List of works - Khurshid Ayub

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

scientific article published on 6 December 2014

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

scientific article published on 26 September 2017

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

scientific article published on 04 July 2016

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

scientific article published on 19 August 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

scientific article published on 28 January 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

scientific article published in 2022

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

scientific article published on 23 March 2011

Copper complexes of bioactive ligands with superoxide dismutase activity.

scientific article

Density functional theory and phytochemical study of Pistagremic acid

scientific article published on 31 August 2013

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

scientific article published in January 2010

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

scientific article published on 24 February 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.

scientific article published on 27 January 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.

scientific article published on 15 August 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

scientific article published on 19 March 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

scientific article published on 09 March 2015

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

scientific article published on 04 July 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

scientific article published on 28 June 2016

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

scientific article

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

scientific article published on 08 July 2014

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

scientific article

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.

scientific article published on 21 January 2015

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

scientific article published on 04 November 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

scientific article published on 05 November 2012

Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study

scientific article published on 05 October 2018

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

scientific article

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

scientific article published on 13 April 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.

scientific article published on 22 December 2007

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

scientific article published on 06 January 2014

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

scientific article published on 13 September 2016

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

scientific article published on 3 April 2015

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

scientific article published on 5 November 2015

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

scientific article

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

scientific article published on 11 February 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

scientific article published on 16 March 2016

Towards thermally stable cyclophanediene-dihydropyrene photoswitches.

scientific article published on 20 May 2015

List of works by 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, 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.