional Theory (DFT), X-ray Analysis, and Their Biological Activities

One-pot synthesis of tetrazole-1,2,5,6-tetrahydronicotinonitriles and cholinesterase inhibition: Probing the plausible reaction mechanism via computational studies

Palladium catalyzed synthesis and physical properties of indolo[2,3-b]quinoxalines

Palladium(0) catalyzed Suzuki cross-coupling reaction of 2,5-dibromo-3-methylthiophene: selectivity, characterization, DFT studies and their biological evaluations.

Photo-tunable linear and nonlinear optical response of cyclophanediene-dihydropyrene photoswitches

Phytochemical, spectroscopic and density functional theory study of Diospyrin, and non-bonding interactions of Diospyrin with atmospheric gases.

Polyaniline emeraldine salt as selective electrochemical sensor for HBr over HCl: a systematic density functional theory study through oligomer approach

Pyrrole versus quinoline formation in the palladium catalyzed reaction of 2-alkynyl-3-bromothiophenes and 2-alkynyl-3-bromofurans with anilines. A combined experimental and computational study

Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study

Spectroscopic and density functional theory studies of 5,7,3',5'-tetrahydroxyflavanone from the leaves of Olea ferruginea

Spectroscopic and density functional theory studies of 7-hydroxy-3'-methoxyisoflavone: A new isoflavone from the seeds of Indigofera heterantha (Wall).

Stable ion NMR and GIAO-DFT study of novel cations from 8,16-dicyano[2.2]metacyclophanedienes and from strategically substituted/benzannelated dihydropyrenes: charge-induced tropicity modulation and pi-switching.

Syntheses of dihydropyrene-cyclophanediene negative photochromes containing internal alkenyl and alkynyl groups and comparison of their photochemical and thermochemical properties

Synthesis biological screening and molecular docking studies of some tin (IV) Schiff base adducts.

Synthesis of 2,6-disubstituted tetrahydroazulene derivatives ⬇️

Synthesis, Crystal Structures and Spectroscopic Properties of Triazine-Based Hydrazone Derivatives; A Comparative Experimental-Theoretical Study

Synthesis, Density Functional Theory (DFT), Urease Inhibition and Antimicrobial Activities of 5-Aryl Thiophenes Bearing Sulphonylacetamide Moieties.

Synthesis, Spectral Characterization and Fluorescent Assessment of 1,3,5-Triaryl-2-pyrazoline Derivatives: Experimental and Theoretical Studies

Synthesis, crystal structure, spectroscopic and density functional theory (DFT) study of N-[3-anthracen-9-yl-1-(4-bromo-phenyl)-allylidene]-N-benzenesulfonohydrazine

Synthesis, molecular structure, quantum mechanical studies and urease inhibition assay of two new isatin derived sulfonylhydrazides

Theoretical insights into thermal cyclophanediene to dihydropyrene electrocyclic reactions; a comparative study of Woodward Hoffmann allowed and forbidden reactions

Towards thermally stable cyclophanediene-dihydropyrene photoswitches.