@article{Sohail2022Adsorption,

title = {Adsorption of Industrial Gases (CH4, CO2, and CO) on Olympicene: A DFT and CCSD (T) Investigation},

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

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {ACS Omega},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{maqsood2022dft,

title = {DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties},

author = {Nimra Maqsood and Areeba Asif and Khurshid Ayub and Javed Iqbal and Ashraf Y Elnaggar and Gaber AM Mersal and Mohamed M Ibrahim and Salah M El-Bahy},

year  = {2022},

date = {2022-01-01},

journal = {RSC Advances},

volume = {12},

number = {25},

pages = {16029--16045},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{asif2022dft,

title = {DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties},

author = {Areeba Asif and Nimra Maqsood and Nissren Tamam and Khurshid Ayub and Muhammad Ans and Javed Iqbal and MS Al-Buriahi and Sultan Alomairy and ZA Alrowaili},

year  = {2022},

date = {2022-01-01},

journal = {Computational and Theoretical Chemistry},

volume = {1214},

pages = {113767},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ayub2022quantum,

title = {A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B12N12) Doped with Super Salt (P7BaNO3)},

author = {Ali Raza Ayub and Umer Yaqoob and Sidra Rafiq and Rao Aqil Shehzad and Khurshid Ayub and Javed Iqbal and Hui Li and KH Mahmoud and Khaled A Elsayed},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Inorganic and Organometallic Polymers and Materials},

pages = {1--27},

publisher = {Springer US},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{bano2022lanthanum,

title = {Lanthanum doped corannulenes with enhanced static and dynamic nonlinear optical properties: A first principle study},

author = {Rehana Bano and Sabir Hussain and Muhammad Arshad and Abdul Rauf and Tariq Mahmood and Khurshid Ayub and Mazhar Amjad Gilani},

year  = {2022},

date = {2022-01-01},

journal = {Physica B: Condensed Matter},

pages = {414088},

publisher = {North-Holland},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{kosar2022benchmark,

title = {Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M--O2 Bond: A Key Step in Water Splitting Reactions},

author = {Naveen Kosar and Khurshid Ayub and Mazhar Amjad Gilani and Shabbir Muhammad and Tariq Mahmood},

year  = {2022},

date = {2022-01-01},

journal = {ACS Omega},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nadeem2022alkaline,

title = {Alkaline earth metals doped C2N with enhanced non-linear optical properties},

author = {Emaan Nadeem and Wisha Akram and Rao Aqil Shehzad and Khurshid Ayub and Javed Iqbal and Asma M Alenad and TA Taha},

year  = {2022},

date = {2022-01-01},

journal = {Optik},

volume = {265},

pages = {169514},

publisher = {Urban & Fischer},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ilyas2022insighting,

title = {Insighting isatin derivatives as potential antiviral agents against NSP3 of COVID-19},

author = {Mubashar Ilyas and Shabbir Muhammad and Javed Iqbal and Saniyah Amin and Abdullah G Al-Sehemi and H Algarni and Saleh S Alarfaji and Mohammad Y Alshahrani and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {Chemical Papers},

pages = {1--15},

publisher = {Versita},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{akram2022enhanced,

title = {Enhanced non-linear optical response of alkali metal-doped nitrogenated holey graphene (C2N)},

author = {Wisha Akram and Emaan Nadeem and Khurshid Ayub and Javed Iqbal and MS Al-Buriahi and Sultan Alomairy and Khadijah Mohammedsaleh Katubi and Awad A Ibraheem},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Molecular Structure},

volume = {1267},

pages = {133580},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{mehboob2022computation,

title = {Computation assisted design and prediction of alkali-metal-centered B12N12 nanoclusters for efficient H2 adsorption: new hydrogen storage materials},

author = {Muhammad Yasir Mehboob and Riaz Hussain and Faiza Younas and Saba Jamil and Malik Muhammad Asif Iqbal and Khurshid Ayub and Nargis Sultana and Muhammad Ramzan Saeed Ashraf Janjua},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Cluster Science},

pages = {1--11},

publisher = {Springer US},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{asif2022superhalogen,

title = {Superhalogen doping of aromatic heterocycles; effective approach for the enhancement of static and dynamic NLO response},

author = {Misbah Asif and Hasnain Sajid and Mazhar Amjad Gilani and Khurshid Ayub and Tariq Mahmood},

year  = {2022},

date = {2022-01-01},

journal = {Vacuum},

volume = {203},

pages = {111301},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ahsin2022theoretical,

title = {Theoretical investigation of lithium-based clusters Lin (where n= 3, 5, 7) with remarkable electronic and frequency-dependent NLO properties},

author = {Atazaz Ahsin and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {The European Physical Journal Plus},

volume = {137},

number = {7},

pages = {803},

publisher = {Springer Berlin Heidelberg},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{mkrtchyan2022mechanochemical,

title = {Mechanochemical Ni-catalysed arylation of ortho-hydroxyarylenaminones: Synthesis of isoflavones.},

author = {Satenik Mkrtchyan and Michał Jakubczyk and Suneel Lanka and Muhammad Yar and Tariq Mahmood and Khurshid Ayub and Mika Sillanpää and Christine Thomas and Viktor Iaroshenko},

year  = {2022},

date = {2022-01-01},

journal = {Advanced Synthesis & Catalysis},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{hussain2022dft,

title = {DFT study of super-halogen (Al7) doped graphitic carbon nitride (C2N) and its nonlinear optical properties},

author = {Abid Hussain and NMA Hadia and MM Hessien and Rasheed Ahmad Khera and Saba Zahid and Rao Aqil Shehzad and Ali Raza Ayub and Khurshid Ayub and Javed Iqbal},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Molecular Structure},

pages = {133910},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ullah2022benzimidazole,

title = {Benzimidazole bearing thiourea analogues: Synthesis, $beta$-glucuronidase inhibitory potential and their molecular docking study},

author = {Hayat Ullah and Hussan Zada and Fahad Khan and Shawkat Hayat and Fazal Rahim and Amjad Hussain and Amina Manzoor and Abdul Wadood and Khurshid Ayub and Ashfaq Ur Rehman and others},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Molecular Structure},

pages = {133941},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{bibi2022two,

title = {Two state “ON--OFF” NLO switch based on coordination complexes of iron and cobalt containing isomeric ligand: a DFT study},

author = {Tamseela Bibi and Tabish Jadoon and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {RSC Advances},

volume = {12},

number = {36},

pages = {23204--23214},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{khaliq2022surface,

title = {Surface Functionalization of Si6Li6 Cluster with Superalkalis to Achieve High Nonlinear Optical Response: A DFT Study},

author = {Faiqa Khaliq and Aqsa Afzaal and Sobia Tabassum and Tariq Mahmood and Khurshid Ayub and Asim Laeeq Khan and Muhammad Yasin and Mazhar Amjad Gilani},

year  = {2022},

date = {2022-01-01},

journal = {Colloids and Surfaces A: Physicochemical and Engineering Aspects},

pages = {129985},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{bibi2022structure,

title = {Structure and electronic characterization of pristine and functionalized single wall carbon nanotube interacting with sulfide ion: A density functional theory approach},

author = {Sania Bibi and Sehrish Sarfaraz and Muhammad Yar and Muhammad Iqbal Zaman and Abdul Niaz and Ayesha Khan and Muhammad Ali Hashmi and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Molecular Liquids},

pages = {120144},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{mukhtar2022organic,

title = {Organic transformations in the confined space of porous organic cage CC2; catalysis or inhibition},

author = {Ayesha Mukhtar and Sehrish Sarfaraz and Khurshid Ayub},

year  = {2022},

date = {2022-01-01},

journal = {RSC Advances},

volume = {12},

number = {37},

pages = {24397--24411},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{hussain2022role,

title = {Role of novel carbon-oxygen-bridged Z-shaped non-fullerene acceptors for high efficiency organic solar cells},

author = {Riaz Hussain and Muhammad Adnan and Saba Nawab and Muhammad Usman Khan and Muhammad Khalid and Zobia Irshad and Khurshid Ayub and Jongchul Lim},

year  = {2022},

date = {2022-01-01},

journal = {Synthetic Metals},

volume = {290},

pages = {117159},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{abbas2021anticancer,

title = {Anticancer evaluation of a manganese complex on HeLa and MCF-7 cancer cells: design, deterministic solvothermal synthesis approach, Hirshfeld analysis, DNA binding, intracellular reactive oxygen species production, electrochemical characterization and density functional theory},

author = {Saghir Abbas and Faisal Rashid and Emine Ulker and Sumera Zaib and Khurshid Ayub and Sana Ullah and Muhammad Arif Nadeem and Sammer Yousuf and Ralf Ludwig and Saqib Ali and others},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Biomolecular Structure and Dynamics},

volume = {39},

number = {3},

pages = {1068--1081},

publisher = {Taylor & Francis},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sm2021density,

title = {Density functional theory, molecular docking and in vivo muscle relaxant, sedative, and analgesic studies of indanone derivatives isolated from Heterophragma adenophyllum},

author = {Abdullah SM Aljohani and Tareq Abu-Izneid and Zafar Ali Shah and Umer Rashid and Khurshid Ayub and Abdur Rauf and Naveed Muhammad and Fahad A Alhumaydhi and Maria Asghar and Mohammad S Mubarak and others},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Biomolecular Structure and Dynamics},

volume = {39},

number = {17},

pages = {6488--6499},

publisher = {Taylor & Francis},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{yousaf2021isatin,

title = {Isatin-derived non-fullerene acceptors for efficient organic solar cells},

author = {Irfan Yousaf and Rasheed Ahmad Khera and Javed Iqbal and Sehrish Gul and Sobia Jabeen and Anaum Ihsan and Khurshid Ayub},

year  = {2021},

date = {2021-01-01},

journal = {Materials Science in Semiconductor Processing},

volume = {121},

pages = {105345},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{mehboob2021designing,

title = {Designing of Inorganic Al12N12 Nanocluster with Fe, Co, Ni, Cu and Zn Metals for Efficient Hydrogen Storage Materials},

author = {Muhammad Yasir Mehboob and Fakhar Hussain and Riaz Hussain and Shaukat Ali and Zobia Irshad and Muhammad Adnan and Khurshid Ayub},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Computational Biophysics and Chemistry},

volume = {20},

number = {04},

pages = {359--375},

publisher = {World Scientific Publishing Company},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{kosar2021theoretical,

title = {Theoretical modification of C24 fullerene with single and multiple alkaline earth metal atoms for their potential use as NLO materials},

author = {Naveen Kosar and Hira Tahir and Khurshid Ayub and Mazhar Amjad Gilani and Tariq Mahmood},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Physics and Chemistry of Solids},

volume = {152},

pages = {109972},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{irshad2021first,

title = {First row transition metals decorated boron phosphide nanoclusters as nonlinear optical materials with high thermodynamic stability and enhanced electronic properties; A detailed quantum chemical study},

author = {Sundus Irshad and Faizan Ullah and Saima Khan and Ralf Ludwig and Tariq Mahmood and Khurshid Ayub},

year  = {2021},

date = {2021-01-01},

journal = {Optics & Laser Technology},

volume = {134},

pages = {106570},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{muhammad2021exploring,

title = {Exploring the twisted molecular configurations for tuning their optical and nonlinear optical response properties: a quantum chemical approach},

author = {Shabbir Muhammad and Chin-Hung Lai and Abdullah G Al-Sehemi and Thamraa Alshahrani and Javed Iqbal and Khurshid Ayub},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Molecular Graphics and Modelling},

volume = {102},

pages = {107766},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{shehzad2021enhanced,

title = {Enhanced linear and nonlinear optical response of superhalogen (Al7) doped graphitic carbon nitride (g-C3N4)},

author = {Rao Aqil Shehzad and Javed Iqbal and Khurshid Ayub and Faisal Nawaz and Shabbir Muhammad and Ali Raza Ayub and Saleem Iqbal},

year  = {2021},

date = {2021-01-01},

journal = {Optik},

volume = {226},

pages = {165923},

publisher = {Urban & Fischer},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{kosar2021surface,

title = {Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study},

author = {Naveen Kosar and Khurshid Ayub and Tariq Mahmood},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Molecular Graphics and Modelling},

volume = {102},

pages = {107794},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ahsin2021theoretical,

title = {Theoretical investigation of superalkali clusters M2OCN and M2NCO (where M= Li, Na, K) as excess electron system with significant static and dynamic nonlinear optical response},

author = {Atazaz Ahsin and Khurshid Ayub},

year  = {2021},

date = {2021-01-01},

journal = {Optik},

volume = {227},

pages = {166037},

publisher = {Urban & Fischer},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{younas2021efficient,

title = {Efficient Cu decorated inorganic B12P12 nanoclusters for sensing toxic COCl2 gas: a detailed DFT study},

author = {Faiza Younas and Muhammad Yasir Mehboob and Khurshid Ayub and Riaz Hussain and Ali Umar and Muhammad Usman Khan and Zobia Irshad and Muhammad Adnan},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Computational Biophysics and Chemistry},

volume = {20},

number = {01},

pages = {85--97},

publisher = {World Scientific Publishing Company},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{jadoon2021silver,

title = {Silver cluster decorated graphene nanoflakes for selective and accurate detection of nitroaniline isomers; DFT calculations},

author = {Tabish Jadoon and Faizan Ullah and Tariq Mahmood and Khurshid Ayub},

year  = {2021},

date = {2021-01-01},

journal = {Materials Science in Semiconductor Processing},

volume = {134},

pages = {106023},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ullah2021nonlinear,

title = {Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study},

author = {Faizan Ullah and Sundus Irshad and Saima Khan and Muhammad Ali Hashmi and Ralf Ludwig and Tariq Mahmood and Khurshid Ayub},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Physics and Chemistry of Solids},

volume = {151},

pages = {109914},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{khan2021sensing,

title = {Sensing of toxic Lewisite (L1, L2, and L3) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis},

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

year  = {2021},

date = {2021-01-01},

journal = {Journal of Physical Organic Chemistry},

volume = {34},

number = {5},

pages = {e4181},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ahsan2021endohedral,

title = {Endohedral metallofullerene electrides of ca 12 O 12 with remarkable nonlinear optical response},

author = {Annum Ahsan and Saima Khan and Mazhar Amjad Gilani and Khurshid Ayub},

year  = {2021},

date = {2021-01-01},

journal = {RSC advances},

volume = {11},

number = {3},

pages = {1569--1580},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sajid2021remarkable,

title = {Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-] thiophene complexes; a DFT approach},

author = {Hasnain Sajid and Faizan Ullah and Sidra Khan and Khurshid Ayub and Muhammad Arshad and Tariq Mahmood},

year  = {2021},

date = {2021-01-01},

journal = {RSC advances},

volume = {11},

number = {7},

pages = {4118--4128},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{kosar2021storage,

title = {Storage and permeation of hydrogen molecule, atom and ions (H+ and H-) through silicon carbide nanotube; a DFT approach},

author = {Naveen Kosar and Sajida Munsif and Khurshid Ayub and Tariq Mahmood},

year  = {2021},

date = {2021-01-01},

journal = {International Journal of Hydrogen Energy},

volume = {46},

number = {13},

pages = {9163--9173},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ishaq2021dft,

title = {DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties},

author = {Muhammad Ishaq and Rao Aqil Shehzad and Muhammad Yaseen and Saleem Iqbal and Khurshid Ayub and Javed Iqbal},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Molecular Modeling},

volume = {27},

number = {6},

pages = {1--11},

publisher = {Springer Berlin Heidelberg},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{khan2021dft,

title = {DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties},

author = {Asmat Ullah Khan and Rasheed Ahmad Khera and Naveed Anjum and Rao Aqil Shehzad and Saleem Iqbal and Khurshid Ayub and Javed Iqbal},

year  = {2021},

date = {2021-01-01},

journal = {RSC advances},

volume = {11},

number = {14},

pages = {7779--7789},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{baloach2021new,

title = {A new strategy of bi-alkali metal doping to design boron phosphide nanocages of high nonlinear optical response with better thermodynamic stability},

author = {Rimsha Baloach and Khurshid Ayub and Tariq Mahmood and Anila Asif and Sobia Tabassum and Mazhar Amjad Gilani},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Inorganic and Organometallic Polymers and Materials},

volume = {31},

number = {7},

pages = {3062--3076},

publisher = {Springer US},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sajid2021effective,

title = {Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study},

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

year  = {2021},

date = {2021-01-01},

journal = {Journal of Molecular Modeling},

volume = {27},

number = {4},

pages = {1--12},

publisher = {Springer Berlin Heidelberg},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{sajid2021hydrogen,

title = {Hydrogen adsorption on Ge52-, Ge92- and Sn92- Zintl clusters: A DFT study},

author = {Hasnain Sajid and Sana Malik and Umer Rashid and Tariq Mahmood and Khurshid Ayub},

year  = {2021},

date = {2021-01-01},

journal = {Computational and Theoretical Chemistry},

volume = {1199},

pages = {113191},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{jadoon2021dft,

title = {DFT study on the sensitivity of silver-graphene quantum dots for vital and harmful analytes},

author = {Tabish Jadoon and Tariq Mahmood and Khurshid Ayub},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Physics and Chemistry of Solids},

volume = {153},

pages = {110028},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{kosar2021dft,

title = {DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications},

author = {Naveen Kosar and Hira Tahir and Khurshid Ayub and Tariq Mahmood},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Molecular Graphics and Modelling},

volume = {105},

pages = {107867},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{hammud2021co,

title = {The co-crystal of copper (II) phenanthroline chloride complex hydrate with p-aminobenzoic acid: structure, cytotoxicity, thermal analysis, and DFT calculation},

author = {Hassan H Hammud and Gregory J McManus and Michael J Zaworotko and Rola N Tabesh and Hairul Islam M Ibrahim and Khurshid Ayub and Ralf Ludwig},

year  = {2021},

date = {2021-01-01},

journal = {Monatshefte für Chemie-Chemical Monthly},

volume = {152},

number = {3},

pages = {323--336},

publisher = {Springer Vienna},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{chaughtai2021electronic,

title = {Electronic structure of polypyrrole composited with a low percentage of graphene nanofiller},

author = {Zulqarnain Chaughtai and Muhammad Ali Hashmi and Muhammad Yar and Khurshid Ayub},

year  = {2021},

date = {2021-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {23},

number = {14},

pages = {8557--8570},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{khaliq2021exploring,

title = {Exploring Li4N and Li4O superalkalis as efficient dopants for the Al12N12 nanocage to design high performance nonlinear optical materials with high thermodynamic stability},

author = {Faiqa Khaliq and Tariq Mahmood and Khurshid Ayub and Sobia Tabassum and Mazhar Amjad Gilani},

year  = {2021},

date = {2021-01-01},

journal = {Polyhedron},

volume = {200},

pages = {115145},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{asif2021quantum,

title = {Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole},

author = {Misbah Asif and Hasnain Sajid and Faizan Ullah and Sidra Khan and Khurshid Ayub and Mazhar Amjad Gilani and Muhammad Arshad and Mohammed Salim Akhter and Tariq Mahmood},

year  = {2021},

date = {2021-01-01},

journal = {Computational and Theoretical Chemistry},

volume = {1199},

pages = {113221},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{kiran2021study,

title = {Study of nonlinear optical properties of superhalogen and superalkali doped phosphorene},

author = {Rida Kiran and Rasheed Ahmad Khera and Asmat Ullah Khan and Ayesha Ayoub and Naseem Iqbal and Khurshid Ayub and Javed Iqbal},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Molecular Structure},

volume = {1236},

pages = {130348},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{munir2021unprecedented,

title = {Unprecedented saturation limit achieved by inorganic polycationic cluster (Sb7Te8) 5+ for light noble gases (He & Ne)},

author = {Maryam Munir and Muhammad Yar and Faiza Ahsan and Khurshid Ayub},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Molecular Graphics and Modelling},

volume = {106},

pages = {107910},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}