@article{ayub2015aromaticity,

title = {Aromaticity of 15, 16-dimethyldihydropyrene relative to benzene and strain energies of elusive [e]-fused bis-dimethyldihydropyrenes},

author = {Khurshid Ayub},

year  = {2015},

date = {2015-01-01},

journal = {Computational and Theoretical Chemistry},

volume = {1063},

pages = {42--49},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ahmad2015spectral,

title = {Spectral and electronic properties of $pi$-conjugated oligomers and polymers of Poly (o-chloroaniline-co-o-toluidine) calculated with density functional theory},

author = {Shah Masood Ahmad and Salma Bibi and Salma Bilal and Khurshid Ayub and others},

year  = {2015},

date = {2015-01-01},

journal = {Synthetic Metals},

volume = {205},

pages = {153--163},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ullah2015density,

title = {Density functional theory and phytochemical study of 8-hydroxyisodiospyrin},

author = {Zakir Ullah and Abdur Rauf and Muhammad Yaseen and Waseem Hassan and Muhammad Tariq and Khurshid Ayub and Asif Ali Tahir and Habib Ullah and others},

year  = {2015},

date = {2015-01-01},

journal = {Journal of Molecular Structure},

volume = {1095},

pages = {69--78},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{khan2015towards,

title = {Towards thermally stable cyclophanediene-dihydropyrene photoswitches},

author = {Nasir Khan and Nadeem S Sheikh and Ather F Khan and Ralf Ludwig and Tariq Mahmood and Wajid Rehman and Yasair SS Al-Faiyz and Khurshid Ayub},

year  = {2015},

date = {2015-01-01},

journal = {Journal of Molecular Modeling},

volume = {21},

number = {6},

pages = {1--11},

publisher = {Springer Berlin Heidelberg},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{bibi2015molecular,

title = {Molecular and electronic structure elucidation of polypyrrole gas sensors},

author = {Salma Bibi and Habib Ullah and Shah Masood Ahmad and Anwar-ul-Haq Ali Shah and Salma Bilal and Asif Ali Tahir and Khurshid Ayub},

year  = {2015},

date = {2015-01-01},

journal = {The Journal of Physical Chemistry C},

volume = {119},

number = {28},

pages = {15994--16003},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{yar2015synthesis,

title = {Synthesis and DPPH scavenging assay of reserpine analogues, computational studies and in silico docking studies in AChE and BChE responsible for Alzheimer's disease},

author = {Muhammad Yar and Muhammad Arshad and Ariba Farooq and Mazhar Amjad Gilani and Khurshid Ayub and Asma Ejaz and Anupriya Kumar and Ichiya Ninomiya},

year  = {2015},

date = {2015-01-01},

journal = {Brazilian Journal of Pharmaceutical Sciences},

volume = {51},

pages = {53--61},

publisher = {Universidade de S~ao Paulo, Faculdade de Ci^encias Farmac^euticas},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{kamran2015combined,

title = {Combined experimental and theoretical study of poly (aniline-co-pyrrole) oligomer},

author = {Muhammad Kamran and Habib Ullah and A Shah Anwar-ul-Haq and Salma Bilal and Asif A Tahir and Khurshid Ayub},

year  = {2015},

date = {2015-01-01},

journal = {Polymer},

volume = {72},

pages = {30--39},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ali2015synthesis,

title = {Synthesis, structure, spectroscopic and DFT studies of zinc (II) and manganese (II) complexes of 2-pyridine carboxaldehyde-N-methyl-N-2-pyridyl hydrazone},

author = {Basem F Ali and Zaher Judeh and Khurshid Ayub},

year  = {2015},

date = {2015-01-01},

journal = {Polyhedron},

volume = {101},

pages = {118--125},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{bhatti2015synthesis,

title = {Synthesis, characterization of flavone, isoflavone, and 2, 3-dihydrobenzofuran-3-carboxylate and density functional theory studies},

author = {Huma Aslam Bhatti and Nizam Uddin and Khurshid Ayub and Bibi Saima and Maliha Uroos and Jamshed Iqbal and Shazia Anjum and Mark Edward Light and Abdul Hameed and Khalid Mohammed Khan},

year  = {2015},

date = {2015-01-01},

journal = {European Journal of Chemistry},

volume = {6},

number = {3},

pages = {305--313},

publisher = {Atlanta Publishing House LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nisa2015mechanistic,

title = {Mechanistic insight of TiCl 4 catalyzed formal [3+ 3] cyclization of 1, 3-bis (silyl enol ethers) with 1, 3-dielectrophiles},

author = {Riffat Un Nisa and Fatima Wasim and Tariq Mahmood and Ralf Ludwig and Khurshid Ayub and others},

year  = {2015},

date = {2015-01-01},

journal = {RSC advances},

volume = {5},

number = {114},

pages = {94304--94314},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{noreen2015synthesis,

title = {Synthesis, density functional theory (DFT), urease inhibition and antimicrobial activities of 5-aryl thiophenes bearing sulphonylacetamide moieties},

author = {Mnaza Noreen and Nasir Rasool and Yasmeen Gull and Muhammad Zubair and Tariq Mahmood and Khurshid Ayub and Faiz-ul-Hassan Nasim and Asma Yaqoob and Muhammad Zia-Ul-Haq and Vincenzo De Feo},

year  = {2015},

date = {2015-01-01},

journal = {Molecules},

volume = {20},

number = {11},

pages = {19914--19928},

publisher = {MDPI},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{mahmood2015dyotropic,

title = {Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analogues},

author = {Tariq Mahmood and Muhammad Arshad and Mazhar Amjad Gilani and Zafar Iqbal and Khurshid Ayub},

year  = {2015},

date = {2015-01-01},

journal = {Journal of molecular modeling},

volume = {21},

number = {12},

pages = {1--9},

publisher = {Springer Berlin Heidelberg},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ullah2014density,

title = {Density functional theory and phytochemical study of Pistagremic acid},

author = {Habib Ullah and Abdur Rauf and Zakir Ullah and Muhammad Anwar and Ghias Uddin and Khurshid Ayub and others},

year  = {2014},

date = {2014-01-01},

journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},

volume = {118},

pages = {210--214},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{babar2014synthesis,

title = {Synthesis, characterization and density functional theory study of some new 2-anilinothiazoles},

author = {Ayesha Babar and Huma Khalid and Khurshid Ayub and Sarah Saleem and Amir Waseem and Tariq Mahmood and Munawar Ali Munawar and Ghulam Abbas and Ather Farooq Khan},

year  = {2014},

date = {2014-01-01},

journal = {Journal of Molecular Structure},

volume = {1072},

pages = {221--227},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{hung2014palladium,

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

author = {Tran Quang Hung and Ngo Ngoc Thang and Tuan Thanh Dang and Khurshid Ayub and Alexander Villinger and Aleksej Friedrich and Stefan Lochbrunner and Gerd-Uwe Flechsig and Peter Langer and others},

year  = {2014},

date = {2014-01-01},

journal = {Organic & Biomolecular Chemistry},

volume = {12},

number = {32},

pages = {6151--6166},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{hanif2014aromaticity,

title = {Aromaticity of azines through dyotropic double hydrogen transfer reaction},

author = {Muhammad Hanif and Tariq Mahmood and Ralf Ludwig and Khurshid Ayub and others},

year  = {2014},

date = {2014-01-01},

journal = {Journal of molecular modeling},

volume = {20},

number = {6},

pages = {1--8},

publisher = {Springer Berlin Heidelberg},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ayub2014syntheses,

title = {Syntheses of dihydropyrene--cyclophanediene negative photochromes containing internal alkenyl and alkynyl groups and comparison of their photochemical and thermochemical properties},

author = {Khurshid Ayub and Reginald H Mitchell},

year  = {2014},

date = {2014-01-01},

journal = {The Journal of Organic Chemistry},

volume = {79},

number = {2},

pages = {664--678},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{schubert2014design,

title = {Design of liquid crystals with ‘de Vries-like’properties: carbosilane-terminated 5-phenylpyrimidine mesogens suitable for chevron-free FLC formulations},

author = {Christopher PJ Schubert and Andreas Bogner and Jan H Porada and Khurshid Ayub and Tamer Andrea and Frank Giesselmann and Robert P Lemieux},

year  = {2014},

date = {2014-01-01},

journal = {Journal of Materials Chemistry C},

volume = {2},

number = {23},

pages = {4581--4589},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{hashmi2014spectroscopic,

title = {Spectroscopic and density functional theory studies of 5, 7, 3′, 5′-tetrahydroxyflavanone from the leaves of Olea ferruginea},

author = {Muhammad Ali Hashmi and Afsar Khan and Khurshid Ayub and Umar Farooq},

year  = {2014},

date = {2014-01-01},

journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},

volume = {128},

pages = {225--230},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ullah2014doping,

title = {Doping and dedoping processes of polypyrrole: DFT study with hybrid functionals},

author = {Habib Ullah and Anwar-ul-Haq Ali Shah and Salma Bilal and Khurshid Ayub},

year  = {2014},

date = {2014-01-01},

journal = {The Journal of Physical Chemistry C},

volume = {118},

number = {31},

pages = {17819--17830},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ayub2014aromaticities,

title = {Aromaticities of azines relative to benzene; a theoretical approach through the dimethyldihydropyrene probe},

author = {Khurshid Ayub},

year  = {2014},

date = {2014-01-01},

journal = {J Phys Org Chem},

volume = {27},

number = {11},

pages = {860--866},

publisher = {Wiley},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{javed2014photophysical,

title = {Photophysical, Electrochemical Properties and Temperature Dependent Geometrical Isomerism in Alkyl Quinacridonediimines},

author = {Muhammad Nadeem Arshad Khurshid Ayub Javed Iqbal},

year  = {2014},

date = {2014-01-01},

journal = {New Journal of Chemistry},

volume = {38},

pages = {752},

publisher = {RSC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{iaroshenko2013synthesis,

title = {Synthesis of 4-Trifluoromethylpyridines by [5+ 1] Cyclization of 3-Hydroxy-pent-4-yn-1-ones with Urea},

author = {Viktor O Iaroshenko and Dmytro Ostrovskyi and Khurshid Ayub and Anke Spannenberg and Peter Langer},

year  = {2013},

date = {2013-01-01},

journal = {Advanced Synthesis & Catalysis},

volume = {355},

number = {2-3},

pages = {576--588},

publisher = {Wiley Online Library},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ullah2013theoretical,

title = {Theoretical insight of polypyrrole ammonia gas sensor},

author = {Habib Ullah and Khurshid Ayub and Zakir Ullah and Muhammad Hanif and Raziq Nawaz and Salma Bilal and others},

year  = {2013},

date = {2013-01-01},

journal = {Synthetic metals},

volume = {172},

pages = {14--20},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ullah2013density,

title = {Density functional theory study of poly (o-phenylenediamine) oligomers},

author = {Habib Ullah and Anwar-ul-Haq Ali Shah and Khurshid Ayub and Salma Bilal},

year  = {2013},

date = {2013-01-01},

journal = {The Journal of Physical Chemistry C},

volume = {117},

number = {8},

pages = {4069--4078},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ayub2013dft,

title = {DFT studies of halogen bonding abilities of nitrobenzene with halogens and chlorofluorocarbons},

author = {Khurshid Ayub and Tariq Mahmood},

year  = {2013},

date = {2013-01-01},

journal = {J. Chem. Soc. Pakistan},

volume = {35},

pages = {617--821},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{khalid2013copper,

title = {Copper complexes of bioactive ligands with superoxide dismutase activity},

author = {Huma Khalid and Muhammad Hanif and Muhammad Ali Hashmi and Tariq Mahmood and Khurshid Ayub and Muhammad Monim-ul-Mehboob},

year  = {2013},

date = {2013-01-01},

journal = {Mini reviews in medicinal chemistry},

volume = {13},

number = {13},

pages = {1944--1956},

publisher = {Bentham Science Publishers},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ullah2013dft,

title = {DFT study of polyaniline NH3, CO2, and CO gas sensors: comparison with recent experimental data},

author = {Habib Ullah and Anwar-ul-Haq Ali Shah and Salma Bilal and Khurshid Ayub},

year  = {2013},

date = {2013-01-01},

journal = {The Journal of Physical Chemistry C},

volume = {117},

number = {45},

pages = {23701--23711},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{shahzad2013substituents,

title = {Substituents effect on thermal electrocyclic reaction of dihydroazulene--vinylheptafulvene photoswitch: a DFT study to improve the photoswitch},

author = {Nasir Shahzad and Riffat Un Nisa and Khurshid Ayub},

year  = {2013},

date = {2013-01-01},

journal = {Structural Chemistry},

volume = {24},

number = {6},

pages = {2115--2126},

publisher = {Springer US},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{rizwan2013antitussive,

title = {Antitussive Efficacy and Safety Profile of Ethyl Acetate Fraction of Terminalia Chebula},

author = {Khurshid Ayub Abdul Wahab Rizwan Ul Haq},

year  = {2013},

date = {2013-01-01},

journal = {ISRN Pharmacology},

pages = {256934},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{xiao2013first,

title = {The First ZnII-Catalyzed Oxidative Amidation of Benzyl Alcohols with Amines under Solvent-Free Conditions},

author = {Anahit Pews-Davtyan Muhammad Sharif Xiao-Feng Wu and Matthias Beller},

year  = {2013},

date = {2013-01-01},

journal = {European Journal of Organic chemistry},

volume = {14},

pages = {2783--2787},

publisher = {Wiley},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{specowius2012synthesis,

title = {Synthesis of Functionalized Indolizines by Lewis Acid-Mediated Cyclocondensation of 3-(Pyridin-2-yl)-propiolates with Enones},

author = {Verena Specowius and Franziska Bendrath and Marleen Winterberg and Khurshid Ayub and Peter Langer},

year  = {2012},

date = {2012-01-01},

journal = {Advanced Synthesis & Catalysis},

volume = {354},

number = {6},

pages = {1163--1169},

publisher = {Wiley Online Library},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{salman2012pyrrole,

title = {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},

author = {Ghazwan Ali Salman and Riffat Un Nisa and Viktor O Iaroshenko and Jamshed Iqbal and Khurshid Ayub and Peter Langer},

year  = {2012},

date = {2012-01-01},

journal = {Organic & Biomolecular Chemistry},

volume = {10},

number = {47},

pages = {9464--9473},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{jayalakshmi2012electroclinic,

title = {Electroclinic Effect in Axially Chiral Organosiloxane Liquid Crystals},

author = {V Jayalakshmi and K Ayub and RP Lemieux},

year  = {2012},

date = {2012-01-01},

journal = {Ferroelectrics},

volume = {431},

number = {1},

pages = {89--98},

publisher = {Taylor & Francis},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{snieckus2012ticl4,

title = {TiCl4-Mediated Cyclocondensation Reaction to Indolizines},

author = {Victor Snieckus and Toni Rantanen},

year  = {2012},

date = {2012-01-01},

journal = {Synfacts},

volume = {8},

number = {07},

pages = {0720--0720},

publisher = {copyright Georg Thieme Verlag},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{zakir2012synthesis,

title = {Synthesis of 2,6-disubstituted terahydroazulene derivatives},

author = {Khurshid Ayub Henning Hopf Zakir Hussain and S. Holger Eichhorn},

year  = {2012},

date = {2012-01-01},

journal = {Beilstein J. Org. Chem.},

volume = {8},

pages = {693},

publisher = {Beilstein},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{yoon2011direct,

title = {Direct observation of diffuse cone behavior in de Vries smectic-A and-C phases of organosiloxane mesogens},

author = {HyungGuen Yoon and Dena M Agra-Kooijman and Khurshid Ayub and Robert P Lemieux and Satyendra Kumar},

year  = {2011},

date = {2011-01-01},

journal = {Physical review letters},

volume = {106},

number = {8},

pages = {087801},

publisher = {APS},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ayub2011calculation,

title = {Calculation driven synthesis of an excellent dihydropyrene negative photochrome and its photochemical properties},

author = {Khurshid Ayub and Rui Li and Cornelia Bohne and Richard Vaughan Williams and Reginald H Mitchell},

year  = {2011},

date = {2011-01-01},

journal = {Journal of the American Chemical Society},

volume = {133},

number = {11},

pages = {4040--4045},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ayub2010liquid,

title = {Liquid crystals with axially chiral 3, 3′-dinitro-2, 2′, 6, 6′-tetramethylbiphenyl cores: the lateral shielding effect of bicyclo [2.2. 2] octane-1-carboxylate terminal chains},

author = {Khurshid Ayub and Mark Moran and Carmen Lazar and Robert P Lemieux},

year  = {2010},

date = {2010-01-01},

journal = {Journal of Materials Chemistry},

volume = {20},

number = {32},

pages = {6655--6661},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{roberts2010design,

title = {Design of liquid crystals with “de Vries-like” properties: frustration between SmA-and SmC-promoting elements},

author = {Jeffrey C Roberts and Nadia Kapernaum and Qingxiang Song and Dorothee Nonnenmacher and Khurshid Ayub and Frank Giesselmann and Robert P Lemieux},

year  = {2010},

date = {2010-01-01},

journal = {Journal of the American Chemical Society},

volume = {132},

number = {1},

pages = {364--370},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ayub2008suppressing,

title = {Suppressing the thermal metacyclophanediene to dihydropyrene isomerization: Synthesis and rearrangement of 8, 16-dicyano [2.2] metacyclophane-1, 9-diene and evidence supporting the proposed biradicaloid mechanism},

author = {Khurshid Ayub and Rui Zhang and Stephen G Robinson and Brendan Twamley and Richard Vaughan Williams and Reginald H Mitchell},

year  = {2008},

date = {2008-01-01},

journal = {The Journal of Organic Chemistry},

volume = {73},

number = {2},

pages = {451--456},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{laali2008stable,

title = {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},

author = {Kenneth K Laali and Takao Okazaki and Reginald H Mitchell and Khurshid Ayub and Rui Zhang and Stephen G Robinson},

year  = {2008},

date = {2008-01-01},

journal = {The Journal of Organic Chemistry},

volume = {73},

number = {2},

pages = {457--466},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sajid1985surfaces,

title = {Surfaces and Interfaces},

author = {Hasnain Sajid and Khurshid Ayub and Tariq Mahmood},

year  = {1985},

date = {1985-01-01},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ayubmechanistic,

title = {Mechanistic insight of TiCl4 catalyzed formal [3+ 3] cyclization of 1, 3-bis (silyl enol ethers) with 1, 3-dielectrophiles},

author = {Khurshid Ayub},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{hanif3688585tuning,

title = {Tuning the Optoelectronic Properties of Superalkali (Li3o) Doped Phosphorene: A Dft Study},

author = {Ayesha Hanif and Rasheed Ahmad Khera and Khurshid Ayub and Javed Iqbal},

journal = {Available at SSRN 3688585},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{schubertcarbosilane,

title = {Carbosilane-Terminated 5-Phenylpyrimidine Liquid Crystals with ‘de Vries-like’Properties: Normal vs. Inverted Geometries},

author = {C Schubert and A Bogner and K Ayub and T Andrea and F Giesselmann and R Lemieux},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{hussainaccepted,

title = {Accepted Manuscript Journal of Theoretical and Computational Chemistry},

author = {Riaz Hussain and Muhammad Imran and Muhammad Yasir Mehboob and Muhammad Ali and Muhammad Usman Khan and Khurshid Ayub and Mirza Arfan Yawer and Muhammad Saleem and Ahmad Irfan},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sohail4188580theoretical,

title = {Theoretical Studies on Sensing of Transition Metals Using C2n Surface},

author = {Uroosa Sohail and Faizan Ullah and Tariq Mahmood and Khurshid Ayub},

journal = {Available at SSRN 4188580},

keywords = {},

pubstate = {published},

tppubtype = {article}

}