|
Umar Farooq,Afsar Khan,Khurshid Ayub, Muhammad Ali Hashmi, Rizwana Sarwar, Mumtaz Ali, Manzoor Ahmad, Ajmal Khan''A new rosane-type diterpenoid from Stachys parviflora and its density functional theory studies'',Taylor & Francis,2020.
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Faizan Ullah, Khurshid Ayub, Naveen Kosar, Asgar Ali, Maria, Tariq Mahmood''Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle study'',ELSEVIER,2020.
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Naveen Kosar,Tariq Mahmood,Saman Gul, Khurshid Ayub, Ali Bahader, Mazhar Amjad Gilani, Muhammad Arshad''Significant nonlinear optical response of alkaline earth metals doped beryllium and magnesium oxide nanocages'',ELSEVIER,2020.
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Faizan Ullah,Khurshid Ayub, Naveen Kosar, Asghar Ali, Tariq Mahmood''Design of Novel inorganic alkaline earth metal doped aluminum nitride complexes (AEM@Al12N12) with high chemical stability, improved electronic properties and large nonlinear optical response. '',ELSEVIER,2020.
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Naveen Kosar,Tariq Mahmood, Khurshid Ayub, Mazhar A Gilani, Faheem Shah''Benchmark approach to search of cost-effective and accurate density functional for homolytic cleavage of C- Mg bond of Grignard reagent'',Wiley-VCH,2020.
|
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Muhammad Ans, Khurshid Ayub,Xiudi Xiao, Javed Iqbal''Tuning opto-electronic properties of alkoxy-induced based electron acceptors in infrared region for high performance organic solar cells'',ELSEVIER,2020.
|
|
Tabish Jadoon, Khurshid Ayub,Kevin Carter-Fenk, Muhammad Bilal Ahmed Siddique, John M Herbert, Riaz Hussain, Sarosh Iqbal, Javed Iqbal''Silver clusters tune up electronic properties of graphene nanoflakes: A comprehensive theoretical study'',ELSEVIER,2020.
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Annum Ahsan, Khurshid Ayub,''Extremely large nonlinear optical response and excellent electronic stability of true alkaline earthides based on hexaammine complexant'',ELSEVIER,2020.
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Faizan Ullah,Tariq Mahmood,Naveen Kosar, Muhammad Nadeem Arshad, Mazhar Amjad Gilani, Khurshid Ayub''Design of novel superalkali doped silicon carbide nanocages with giant nonlinear optical response'',ELSEVIER,2020.
|
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Syeda Shamila Hamdani,Tariq Mahmood,Bilal Ahmad Khan, Muhammad Naeem Ahmed, Shahid Hameed, Kulsoom Akhter, Khurshid Ayub''Synthesis, crystal structures, computational studies and a-amylase inhibition of three novel 1,3,4-oxadiazole derivatives12. Synthesis, crystal structures, computational studies and a-amylase inhibition of three novel 1,3,4-oxadiazole derivatives'',ELSEVIER,2020.
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Ali Shokuhi Rad,M. Peyravi,Elahe Aali, S Hallajian, Davood Zangeneh, Mitra Tavakoli, Khurshid Ayub''Enhancement in the mechanical property of NBR/PVC nanocomposite by using sulfur and electron beam curing in the presence of Cloisite 30B nanoclay'',Taylor & Francis,2020.
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Ibanga Okon Isaac, Khurshid Ayub, Iqra Munir, Mariya al-Rashida, Syed Abid Ali, Zahid Shafiq, Muhammad Islam, Ralf Ludwig,Khalid Mohammed Khan, Abdul Hameed''Novel acridine-based thiosemicarbazones as ‘turn-on'chemosensors for selective recognition of fluoride anion: a spectroscopic and theoretical study'',The Royal Society Publishing,2020.
|
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Muhammad Jawad Ahmad,Umer Rashid,Syed Fahad Hassan, Riffat Un Nisa, Khurshid Ayub, Muhammad Shahid Nadeem, Samina Nazir, Farzana Latif Ansari, Naveeda Akhtar Qureshi''Synthesis, in vitro potential and computational studies on 2-amino-1, 4-dihydropyrimidines as multitarget antibacterial ligands'',Springer US,2020.
|
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Riaz Hussain, Khurshid Ayub,Abdullah Ijaz Hussain, Shahzad Ali Shahid Chatha, Asim Mansha''Density functional theory study of geometric and electronic properties of full range of bimetallic AgnYm (n+ m= 10) clusters'',ELSEVIER,2020.
|
|
Tran Quang Hung,Peter Langer,Ngo Ngoc Thang, Do Huy Hoang, Tuan Thanh Dang, Khurshid Ayub, Alexander Villinger, Stefan Lochbrunner, Gerd-Uwe Flechsig''Synthesis and Properties of 5,7-Dihydropyrido[3,2-b:5,6-b']diindoles'',Wiley-VCH,2020.
|
|
Ali Shokuhi Rad,Ali Shokuhi Rad, Khurshid Ayub''Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study'',ELSEVIER,2020.
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Ayesha Ashraf, Khurshid Ayub, Kevin Carter-Fenk, John M Herbert, Bilal Ahmad Farooqi, Umar Farooq,''Interaction of Graphene Quantum Dots with Oligothiophene: A Comprehensive Theoretical Study'',ACS,2019.
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Muhammad Yar, Khurshid Ayub,Muhammad Ali Hashmi''Nitrogenated holey graphene (C2N) surface as highly selective electrochemical sensor for ammonia'',ELSEVIER,2019.
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Fazl-i-Sattar, Khurshid Ayub,Arsalan Ahmed, Habib Ullah, Zakir Ullah, Muhammad Tariq and Khurshid Ayub''External stimulus controlled recombination of hydrogen in photochromic dithienylethene frustrated lewis pairs'',ELSEVIER,2019.
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Muhammad Ans, Khurshid Ayub,Javed Iqbal, Ijaz Ahmad Bhatti ''Designing dithienonaphthalene based acceptor materials with promising photovoltaic parameters for organic solar cells'',Royal Society of Chemistry RCS,2019.
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Shamraiz Hussain Talib, Khurshid Ayub,Sajjad Hussain, Shabbir Muhammad, Sambath Baskaran, Javed Iqba''Exploring the potential of novel transition metal complexes derived from ONO donor type ligand: a quantum chemical study'',Springer Berlin Heidelberg,2019.
|
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Naveen Kosar,Mazhar Amjad Gilani,Tariq Mahmood, Khurshid Ayub, Sobia Tabassum, Muhammad Arshad, Mazhar Amjad Gilani''Doping superalkali on Zn12O12 nanocage constitutes a superior approach to fabricate stable and high-performance nonlinear optical materials'',ELSEVIER,2019.
|
|
Hasnain Sajid,Tariq Mahmood,khurshid Ayub''A comprehensive DFT study on the sensing abilities of cyclic oligothiophenes (n CTs)'',Royal Society of Chemistry,2019.
|
|
Amina Tariq, Khurshid Ayub,Sidra Nazir, Ahmad Wahab Arshad, Faisal Nawaz, Khurshid Ayub, Javed Iqba''DFT study of the therapeutic potential of phosphorene as a new drug-delivery system to treat cancer'',Royal Society of Chemistry RCS,2019.
|
|
Taj Ur Rahman,Muhammad Aurang Zeb,De-Bing Pu, Wajiha Liaqat, Khurshid Ayub, Wei-Lie Xiao, Tariq Mahmood, Muhammad Sajid, Riaz Hussain''Density functional theory, molecular docking and bioassay studies on (S)-2-hydroxy-N-(2S, 3S, 4R, E)-1, 3, 4 trihydroxyicos-16-en-2-yl) tricosanamide'',ELSEVIER,2019.
|
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Muhammad Ans, Javed Iqbal,Farah Manzoor, Khurshid Ayub, Faisal Nawaz''Designing dithienothiophene (DTT)-based donor materials with efficient photovoltaic parameters for organic solar cells'',Springer Berlin Heidelberg,2019.
|
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Saira Sajjad, Khurshid Ayub,Muhammad Ali Hashmi, Tariq Mahmood''Density functional theory study of structural, electronic and CO adsorption properties of anionic Scn-(n= 2-13) clusters'',ELSEVIER,2019.
|
|
Hasnain Sajid,Tariq Mahmood, Khurshid Ayub, Muhammad Arshad''Highly selective acridinium based cyanine dyes for the detection of DNA base pairs (adenine, cytosine, guanine and thymine)'',ELSEVIER,2019.
|
|
Kiran Shehzadi,Tariq Mahmood,khurshid Ayub''Theoretical study on design of novel superalkalis doped graphdiyne: A new donor–acceptor (D-p-A) strategy for enhancing NLO response'',ELSEVIER,2019.
|
|
Santosh Kumar, Joonseok Koh, Shabbir Muhammad, Muhammad Khalid, Khurshid Ayub ''A combined experimental and computational study of 2,2’-(diazene-1,2-diylbis(4,1-phenylene))bis(6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione): Synthesis, optical and nonliner optical properties. '',ELSEVIER,2019.
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Gulraiz Ahmad, Umer Rashid,Nasir Rasool, Komal Rizwan, Ataf Ali Altaf,Mohd Zobir Hussein, Khurshid Ayub''Role of Pyridine Nitrogen in Palladium-Catalyzed Imine Hydrolysis: A Case Study of (E)-1-(3-bromothiophen-2-yl)-N-(4-methylpyridin-2-yl) methanimine'',Multidisciplinary Digital Publishing Institute,2019.
|
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Muhammad Ans,Javed Iqbal,Khurshid Ayub, Shabbir Muhammad''Development of fullerene free acceptors molecules for organic solar cells: A step way forward toward efficient organic solar cells'',ELSEVIER,2019.
|
|
Ali Shokuhi Rad, Khurshid Ayub,''Change in the electronic and nonlinear optical properties of Fullerene through its incorporation with Sc-, Fe-, Cu-, and Zn transition metals'',Springer Berlin Heidelberg,2019.
|
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Bibi Saima, Khurshid Ayub,Yan Alexander Wang, Riaz Hussain, Shabbir Muhammad''Thermal decomposition of syn- and anti-dihydropyrenes; functional group-dependent decomposition pathway'',Springer Berlin Heidelberg,2019.
|
|
Arshad Farooq Butt,Tariq Mahmood, Muhammad Naeem Ahmed, Moazzam Hussain Bhatti, Muhammad Aziz Choudhary, Khurshid Ayub, Muhammad Nawaz Tahir''Synthesis, structural properties, DFT studies, antimicrobial activities and DNA binding interactions of two newly synthesized organotin (IV) carboxylates'',ELSEVIER,2019.
|
|
Faizan Ullah,Tariq Mahmood, Naveen Kosar, Khurshid Ayub''Superalkalis as a source of diffuse excess electrons in newly designed inorganic electrides with remarkable nonlinear response and deep ultraviolet transparency: A DFT study'',ELSEVIER,2019.
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Nadeem S Sheikh, Khurshid Ayub,Muhammad Ali Hashmi, Sajida Munsif, Mazhar Amjad Gilani, Mohammed A Alkhalifah, Afsar Khan''Dihydroazulene-vinylheptafulvene based photoswitchable lewis pairs for tunable H2 activation'',ELSEVIER,2019.
|
|
Shahid Ali Khan,Shahid Ali Khan,Achyut Adhikari, Khurshid Ayub, Aliya Farooq, Saima Mahar, Muhammad Nasimullah Qureshi, Abdur Rauf, Sher Bahadar Khan, Ralf Ludwig, Tariq Mahmood''Isolation, characterization and DFT studies of epoxy ring containing new withanolides from Withania coagulans Dunal'',ELSEVIER,2019.
|
|
Hasnain Sajid, Khurshid Ayub, Tariq Mahmood, Mian HR Mahmood''Comparative investigation of sensor application of polypyrrole for gaseous analytes. '',Wiley-VCH,2019.
|
|
Naveen Kosar, Khurshid Ayub, Moneeba Asghar, , Tariq Mahmood''Halides encapsulation in aluminum/boron phosphide nanoclusters: An effective strategy for high cell voltage in Na-ion battery'',ELSEVIER,2019.
|
|
Faizan Ullah,Tariq Mahmood, Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani''Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response'',Royal Society of Chemistry,2019.
|
|
Muhammad Ans, Khurshid Ayub,Javed Iqbal, Bertil Eliasson, Muhammad Jawwad Saif, Hafiz Muhammad Asif Javed''Designing of non-fullerene 3D star-shaped acceptors for organic solar cells'',Springer Berlin Heidelberg,2019.
|
|
Bibi Saima, Khurshid Ayub, Nasir Khan, Yasair SS Al-Faiyz, Ralf Ludwig, Wajid Rehman, Mian Habib-ur-Rehman, Nadeem S Sheikh''Photo-tunable linear and nonlinear optical response of cyclophanediene-dihydropyrene photoswitches'',ELSEVIER,2019.
|
|
Muhammad Ans,Javed Iqbal, Khurshid Ayub, Ehsan Ali, Bertil Eliasson''Spirobifluorene based small molecules as an alternative to traditional fullerene acceptors for organic solar cells'',ELSEVIER,2019.
|
|
Naveen Kosar,Tariq Mahmood, Khurshid Ayub, Mazhar Amjad Gilani''Benchmark DFT studies on C–CN homolytic cleavage and screening the substitution effect on bond dissociation energy'',Springer Berlin Heidelberg,2019.
|
|
Muhammad Ans,Javed Iqbal,Khurshid Ayub, Ijaz Ahmad Bhatti''Designing indacenodithiophene based non-fullerene acceptors with a donor–acceptor combined bridge for organic solar cells'',Royal Society of Chemistry,2019.
|
|
Muhammad Ans,Javed Iqbal,Muhammad Jawwad saif, Bertil Eliasson, Khurshid Ayub''Opto-electronic properties of non-fullerene fused-undecacyclic electron acceptors for organic solar cells'',ELSEVIER,2019.
|
|
Farah Suhaila,Madeeha Batoola, Muhammad Imran Dina, Misbahul Ain Khana, Khurshid Ayubc, Sobia Tabassumd, Asma Tufail Shahd''Synthesis and characterization of immobilized 1-(1, 3-diphenyl-5-hydroxy-1H-pyrazol-4-yl) ethanone on silica gel and its use for aqueous heavy metal removal'',DESALINATION PUBL,2019.
|
|
Shahid Ali Khan,Saima Maher, Nadra Naheed, Tariq Mahmood, Khurshid Ayub, Aliya Farooq, Sher Bahadar Khan, Zarbad Shah''Isolation, spectroscopic and density functional theory of two withanolide glycosides'',ELSEVIER,2019.
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|
Muhammad Danish,Abdullah Mohamed Asiri, Ayesha Bibi, Khola Gilani, Muhammad Asam Raza, Muhammad Ashfaq, Muhammad Nadeem Arshad,Khurshid Ayub''Antiradical, antimicrobial and enzyme inhibition evaluation of sulfonamide derived esters; synthesis, X-Ray analysis and DFT studies'',ELSEVIER,2019.
|
|
Saghir Abbas,Muhammad Arif Nadeem, Khurshid Ayub, Manzar Sohail, Saqib Ali, Ralf Ludwig, Shabbir Muhammad''Synthesis, X-ray crystal structure and spin polarized DFT study of high spin Mn based metal-organic framework'',ELSEVIER,2019.
|
|
Shakeel Ahmad Khan,Shakeel Ahmad Khan,Sammia Shahid, Sadia Kanwal, Komal Rizwan, Tariq Mahmood, Khurshid Ayub''Synthesis of Novel Metal Complexes of 2-((phenyl (2-(4-sulfophenyl) hydrazono) methyl) diazenyl) benzoic acid Formazan Dyes: Characterization, Antimicrobial and Optical Properties Studies on Leather'',ELSEVIER,2019.
|
|
Muhammad Ans, Khurshid Ayub,Javed Iqbal, Zahoor Ahmad, Shabbir Muhammad, Riaz Hussain, Bertil Eliasson''Designing Three-dimensional (3D) Non-Fullerene Small Molecule Acceptors with Efficient Photovoltaic Parameters'',Wiley-VCH,2018.
|
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Naveen Kosar, Khurshid Ayub,Tariq Mahmood, Farhan Hafeez''Detailed Mechanistic Study of Radical Mediated Chemoselective Phosphination of Aryl Halide'',Wiley-VCH,2018.
|
|
Saira Sajjad, Khurshid Ayub,Tariq Mahmood, Ralf Ludwig''Theoretical insight into structural and electronic properties of cationic Scn+ (n= 2-13): A benchmark study'',ELSEVIER,2018.
|
|
Fatima Wasim, Khurshid Ayub, Naveen Kosar, Tariq Mahmood''Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study'',Springer Berlin Heidelberg,2018.
|
|
Zeenat Zara,Javed Iqbal,Sana Iftikhar, Salah Ud-Din Khan, Sajjad Haider, Bertil Eliasson, Khurshid Ayub''Designing dibenzosilole and methyl carbazole based donor materials with favourable photovoltaic parameters for bulk heterojunction organic solar cells'',ELSEVIER,2018.
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Sajida Munsif, Khurshid Ayub,Saima Khan, Asghar Ali, Mazhar Amjad Gilani, Javed Iqbal, Ralf Ludwig''Remarkable nonlinear optical response of alkali metal doped aluminum phosphide and boron phosphide nanoclusters'',ELSEVIER,2018.
|
|
Naveen Kosar,Tariq Mahmood,Khurshid Ayub''Accurate theoretical method for homolytic cleavage of CSn bond: A benchmark approach'',ELSEVIER,2018.
|
|
Komal Rizwan,Nasir Rasoo, Ravya Rehman, Tariq Mahmood, Khurshid Ayub, Tahir Rasheed, Gulraiz Ahmad, Ayesha Malik, Shakeel Ahmad Khan, Muhammad Nadeem Akhtar, Noorjahan Banu Alitheen, Muhammad Nazirul Mubin Aziz''Facile synthesis of N-(4-bromophenyl)-1-(3-bromothiophen-2-yl) methanimine derivatives via Suzuki cross-coupling reaction: their characterization and DFT studies'', Nature Publishing Group,2018.
|
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Muhammad Islam,Zahid Shafiq,Abdul Hameed, Khurshid Ayub, Muhamamd Moazzam Naseer, Javid Hussain, Rima D Alharthy, Asnuzilawati Asari, Ralf Ludwig, Mariya al- Rashida''Receptor-spacer-fluorophore based coumarin-thiosemicarbazones as anion chemosensors with “turn on” response: spectroscopic and computational (DFT) studies'',Wiley-VCH,2018.
|
|
Ali Shokuhi Rad, Khurshid Ayub,''Nonlinear optical, IR and orbital properties of Ni doped MgO nanoclusters: A DFT investigation'',ELSEVIER,2018.
|
|
Shabbir Muhammad,Joonseok Koh,Santosh Kumar, Munusamy Saravanabhavan, Khurshid Ayub, Mukesh Chaudhary''Synthesis, characterisation, optical and nonlinear optical properties of thiazole and benzothiazole derivatives: a dual approach'',Taylor & Francis,2018.
|
|
Murtaza Madni,Shahid Hameed,Muhammad Naeem Ahmed, Syed Wadood Ali Shah, Umer Rashid, Khurshid Ayub, M Nawaz Tahir, Tariq Mahmood''Synthesis, quantum chemical, in vitro acetyl cholinesterase inhibition and molecular docking studies of four new coumarin based pyrazolylthiazole nuclei'',ELSEVIER,2018.
|
|
Riaz Hussain, Khurshid Ayub,Abdullah Ijaz Hussain, Shahzad Ali Shahid Chatha, Usman Hanif,''Density functional theory and surface reactivity study of bimetallic AgnYm (n+ m= 10) clusters'',ELSEVIER,2018.
|
|
Yasir Arshad, Khurshid Ayub,Saima Khan, Muhammad Ali Hashmi''Transition metal doping: a new and effective approach for remarkably high nonlinear optical response in aluminum nitride nanocages'',Royal Society of Chemistry,2018.
|
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Komal Rizwan, Muhammad Zubair,Nasir Rasool, Tariq Mahmood, Khurshid Ayub, Noorjahan Banu Alitheen, Muhammad Nazirul Mubin Aziz, Muhammad Nadeem Akhtar, Snober Mona Bukhary, Viqar Uddin Ahmad, Mubeen Rani''Palladium (0) catalyzed Suzuki cross-coupling reaction of 2, 5-dibromo-3-methylthiophene: selectivity, characterization, DFT studies and their biological evaluations'',Springer ,2018.
|
|
Muhammad Naeem Ahmed,Muhammad Naeem Ahmed,Khawaja Ansar Yasin,Sadiq-ur-Rehman, Rashid Mehmood,U.Rashid,T.Mahmood,Khurshid Ayub,Muhammad Nawaz Tahir ,Abdul Majeed Khan''Synthesis, characterization, anti-leishmanial activity and in silico studies of 5-(4-Methoxyphenyl)-2-(undecylthio)-1, 3, 4-oxadiazole'',Chemical Society of Pakistan,2018.
|
|
Sajida Munsif, Khurshid Ayub,''Diffusion of alkali metal atoms (Li, Na, K) on aluminum nitride and boron nitride nanocages; a density functional theory study'',ELSEVIER,2018.
|
|
Sajida Munsif, Khurshid Ayub,''Permeability and storage ability of inorganic X12Y12 fullerenes for lithium atom and ion'',ELSEVIER,2018.
|
|
Ali Shokuhi Rad, Khurshid Ayub,''How can nickel decoration affect H2 adsorption on B12P12 nano-heterostructures?'',ELSEVIER,2018.
|
|
Farah Manzoor,Javed Iqbal, Zeenat Zara, Bertil Eliasson, Muhammad Shabir Mahr, Khurshid Ayub''Theoretical Calculations of the Optical and Electronic Properties of Dithienosilole-and Dithiophene-Based Donor Materials for Organic Solar Cells'',ELSEVIER,2018.
|
|
Nafees Iqbal,Abdul Hameed,Syed Abid Ali, Iqra Munir, Saima Khan, Khurshid Ayub, Mariya al-Rashida, Muhammad Islam, Zahid Shafiq, Ralf Ludwig''Acridinedione as selective flouride ion chemosensor: a detailed spectroscopic and quantum mechanical investigation'',Royal Society of Chemistry,2018.
|
|
Hasnain Sajid, Khurshid Ayub,Tariq Mahmood''High sensitivity of polypyrrole sensor for uric acid over urea, acetamide and sulfonamide: a density functional theory study'',ELSEVIER,2018.
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Mazhar Amjad Gilani, Khurshid Ayub,Sobia Tabassum, Urooj Gul, Tariq Mahmood, Abdulrahman I Alharthi, Mshari A Alotaibi, Mohammed Geesi, Rizwan Sheikh''Copper-doped Al12N12 nano-cages: potential candidates for nonlinear optical materials'',Springer Berlin Heidelberg,2018.
|
|
Saghir Abbas, Jamshed Iqbal, Hafiza Huma Nasir, Sumera Zaib, Saqib Ali, Tariq Mahmood, Khurshid Ayub, Muhammad Nawaz Tahir''Carbonic anhydrase inhibition of Schiff base derivative of imino-methyl-naphthalen-2-ol: Synthesis, structure elucidation, molecular docking, dynamic simulation and density functional theory calculations'',ELSEVIER,2018.
|
|
Hira Farooq, Khurshid Ayub,Komal Rizwan, Sarosh Iqbal, Nasir Rasool, Muhammad Nadeem Akhtar, Muhammad Tayyab Ansari, Hira Israr, Tahir Rasheed, Seema Zareen, Tariq Mahmood''Selective arylation of phenol protected propygyl bromide via pd-catalysed Suzuki coupling reaction: synthesis, mechanistic studies by DFT calculations and Their Pharmacological Aspects.'',POLSKIE TOWARZYSTWO FARMACEUTYCZNE,2018.
|
|
Muhammad Naeem Ahmed,Najim A Al-Masoudi,Beenish Sadiq, Khawaja Ansar Yasin, Shahid Hameed, Tariq Mahmood, Khurshid Ayub, Muhammad Nawaz Tahir''Synthesis, crystal structures, computational studies and antimicrobial activity of new designed bis ((5-aryl-1, 3, 4-oxadiazol-2-yl) thio) alkanes'',ELSEVIER,2018.
|
|
Ali Shokuhi Rad, Khurshid Ayub,''Nonlinear optical and electronic properties of Cr-, Ni-, and Ti-substituted C20 fullerenes: A quantum-chemical study'',ELSEVIER,2018.
|
|
Hassan H Hammud, Bassem El Hamaou,Nada H Noubani, Xingliang Feng, Zhong-Shuai Wu, Klaus Mullen, Khurshid Ayub''Carbon-Cobalt Nanostructures as an Efficient Adsorbent of Malachite Green'',Bentham Science Publishers,2018.
|
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Ali Shokuhi Rad, Khurshid Ayub,''Substitutional doping of zirconium-, molybdenum-, ruthenium-, and palladium: An effective method to improve nonlinear optical and electronic property of C20 fullerene'',ELSEVIER,2017.
|
|
Hasnain Sajid, Khurshid Ayub,Tariq Mahmood''An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes'',Springer Berlin Heidelberg,2017.
|
|
Khurshid Ayub, Khurshid Ayub,''Binding affinity and permeation of X12Y12 nanoclusters for helium and neon'',ELSEVIER,2017.
|
|
Ayesha Ilyas, Asim Laeeq Khan,Nawshad Muhammad, Mazhar Amjad Gilani, Khurshid Ayub, Ivo FJ Vankelecom''Supported protic ionic liquid membrane based on 3-(trimethoxysilyl) propan-1-aminium acetate for the highly selective separation of CO2'',ELSEVIER,2017.
|
|
Naveen Kosar, Khurshid Ayub,Tariq Mahmood''Role of dispersion corrected hybrid GGA class in accurately calculating the bond dissociation energy of carbon halogen bond: A benchmark study'',ELSEVIER,2017.
|
|
Zeenat Zara, Khurshid Ayub,Javed Iqbal, Muhammad Irfan, Athar Mahmood, Rasheed Ahmad Khera, Bertil Eliasson''A comparative study of DFT calculated and experimental UV/Visible spectra for thirty carboline and carbazole based compounds'',ELSEVIER,2017.
|
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Saira Sherzaman,Tariq Mahmood, Muhammad Naeem Ahmed, Bilal Ahmad Khan, Khurshid Ayub, Muhammad Nawaz Tahir''Thiobiuret based Ni (II) and Co (III) complexes: synthesis, molecular structures and DFT studies'',ELSEVIER,2017.
|
|
Iram Shahzadi,Javed Iqbal,Aqsa Shaukat, Zeenat Zara, Muhammad Irfan, Bertil Eliasson, Khurshid Ayub''Estimation of optical rotation of ?-alkylidenebutenolide, cyclopropylamine, cyclopropyl-methanol and cyclopropenone based compounds by a Density Functional Theory (DFT) approach'',Wiley-VCH,2017.
|
|
Muhammad Nadeem,Uzma Yunus, Moazzam H Bhatti, Khurshid Ayub, Mazhar Mehmood, Muhammad Jawwad Saif''Crystal structure, spectroscopic, electronic, luminescent and nonlinear optical properties of (s)-4-Amino-5-(1-hydroxy-ethyl)-2,4-dihydro-[1,2,4]triazole-3-thione:A combined experimental and DFT study.'',ELSEVIER,2017.
|
|
Riffat Un Nisa , Khurshid Ayub,''Mechanism of Zn(OTf)2 catalyzed hydroamination–hydrogenation of alkynes with amines: insight from theory'',Royal Society of Chemistry,2017.
|
|
Ali Shokuhi Rad,Ali Shokuhi Rad,khurshid Ayub''O3 and SO2 sensing concept on extended surface of B12N12 nanocages modified by Nickel decoration: a comprehensive DFT study'',ELSEVIER,2017.
|
|
Tariq Mahmood, Khurshid Ayub,Naveen Kosar''DFT study of acceleration of electrocyclization in photochromes under radical cationic conditions: Comparison with recent experimental data'',ELSEVIER,2017.
|
|
Ali Shokuhi Rad, Khurshid Ayub,''Adsorption of thiophene on the surfaces of X12Y12 (X= Al, B, and Y= N, P) nanoclusters; A DFT study'',ELSEVIER,2017.
|
|
Muhammad Nadeem Arshad,Tariq Mahmood, Naveen Kosar, Adullah Muhammad Asiri, Khurshid Ayub, Islam Ullah Khan''Synthesis and Structural Properties of N-(2-bromo-4-nitrophenyl)-3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e][1,2]thiazine-3-carboxamide 1,1-dioxide: A Comparative Experiemtnal and Quantum Chemical Study'',Chemical Society of Pakistan,2017.
|
|
Alina Bari, Khurshid Ayub, Muhammad Irfan, Zeenat Zara, Bertil Eliasson, Javed Iqbal''Benchmark study of bond dissociation energy of SiX (XF, Cl, Br, N, O, H and C) bond using density functional theory (DFT)'',ELSEVIER,2017.
|
|
Saira Sajjad, Khurshid Ayub,Tariq Mahmood''Benchmark study of structural and vibrational properties of scandium clusters'',ELSEVIER,2017.
|
|
Muhammad Sharif,Peter Langer,Khurram Shoaib, Shahzad Ahmed, Sebastian Reimann, Jamshed Iqbal, Muhammad Ali Hashmi, Khurshid Ayub, Nazym Yelibayeva, Meirambek Ospanov, Mirgul Zh Turmukhanova, Zharylkasyn A Abilov''Synthesis of functionalised fluorinated pyridine derivatives by site-selective Suzuki-Miyaura cross-coupling reactions of halogenated pyridines'',De Gruyter,2017.
|
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Ali Shokuhi Rad, Khurshid Ayub,''Adsorption properties of acetylene and ethylene molecules onto pristine and nickel-decorated Al12N12 nanoclusters'',ELSEVIER,2017.
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Maria, Khurshid Ayub, Ralf Ludwig, Javed Iqbal''Phosphides or nitrides for better NLO properties? A detailed comparative study of alkali metal doped nano-cages'',ELSEVIER,2017.
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Khurshid Ayub, Khurshid Ayub,''Transportation of hydrogen atom and molecule through X12Y12 nano-cages'',ELSEVIER,2017.
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Muhammad Naeem Ahmed,Abdul Majeed Khan , Khawaja Ansar Yasin, Raja Ansar Hussain Khan, Tariq Mehmood, Khurshid Ayub, Dilshad Malik, Muhammad Hafeez M. Nawaz Tahir''Synthesis, Crystal Structure, Spectral Analysis, DFT Studies and Antimicrobial Activity of Ethyl 6-(4-(ethoxycarbonyl)-1H-1,2,3-triazol-1-yl)pyridine-3-carboxylate'',Chemical Society of Pakistan,2017.
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Muhammad Irfan, Khurshid Ayub,Javed Iqbal, Sana Sadaf, Bertil Eliasson, Usman Ali Rana, Salah Ud-din Khan''Design of donor–acceptor–donor (D–A–D) type small molecule donor materials with efficient photovoltaic parameters'',Wiley-VCH,2017.
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Ali Shokuhi Rad, Khurshid Ayub,''DFT study of boron trichloride adsorption on the surface of Al12N12 nanocluster'',Taylor & Francis,2017.
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Gulraiz Ahmad, Nasir Rasool,Hafiz Ikram, Samreen Gul Khan, Tariq Mahmood, Khurshid Ayub, Muhammad Zubair, Eman Al-Zahrani, Usman Ali Rana, Muhammad Akhtar, Noorjahan Alitheen''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'',Multidisciplinary Digital Publishing Institute,2017.
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Muhammad Arshad,Tariq Mahmood,Mehwish Jadoon, Zafar Iqbal, Mehwish Fatima, Muhammad Ali, Khurshid Ayub, Ashfaq Mahmood Qureshi, Muhammad Ashraf, Muhammad Nadeem Arshad, Abdullah M Asiri, Amir Waseem''Synthesis, molecular structure, quantum mechanical studies and urease inhibition assay of two new isatin derived sulfonylhydrazides'',ELSEVIER,2017.
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Muhammad Irfan, Khurshid Ayub,Javed Iqbal, Bertil Eliasson, Usman Ali Rana, Salah''Benchmark study of UV/Visible spectra of coumarin derivatives by computational approach'',ELSEVIER,2017.
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Muhammad Adnan, Khurshid Ayub,Javed Iqbal, Shamsa BiBi, Riaz Hussain, Muhammad Nadeem Akhtar, Muhammad Abid Rashid, Bertil Eliasson''Fine Tuning the Optoelectronic Properties of Triphenylamine Based Donor Molecules for Organic Solar Cells'',ELSEVIER,2017.
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Muhammad Naeem Ahmed,,Tariq Mahmood,Khawaja Ansar Yasin, Shahid Hameed, Khurshid Ayub, Ihsan-ul Haq, M Nawaz Tahir''Synthesis, structural studies and biological activities of three new 2-(pentadecylthio)-5-aryl-1, 3, 4-oxadiazoles'',ELSEVIER,2017.
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Khurshid Ayub, Khurshid Ayub,''Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X 12 Y 12 nano-cages'',Royal Society of Chemistry,2016.
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Maria, Khurshid Ayub,Javed Iqbal''Theoretical study of the non linear optical properties of alkali metal (Li, Na, K) doped aluminum nitride nanocages'',Royal Society of Chemistry,2016.
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|
Wajid Rehman,Wajid Rehman, Rehana Yasmeen, Fazal Rahim, Muhammad Waseem, Cun-Yue Guo, Zonera Hassan, Umer Rashid, Khurshid Ayub''Synthesis biological screening and molecular docking studies of some tin (IV) Schiff base adducts'',ELSEVIER,2016.
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Riffat Un Nisa , Khurshid Ayub,Nasir Shahzad''Density functional theory study of linear and non-linear optical properties of Dihydroazulene-vinylheptafulvene photoswitches'',ELSEVIER,2016.
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Ali Shokuhi Rad,Ali Shokuhi Rad, Khurshid Ayub''Coordination of nickel atoms with Al12X12 (X= N, P) nanocages enhances H2 adsorption: a surface study by DFT'',ELSEVIER,2016.
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Ali Shokuhi Rad,Ali Shokuhi Rad,khurshid Ayub''Enhancement in hydrogen molecule adsorption on B12N12 nano-cluster by decoration of nickel'',ELSEVIER,2016.
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Marium Ishtiaq, Abdul Hameed, Iqra Munir, Mariya al-Rashida, Khurshid Ayub, Jamshed Iqbal, Ralf Ludwig, Khalid Mohammed Khan, Syed Abid Ali''Novel quinoxaline based chemosensors with selective dual mode of action: nucleophilic addition and host–guest type complex formation'',Royal Society of Chemistry,2016.
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Fatima Wasim, Khurshid Ayub,Tariq Mahmood''An accurate cost effective DFT approach to study the sensing behaviour of polypyrrole towards nitrate ions in gas and aqueous phases'',Royal Society of Chemistry,2016.
|
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Ali Shokuhi Rad, Khurshid Ayub,''Enhanced electronic and non-linear optical properties of alkali metal (Li, Na, K) doped boron nitride nano-cages'',ELSEVIER,2016.
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Ali Shokuhi Rad,Ali Shokuhi Rad,khurshid Ayub''Detailed surface study of adsorbed nickel on Al12N12 nano-cage'',ELSEVIER,2016.
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Nasir Rasool, Hawa Z.E Jaafar,Aqsa Kanwal, Tehmina Rasheed, Quratulain Ain, Tariq Mahmood, Khurshid Ayub, Muhammad Zubair, Khalid Khan, Muhammad Arshad, Abdullah M Asiri, Muhammad Zia-Ul-Haq''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'',Multidisciplinary Digital Publishing Institute,2016.
|
|
Mohammad M Ibrahim,Basem F Ali, Mahmoud Al-Refai, Khurshid Ayub''Synthesis, spectral characterization and fluorescent assessment of 1, 3, 5-Triaryl-2-pyrazoline derivatives: experimental and theoretical studies'',Springer US,2016.
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Ali Shokuhi Rad, Khurshid Ayub,''Ni adsorption on Al12P12 nano-cage: a DFT study'',ELSEVIER,2016.
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Riffat Un Nisa , Khurshid Ayub,Zanib Sugheer, Muhammad Ali Hashmi, Muhammad Sharif, Mazhar Amjad Gilani, Ralf Ludwig, Tariq Mahmood, Javed Iqbal''Theoretical mechanistic investigation of zinc (II) catalyzed oxidative amidation of benzyl alcohols with amines'',ELSEVIER,2016.
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Riffat Un Nisa , Khurshid Ayub,Tariq Mahmood, Ralf Ludwig''Theoretical mechanistic investigation of zinc (II) catalyzed oxidation of alcohols to aldehydes and esters'',Royal Society of Chemistry,2016.
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Bibi Saima, Khurshid Ayub,Afsar Khan, Riffat Un Nisa, Tariq Mahmood''Theoretical insights into thermal cyclophanediene to dihydropyrene electrocyclic reactions; a comparative study of Woodward Hoffmann allowed and forbidden reactions'',Springer Berlin Heidelberg,2016.
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Khurshid Ayub, Khurshid Ayub, Ralf Ludwig''Gas hydrates model for the mechanistic investigation of the Wittig reaction “on water”'',Royal Society of Chemistry,2016.
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Ali Shokuhi Rad,Ali Shokuhi Rad, Khurshid Ayub''A comparative density functional theory study of guanine chemisorption on Al12N12, Al12P12, B12N12, and B12P12 nano-cages'',ELSEVIER,2016.
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Riffat Un Nisa , Khurshid Ayub,Muhammad Ali Hashmi, Saira Sajjad, Tariq Mahmood, Javed Iqbal''Quantum mechanical investigation on acceleration of electrocyclic reactions through transition metal catalysis'',ELSEVIER,2016.
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Abdul Hameed, Jamshed Iqbal,Syeda Tazeen Zehra, Saba Abbas, Riffat Un Nisa, Tariq Mahmood, Khurshid Ayub, Mariya al-Rashida, Jürgen Bajorath, Khalid Mohammed Khan''One-pot synthesis of tetrazole-1, 2, 5, 6-tetrahydronicotinonitriles and cholinesterase inhibition: Probing the plausible reaction mechanism via computational studies'',ELSEVIER,2016.
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Muhammad Naeem Ahmed,Tariq Mahmood,Khawaja Ansar Yasin, Khurshid Ayub, M Nawaz Tahir, Bilal Ahmad Khan, Muhammad Hafeez, Madiha Ahmed''Click one pot synthesis, spectral analyses, crystal structures, DFT studies and brine shrimp cytotoxicity assay of two newly synthesized 1, 4, 5-trisubstituted 1, 2, 3-triazoles'',ELSEVIER,2016.
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Tariq Mahmood, Khurshid Ayub,Muhammad Arshad, Mazhar Amjad Gilani, Zafar Iqbal''Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analogues'',Springer Berlin Heidelberg,2015.
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Riffat Un Nisa , Khurshid Ayub, Fatima Wasim, Tariq Mahmood, Ralf Ludwig''Mechanistic insight of TiCl 4 catalyzed formal [3+ 3] cyclization of 1, 3-bis (silyl enol ethers) with 1, 3-dielectrophiles'',Royal Society of Chemistry,2015.
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Mnaza Noreen,Vincenzo de Feo, Nasir Rasool, Yasmeen Gull, Muhammad Zubair, Tariq Mahmood, Khurshid Ayub, Faiz-ul-Hassan Nasim, Asma Yaqoob, Muhammad Zia-Ul-Haq''Synthesis, density functional theory (DFT), urease inhibition and antimicrobial activities of 5-aryl thiophenes bearing sulphonylacetamide moieties'',Multidisciplinary Digital Publishing Institute,2015.
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Basem F Ali,Basem F Ali,Zaher Judeh, KhurshidAyub''Synthesis, structure, spectroscopic and DFT studies of zinc (II) and manganese (II) complexes of 2-pyridine carboxaldehyde-N-methyl-N-2-pyridyl hydrazone'',ELSEVIER,2015.
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Elena B. Bekyarova,Robert C. Haddon,Sandip Niyogi, Santanu Sarkar, Xiaojuan Tian, Mingguang Chen, Matthew L Moser, Khurshid Ayub, Reginald H. Mitchell ''Stereochemical effect of covalent chemistry on the electronic structure and properties of the carbon allotropes and graphene surfaces'',ELSEVIER,2015.
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Muhammad Kamran, Habib Ullah,A Shah Anwar-ul-Haq, Salma Bilal, Asif A Tahir, Khurshid Ayub''Combined experimental and theoretical study of poly (aniline-co-pyrrole) oligomer'',ELSEVIER,2015.
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Huma Aslam Bhatti,Huma Aslam Bhatti,Nizam Uddin, Khurshid Ayub, Bibi Saima, Maliha Uroos, Jamshed Iqbal, Shazia Anjum, Mark Edward Light, Abdul Hameed, Khalid Mohammed Khan''Synthesis, characterization of flavone, isoflavone, and 2,3-dihydrobenzofuran-3-carboxylate and density functional theory studies'',Wiley-VCH,2015.
|
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alma Bibi,Salma Bilal,Habib Ullah, Shah Masood Ahmad, Anwar-ul-Haq Ali Shah, Asif Ali Tahir, Khurshid Ayub ''Molecular and electronic structure elucidation of polypyrrole gas sensors'',ACS,2015.
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Nasir Khan, Khurshid Ayub, Nadeem S Sheikh, Ather F Khan, Ralf Ludwig, Tariq Mahmood, Wajid Rehman, Yasair SS Al-Faiyz''Towards thermally stable cyclophanediene-dihydropyrene photoswitches'',Springer Berlin Heidelberg,2015.
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Zakir Ullah, Khurshid Ayub, Abdur Rauf, Muhammad Yaseen, Waseem Hassan, Muhammad Tariq, Asif Ali Tahir, Habib Ullah''Density functional theory and phytochemical study of 8-hydroxyisodiospyrin'',ELSEVIER,2015.
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|
Shah Masood Ahmad,Anwar-ul-Haq Ali Shah,Salma Bibi, Salma Bilal, Khurshid Ayub''Spectral and electronic properties of p-conjugated oligomers and polymers of Poly (o-chloroaniline-co-o-toluidine) calculated with density functional theory'',ELSEVIER,2015.
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Taj Ur Rahman, Khurshid Ayub,Ghias Uddin, Riffat Un Nisa, Ralf Ludwig, Wajiha Liaqat, Tariq Mahmood, Ghulam Mohammad, M Iqbal Choudhary''Spectroscopic and density functional theory studies of 7-hydroxy-3'-methoxyisoflavone: a new isoflavone from the seeds of Indigofera heterantha (Wall)'',ELSEVIER,2015.
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Khurshid Ayub, Khurshid Ayub,''Aromaticity of 15, 16-dimethyldihydropyrene relative to benzene and strain energies of elusive [e]-fused bis-dimethyldihydropyrenes'',ELSEVIER,2015.
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Muhammad Arshad,Tariq Mahmood ,Aisha Bibi, Khurshid Ayub, Abdullah Asiri''Synthesis, crystal structures and spectroscopic properties of triazine-based hydrazone derivatives; a comparative experimental-theoretical study'',ELSEVIER,2015.
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Maria, Khurshid Ayub,''Aromaticities of five membered heterocycles through dimethyldihydropyrenes probe by magnetic and geometric criteria'',Hindawi,2015.
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Taj Ur Rahman, Khurshid Ayub, Mohammad Arfan, Tariq Mahmood, Wajiha Liaqat, Mazhar Amjad Gilani, Ghias Uddin, Ralf Ludwig, Khair Zaman, M Iqbal Choudhary, Khanzadi Fatima Khattak''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'',ELSEVIER,2015.
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Muhammad Nadeem Arshad,Tariq Mahmood,Abdullah M Asiri, Khalid A Alamry, Mazhar Amjad Gilani, Khurshid Ayub, Abdulhadi Salih Birinji''Synthesis, crystal structure, spectroscopic and density functional theory (DFT) study of N-[3-anthracen-9-yl-1-(4-bromo-phenyl)-allylidene]-N-benzenesulfonohydrazine'',ELSEVIER,2015.
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Fazl-i-Sattar,Habib Ullah,Zakir Ullah, Ata-ur-Rahman, Abdur Rauf, Muhammad Tariq, Asif Ali Tahir, Khurshid Ayub ''Phytochemical, spectroscopic and density functional theory study of Diospyrin, and non-bonding interactions of Diospyrin with atmospheric gases'',ELSEVIER,2015.
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Sobia Tabassum,Sobia Tabassum,Mazhar Amjad Gilani, Khurshid Ayub, Rene Wilhelm''First examples of carbene-catalyzed allylation of benzaldehyde with allyltrichlorosilane'',Springer Berlin Heidelberg,2015.
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Muhammad Nadeem Arshad,Muhammad Tariq Saeed,Tariq Mahmood, Ather Farooq Khan, Muhammad Zia-Ur-Rehman, Abdullah M. Asiri, Islam Ullah Khan, Riffat Un Nisa, Khurshid Ayub, Azam Mukhtar ''Synthesis, Crystal Structure and Spectroscopic Properties of 1,2-Benzothiazine Derivatives: An Experimental and DFT Study'',Chines Society,2015.
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Umar Farooq, Afsar Khan,Khurshid Ayub, Muhammad Ali Hashmi , Rizwana Sarwar ,Saleha Suleman Khan , Ajmal Khan Mumtaz Ali''Spectroscopic and Density Functional Theory Studies of a New Rosane Type Diterpenoid from Stachys parviflora'',ACG Publications,2015.
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Muhammad Yar,Muhammad Yar,Muhammad Arshad, Ariba Farooq, Mazhar Amjad Gilani, Khurshid Ayub, Asma Ejaz, Anupriya Kumar, Ichiya Ninomiya''Synthesis and DPPH scavenging assay of reserpine analogues, computational studies and in silico docking studies in AChE and BChE responsible for Alzheimer's disease'',Brazilian Society,2015.
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Maria, Khurshid Ayub,Riffat Un Nisa, Muhammad Hanif, Adeem Mahmood ''Aromaticities of azines relative to benzene; a theoretical approach through the dimethyldihydropyrene probe'',Wiley-VCH,2014.
|
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Habib Ullah, Khurshid Ayub,Anwar-ul-Haq Ali Shah, Salma Bilal''Doping and dedoping processes of polypyrrole: DFT study with hybrid functionals'',American Chemical Society,2014.
|
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Tran Quang Hung, Peter Langer,Ngo Ngoc Thang, Tuan Thanh Dang, Khurshid Ayub, Alexander Villinger, Aleksej Friedrich, Stefan Lochbrunner, Gerd-Uwe Flechsig''Palladium catalyzed synthesis and physical properties of indolo [2, 3-b] quinoxalines'',Royal Society of Chemistry,2014.
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Maria, Khurshid Ayub,Muhammad Hanif, Tariq Mahmood, Ralf Ludwig''Aromaticity of azines through dyotropic double hydrogen transfer reaction'',Springer Berlin Heidelberg,2014.
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Ayesha Babar, Khurshid Ayub,Huma Khalid, Sarah Saleem, Amir Waseem, Tariq Mahmood, Munawar Ali Munawar, Ghulam Abbas, Ather Farooq Khan''Synthesis, characterization and density functional theory study of some new 2-anilinothiazoles'',ELSEVIER,2014.
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Christopher PJ Schubert, Robert P Lemieux, Andreas Bogner, Jan H Porada, Khurshid Ayub, Tamer Andrea, Frank Giesselmann''Design of liquid crystals with ‘de Vries-like’properties: carbosilane-terminated 5-phenylpyrimidine mesogens suitable for chevron-free FLC formulations'',Royal Society of Chemistry,2014.
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Muhammad Ali Hashmi,Afsar Khan, Khurshid Ayub, Umar Farooq''Spectroscopic and density functional theory studies of 5, 7, 3', 5'-tetrahydroxyflavanone from the leaves of Olea ferruginea'',ELSEVIER,2014.
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Khurshid Ayub,Reginald H Mitchell,''Syntheses of Dihydropyrene–Cyclophanediene Negative Photochromes Containing Internal Alkenyl and Alkynyl Groups and Comparison of Their Photochemical and Thermochemical Properties'',American Chemical Society,2014.
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Javed Iqbal, Khurshid Ayub, Muhammad Nadeem Arshad, Yue Wang''Photophysical, Electrochemical Properties and Temperature Dependent Geometrical Isomerism in Alkyl Quinacridonediimines'',Royal Society of Chemistry RCS,2014.
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Habib Ullah, Khurshid Ayub,Abdur Rauf, Zakir Ullah, Fazl-i-Sattar, Muhammad Anwar, Anwar-ul-Haq Ali Shah, Ghias Uddin''Density functional theory and phytochemical study of Pistagremic acid'',ELSEVIER,2014.
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Habib Ullah, Khurshid Ayub,Anwar-ul-Haq Ali Shah, Salma Bilal''DFT Study of Polyaniline NH3, CO2, and CO Gas Sensors: Comparison with Recent Experimental Data'',American Chemical Society,2013.
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Huma Khalid,Muhammad Monim-ul-Mehboob,Muhammad Hanif, Muhammad Ali Hashmi, Tariq Mahmood, Khurshid Ayub, ''Copper complexes of bioactive ligands with superoxide dismutase activity'',Bentham Science Publishers,2013.
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Rizwan ul Haq,Rizwan ul Haq,Abdul Wahab, Khurshid Ayub, Khalid Mehmood, M. Azhar Sherkheli, Rafeeq Alam Khan, Mohsin Raza''Antitussive Efficacy and Safety Profile of Ethyl Acetate Fraction'',Hindawi Publishing Corporation,2013.
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Habib Ullah, Khurshid Ayub,Zakir Ullah, Muhammad Hanif, Raziq Nawaz, Salma Bilal, Anwar Ul Haq Ali Shah''Theoretical insight of polypyrrole ammonia gas sensor'',ELSEVIER,2013.
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Xiao-Feng Wu,Matthias Beller,Muhammad Sharif, Anahit Pews-Davtyan, Peter Langer, Khurshid Ayub''The First ZnII-Catalyzed Oxidative Amidation of Benzyl Alcohols with Amines under Solvent-Free Conditions'',Wiley-VCH,2013.
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Khurshid Ayub,,''DFT studies of halogen bonding abilities of nitrobenzene with halogens and chlorofluorocarbons'',Chemical Society of Pakistan,2013.
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Habib Ullah,Anwar-ul-Haq, Ali Shah, Khurshid Ayub, Salma Bilal''Density Functional Theory Study of Poly(o-phenylenediamine) Oligomers'',American Chemical Society,2013.
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Nasir Shahzad, Khurshid Ayub,Riffat Un Nisa''Substituents effect on thermal electrocyclic reaction of dihydroazulene–vinylheptafulvene photoswitch: a DFT study to improve the photoswitch'',Springer US,2013.
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Viktor O. Iaroshenko,Peter Langer, Dmytro Ostrovskyi, Khurshid Ayub, Anke Spannenberg''Synthesis of 4-trifluoromethylpyridines by [5+1] cyclization of 3-hydroxy-pent-4-yn-1-ones with urea'',Wiley-VCH,2013.
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V. Jayalakshmi,R. P. Lemieux,Khurshid Ayub ''Electroclinic Effect in Axially Chiral Organosiloxane Liquid Crystals'',aylor & Francis Group,2012.
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Ghazwan Ali Salman, Peter Langer,Riffat Un Nisa, Viktor O Iaroshenko, Jamshed Iqbal, Khurshid Ayub''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. '',Royal Society of Chemistry,2012.
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Verena Specowius, Peter Langer,Franziska Bendrath, Marleen Winterberg, Khurshid Ayub''Synthesis of Functionalized Indolizines by Lewis Acid-Mediated Cyclocondensation of 3-(Pyridin-2-yl)-propiolates with Enones'',Wiley-VCH,2012.
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Zakir Hussain, S. Holger Eichhorn, Henning Hopf , Khurshid Ayub''Synthesis of 2,6-disubstituted tetrahydroazulene derivatives'',Beilstein,2012.
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HyungGuen Yoon,Satyendra Kumar,Dena M Agra-Kooijman, Khurshid Ayub, Robert P Lemieux''Direct observation of diffuse cone behavior in de Vries smectic-A and-C phases of organosiloxane mesogens'',American Physical Society,2011.
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Khurshid Ayub,Reginald H Mitchell,Rui Li, Cornelia Bohne, Richard Vaughan Williams''Calculation driven synthesis of an excellent dihydropyrene negative photochrome and its photochemical properties'',American Chemical Society,2011.
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Khurshid Ayub, Robert P Lemieux,Mark Moran, Carmen Lazar''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'',American Chemical Society,2010.
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Jeffrey C Roberts,Robert P Lemieux,Nadia Kapernaum, Qingxiang Song, Dorothee Nonnenmacher, Khurshid Ayub, Frank Giesselmann''Design of liquid crystals with “de Vries-like” properties: frustration between SmA-and SmC-promoting elements'',American Chemical Society,2010.
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Kenneth K Laali,Stephen G Robinson,Takao Okazaki, Reginald H. Mitchell, Khurshid Ayub, Rui Zhang ''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 p switching'',American Chemical Society,2008.
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Naveen Kosar , Saba Kanwal, Hasnain Sajid , Khurshid Ayub , Mazhar Amjad Gilani , Khalid Elfaki Ibrahim , Mansour K. Gatasheh f, Y. Sheena Mary''Frequency-dependent nonlinear optical response and refractive index investigation of lactone-derived thermochromic compounds'',ELSEVIER,.
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Iqra Ejaz,Faiza Ahsan,Misbah Asif , Khurshid Ayub ''Polaronic state of conducting oligomer as a new approach to design non-lieaner optical materials: A case study of oligofurans'',ELSEVIER,.
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Sabra Yousaf,Talal Akhtar, Najla AlMasoud , Khurshid Ayub , Sana Rauf , Muhammad Tariq , Muhammad Yar , Taghrid S. Alomar , Hafiz Muhammad Asif , Zeinhom M. El-Bahy''Porphyrin-Anhydride Co-Sensitization Strategy for Enhanced Photovoltaic Performance in DSSC: A Combined Experimental and Theoretical Approach '',ELSEVIER,.
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Sehrish Sarfaraz, Muhammad Yar,Muhammad Umair Ashraf , Khurshid Ayub''Highly efficient transition metal doped C24 electrocatalysts for hydrogen evolution reaction: Kinetic and thermodynamic aspects '',ELSEVIER,.
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Muhammad Aetizaz,Faizan Ullah, Sehrish Sarfaraza, Tariq Mahmood and Khurshid Ayub''Robust and facile detection of formaldehyde through transition metals doped olympicene sensors: a step forward DFT investigation'',ROYAL SOCIETY OF CHEMISTRY,.
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Sehrish Sarfaraz,Muhammad Yar,Nadeem S. Sheikh, Imene Bayach, and Khurshid Ayub''MetallofullerenesasRobustSingle-AtomCatalystsforAdsorptionandDissociationofHydrogenMolecules:A DensityFunctionalStudy'',ACS OMEGA,.
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Sajida Munsif , Khurshid Ayub,Mohammad Nur-e-Alam , Sarfaraz Ahmed , Aftab Ahmad , Zaheer Ul-Haq ''Sensing of H2S, NO2, SO2, and O3 through pristine and Ni-doped Zn12O12 nanocage'',ELSEVIER,.
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Naveen Kosar ,Sana Noreen , Khurshid Ayub , Muhammad Imran , Tariq Mahmood ''Structural, Non-linear optical response and ultraviolet transparency of superalkalis (Li3O, Na3O, K3O)-doped bowel shape silicon carbide nanoclusters'',ELSEVIER,.
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Taghrid S. AlOmar,Abdur Rauf,Umer Rashid, Sehrish Sarfaraz, Khurshid Ayub, Fahad Hussain, Najla Almasoud, Abdulaziz S. AlOmar, Gauhar Rehman, Zubair Ahmad, Naveed Muhammad & Zafar Ali Shah''Molecular docking, DFT studies, and antiinflammatory evaluation of peshawaraquinone isolated from Fernandoa adenophylla'',Taylor & Francis online,.
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Ali Raza Ayub,Gulzaib Basharat ,Salba Arshad , Sidra Nazir, Hira Hamid, Saher Mubeen Arshed, Muhammad Nauman Zahid, Javed Iqbal, Khurshid Ayub''A quantum mechanical investigation of nanocone oxide as a drug carrier for zidovudine: AIDS drug'',ELSEVIER,.
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Muhammad Sohaib,Hasnain Sajid,Sehrish Sarfaraz , Malai Haniti Sheikh Abdul Hamid , Mazhar Amjad Gilani , Muhammad Ans , Tariq Mahmood , Shabbir Muhammad , Mohammed A. Alkhalifah , Nadeem S. Sheikh c , Khurshid Ayub''Enhanced nonlinear optical response of alkalides based on stacked Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane '',ELSEVIER,.
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Sania Bibi,Sehrish Sarfaraz ,Muhammad Iqbal Zaman , Abdul Niaz , Jamie Morgan , Muhammad Ans , Khurshid Ayub ''A sensitive voltammetric and density functional theory calculations analysis for the direct interaction of sulfide ion with the multiwalled carbon nanotube'',ELSEVIER,.
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Sehrish Sarfaraz,Muhammad Yar, Khurshid Ayub''The electronic properties, stability and catalytic activity of metallofullerene (M@C60) for robust hydrogen evolution reaction: DFT insights'',ELSEVIER,.
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Naveen Kosar,Saba Kanwal, Malai Haniti S. A. Hamid , Khurshid Ayub , Mazhar Amjad Gilani , Muhammad Imran , Muhammad Arshad , Mohammed A. Alkhalifah , Nadeem S. Sheikh and Tariq Mahmood ''Role of Delocalization, Asymmetric Distribution of p-Electrons and Elongated Conjugation System for Enhancement of NLO Response of Open Form of Spiropyran-Based Thermochromes'',molecules,.
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Sehrish Sarfaraz , Muhammad Yar, Ahmed Lakhani , Nadeem S. Sheikh , Imene Bayach , Khurshid Ayub ''Probing the catalytic activity of first-row transition metal doped C20 fullerene as remarkable HER electrocatalysts: A DFT study'',ELSEVIER,.
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Junaid Yaqoob,Sobia Tabassum,Hamad AlMohamadi, Tariq Mahmood, Khurshid Ayub, Asim Laeeq Khan, Muhammad Yasin and Mazhar Amjad Gilani''Exploring the second-order polarizability of copper doped silicon carbide nanocluster: toward a new NLO material'',IOP science,.
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Satenik Mkrtchyan,Mohanad Shkoor,Mandalaparthi Phanindrudu, Miroslav Medved', Olena Sevastyanova, and Viktor O. Iaroshenko''MechanochemicalDefluorinativeArylationof Trifluoroacetamides:An Entryto Aromatic Amides'',The journal of Organic Chemistry,.
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Sehrish Sarfaraz,Riaz Hussain,Ahmed Lakhani and Khurshid Ayub''Fine-Tuning of the Electronic and Optical Properties of Dodecabenzocoronene through Boron and Nitrogen Doping: A DFT Insight'',World Scientific connecting great mind,.
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Waqar Ali Zahid,Waqas Akram,Muhammad Fiaz Ahmad , Khurshid Ayub , Javed Iqbal''Designing of dimethylfluorene-based hole transport materials for high-performance organic/perovskite solar cells'',ELSEVIER,.
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Naveen Kosar,Sunaina Wajid,Khurshid Ayub, Mazhar Amjad Gilani , Nur Hazimah Binti Zainal Arfan , Malai Haniti Sheikh Abdul Hamid , Muhammad Imran , Nadeem S. Sheikh , Tariq Mahmood''Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C6O6Li6 electrides'',ELSEVIER,.
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Misbah Asif,Sana Qureshi, Hasnain Sajid · Naveen Kosar · Mazhar Amjad Gilani · Khurshid Ayub · Muhammad Arshad · Muhammad Azeem · Muhammad Akbar Shahid · Umar Farooq· Tariq Mahmood''Sensing Performance of Heptazine-Based C3N4 Quantum Dot Toward Highly Toxic Environmental Pollutants, Amides, and Acetyl Derivatives'',Springer,.
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Maria Younas,Muhammad Yar , Hamad AlMohamadi , Tariq Mahmood , Khurshid Ayub , Asim Laeeq Khan''A rational design of covalent organic framework supported single atom catalysts for hydrogen evolution reaction: A DFT study'',ELSEVIER,.
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Naveen Kosar,Hasnain Sajid, Mohammad Z. Ahmed , Khurshid Ayub , Tariq Mahmood''Superalkalis fabricated Te-containing [8]circulenes as outstanding NLO materials; a DFT perspective'',ELSEVIER,.
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Annum Ahsan,Faiza Fayyaz, Sehrish Sarfaraz , Malai Haniti S.A. Hamid , Natasha A. Keasberry, Khurshid Ayub , Nadeem S. Sheikh''A three orders of magnitude increase in nonlinear optical response by external electric field on Cryptand[2.2.2] (C222) based alkaline earthides'',Cell Press,.
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Aqsa Nisar,Sobia Tabassum,Khurshid Ayub, Tariq Mahmood, Hamad AlMohamadi, Asim Laeeq Kham, Muhammad Yasin, R. Nawaz Mazhar Amjad Gilani''Photoswitchable nonlinear optical properties of azobenzene-based supramolecular complexes: insights from density functional theory'',ROYAL SOCIETY OF CHEMISTRY,.
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Hafiza Saba Samreen,Ajaz Hussain,d Ketones: Experimental and in silico approach, Hafiza Saba Samreen, Ajaz Hussain, Muhammad Yar, Mohammed Battah Alshammari, Khurshid Ayub, Muhammad Adeel, Muhammad tariq''Photophysical and biological aspects of a, ß-unsaturated ketones: Experimental and in silico approach'',WILEY,.
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Ali Raza Ayub,Muhammad Zeshan,operties of super salt doped boron nitride cage, Ali Raza Ayub, Muhammad Zeshan, Salba Arshad, Saqib Shafiq, Muhammad Umair Kamal, Naila Ghani, Khurshid Ayub, Shaimaa A. M. Abdelmohsen, Meznah M. Alanazi, Javed Iqbal''Density functional theory (DFT) study of non-linear optical properties of super salt doped boron nitride cage'',ELSEVIER,.
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Iqra Ejaz,Sehrish Sarfaraz,khurshid Ayub''Enhancementin NonlinearOpticalResponseof OligothiophenesbyInductionof Polarons'',ACS publications,.
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Satenik Mkrtchyan,Vishal B. Purohit,Sehrish Sarfaraz, Muhammad Yar, Khurshid Ayub, and Viktor O. Iaroshenko''Metal-Free Supramolecular Reduction of Nitro Compounds into the Cucurbit[7]uril Cavity: Testing the Enabling Technique in Aqueous Media'',ACS publications,.
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Satenik Mkrtchyan,Vishal B Purohit,Spartak Khutsishvili, Jela Nociarova, Muhammad Yar, Tariq Mahmood, Khurshid Ayub, Simon Budzak, Marek Skorsepa, and Viktor O Iaroshenko''Mechanochemical Defluorinative Acylation of ortho-Hydroxyarylenaminones by CF3-Compounds: Synthesis of 3-Acylchromones'',WILEY,.
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Muniba Iqbal,Ajaz Hussai,Riaz Hussain, Khurshid Ayub*, Muhammad Yar, Faiz Rasool, Muhammad Imran, Mohammed A Assiri, Abdul Satta''Computer aided design and evaluation of benzothiadiazole based non-fullerene acceptors for organic solar cells application'',ELSEVIER,.
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Ali Raza Ayub,Muhammad Zeshan,Maroof Ahmed Khan, Shehwas Kalsoom, Salba Arshad, Naila Ghani, Muhammad Ateeb, Muhammad Umar Dad, Mohammad Mahtab Alam, Khurshid Ayub and Javed Iqba''Nonlinear Optical Properties of Hybrid Materials of Neodymium Metal Doped Boron Nitride: Comprehensively Study via Silico-Technique'',Springer,.
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Shanza Hameed,Muhammad Waqas,Saba Zahid, Shehla Gul, Ahmed M Shawky, Nafia S. Alatawi, Rao Aqil Shahzad, Ijaz Ahmed Bhatti, Khurshid Ayub, Javed Iqbal, Rasheed Ahmad Khera''Quantum Chemical Approach of Hexaammine (NH3)6 complexant with alkali and alkaline earth metals for their potential use as NLO materials'',ELSEVIER,.
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Imene Bayach,Imene Bayach,Mohammed A. Al-Khalifah, Misbah Asif, Khurshid Ayub*, Nadeem S. Sheikh''Nonlinear Optical Properties and Phototunable Absorption of a Substituted Dihydroazulene–Vinylheptafulvene Pair of Photochromes'',ACS publications,.
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Uroosa Sohail,Faizan Ullah,Nur Hazimah Binti Zainal Arfan, Malai Haniti Sheikh Abdul Hamid, Tariq Mahmood, Nadeem S. Sheikh, Khurshid Ayub''Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation'',molecules,.
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Rao Aqil Shahzad,Riaz Hussain,Javed Iqbal, Khurshid Ayub''Quantum chemical study of structural, linear, and nonlinear optical response of pure silver clusters Agn (n = 2–10)'',ELSEVIER,.
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Safiah A. Alramadhan,Hassan H. Hammud,Basem F. Ali, Hazem A Ghabbour, Sehrish Sarfaraz, Khurshid Ayub''Structures, Characterization and DFT Studies of Four Novel Nickel Phenanthroline Complexes'',Crystals,.
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Amina Rafique,Shabbir Muhammad,Javed Iqbal, Abdullah G. Al-Sehemi, Mohammad Y. Alshahrani, Khurshid Ayub, Mazhar Amjad Gilani''Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis'',ELSEVIER,.
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Mohammed A. Alkhalifah,Nadeem S. Sheikh,ntry into nonlinear optical materials, Mohammed A. Alkhalifah, Nadeem S. Sheikh, Yasair S. S. Al-Faiyz, Imene Bayach, Ralf Ludwig, Khurshid Ayub''Rational Design, Stabilities and Nonlinear Optical Properties of Non-Conventional Transition Metalides; New Entry into Nonlinear Optical Materials'',MDPI,.
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Qing-Dong Zhou,Guo-Fei Hu,Sehrish Sarfaraz, Khurshid Ayub,* Beibei Xiao, Kanglei Liu, Xiaodong Yin, Nan Wang,''InternalB?O BondFacilitatedPhoto/ThermalIsomerizationofTetra-CoordinatedBoranes'',ACS publications,.
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Naveen Kosar,Laraib Zari,Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood''Giant NLO response and ultraviolet transparency of superalakalis decorated C6O6Li6 complexes; a DFT perspective'',IOP science,.
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Atazaz Ahsin,Akhtar Ali,Khurshid Ayub''Transition metals based metalides TM-Janus-TM (where TM=Sc–Zn and Janus=F6C6H6); A theoretical study of nonconventional metalides with excellent static and dynamic nonlinear optical properties'',ELSEVIER,.
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Maria Asghar,Ahmed Lakhani,Hassan Hammud, Misbah Asif, Nadeem S. Sheikh, Muhammad Ali Hashmi, Ralf Ludwig, Khurshid Ayub''Chiral Recognition of Amino Acids Using CC2 Porous Organic Cages'',ACS publications,.
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Sehrish Sarfaraz,Muhammad Yar,,Nadeem S. Sheikh, Imene Bayach, Khurshid Ayub''Transition Metal-Doped C20 Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction'',ACS publications,.
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Misbah Asif,Hasnain Sajid,Khurshid Ayub, Mazhar Amjad Gilani, Naeem Anwar and Tariq Mahmood''Therapeutic potential of oxo-triarylmethyl (oxTAM) as a targeted drug delivery system for nitrosourea and fluorouracil anticancer drugs; A first principles insight'',ELSEVIER,.
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Abdulrahman Allangawi,Mona A. Aziz Aljar,Khurshid Ayub, Ahmed Abd El-Fattah, Tariq Mahmood,''Removal of methylene blue by using sodium alginate-based hydrogel; validation of experimental findings via DFT calculations'',ELSEVIER,.
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Imene Bayach,Sehrish Sarfaraz ,Nadeem S. Sheikh, Kawther ElAmer, Nadiah Almutlaq and Khurshid Ayub''Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts'',MDPI,.
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Muhammad Nauman Zahid,Misbah Asif,system toward Foscarnet anti-HIV drug, Muhammad Nauman Zahid, Misbah Asif, Hasnain Sajid, Naveen Kosar, Muhammad Akbar Shahid, Abdulrahman Allangawi, Khurshid Aub, Muhammad Azeem, Tariq Mahmood''Therapeutic efficiency of B3O3 quantum dot as a targeted drug delivery system toward Foscarnet anti-HIV drug'',ELSEVIER,.
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Naveen Kosar,Sunaina Wajid,Sunaina Wajid, Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood''First, second and third order NLO response of alkaline earth metals doped C6O6Li6 organometallic complexes'',ELSEVIER,.
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Misbah Asif,Hasnain Sajid,Sana Qureshi, Mazhar Amjad Gilani, Tariq Mahmood, Khurshid Ayub''Boron-rich triphenylene COF based electrides having excellent nonlinear optical activity'',ELSEVIER,.
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Hassan H Hammud,Muhammad Yar,Imene Bayach and Khurshid Ayub''Covalent Triazine Framework C6N6 as an Electrochemical Sensor for Hydrogen-Containing Industrial Pollutants. A DFT Study'',MDPI,.
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Sehrish Sarfaraz,Muhammad Yar,Riaz Hussain, Khurshid Ayu''Adsorption and dissociation of H2 molecule over first-row transition metal doped C24 nanocage as remarkable SACs: A comparative study'',ELSEVIER,.
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Rehana Bano,Khurshid Ayub,Tariq Mahmood, Muhammad Arshad, Ahsan Sharif, Sobia tabassum, Mazhar Amjad Gilani''Diamondoid as potential nonlinear optical material by superalkali doping: A first principles study'',ELSEVIER,.
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Abdulrahman Allangawi,Khadija Alsayed Jalal,Khurshid Ayub, Mazhar Amjad Gilani and Tariq Mahmood''Chemical sensing ability of aminated graphdiyne (GDY-NH2) toward highly toxic organic volatile pollutants'',ELSEVIER,.
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Naveen Kosar,Sunaina Wajid,khurshid Ayub''Excellent Static and dynamic hyperpolarizabilities of TM@C6O6Li6 (TM = Sc, Ti, V, Cr and Mn) complexes to prove their NLO applications'',ELSEVIER,.
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Imene Bayach,Atazaz Ahsin,Safi Ullah Majid, Umer Rashid, Nadeem Sadiq Sheikh and Khurshid Ayub''Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C3O[C(CN)2]2M3 (where M = Li, Na, and K) Clusters: A DFT Study'',MDPI,.
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Yaser Arshed,Maria Asghar,, Muhammad Yar, Tamseela Bibi, Khurshid Ayub''Transition Metal Doped Boron Nitride Nanocages as High Performance Nonlinear Optical Materials: A DFT Study'',SPRINGER,.
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Abdulrahman Allangawi,Khurshid Ayub,Mazhar Amjad Gilani, Tariq Mahmood''First row transition metal doped B12P12 and Al12P12 nanocages as excellent single atom catalysts for the hydrogen evolution reaction'',ELSEVIER,.
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Faiz Rasoo,Ajaz Hussain,Tania Shamim Rizvi, Muhammad Yar, Khurshid Ayub, Muhammad Khalid, Ahmed Al-Harrasi, Mehreen Latee, Sonia Iqbal''Combined experimental and computational approach toward biological, physicochemical and quantum chemical aspects of substituted 1-[5-phenyl-3-(2-trifluoromethyl-phenyl)-4,5-dihydro-pyrazol-1-yl]-ethanone'',ELSEVIER,.
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Faizan Ullah,Mazhar Gilani,Muhammad Imran, Khurshid Ayub and Tariq Mahmood''Potential of first row transition metal decorated graphtriyne quantum dots as single atom catalysts towards hydrogen evolution reaction (HER)'',IOP science,.
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Abdulrahman Allangawi,Naveen Kausar,atalysts for the hydrogen evolution reaction Abdulrahman Allangawi, Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani, Nur Hazimah Binti Zainal Arfan, Malai Haniti Sheikh Abdul Hamid, Muhammad Imran, Nadeem S. Sheikh and Tariq Mahmood''Decorating Mg12O12 Nanocage with Late First-Row Transition Metals To Act as Single-Atom Catalysts for the Hydrogen Evolution Reaction'',ACS OMEGA,.
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Faiza Ahsan,Khurshid Ayub,''Transition metalides based on facially polarized all-cis-1,2,3,4,5,6-hexafluorocyclohexane – a new class of high performance second order nonlinear optical materials'',ROYAL SOCIETY OF CHEMISTRY,.
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Muniba Iqbal,Asma Aziz,non-fullerene acceptors through end cap modification, Muniba Iqbal; Asma Aziz; Riaz Hussain; Muhammad Yar, Khurshid Ayub, M. Rehan Shah Gillani, Muhammad Imran, Muhammad A Assiri, Ajaz Hussain''Tailoring the solar cell efficiency of Y-series based non-fullerene acceptors through end cap modification'',ELSEVIER,.
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Yasair S. S. Al-Faiyz,Sehrish Sarfaraz ,Muhammad Yar, Sajida Munsif, Adnan Ali Khan, Bin Amin, Nadeem S. Sheikh & Khurshid Ayub''Efficient detection of nerve agents through carbon nitride quantum dots: A DFT approach Yasair S. S. Al-Faiyz, Sehrish Sarfaraz, Muhammad Yar, Sajida Munsif, Adnan Ali Khan, Bin Amin, Nadeem S. Sheikh & Khurshid Ayub*, Nanomaterials, 2023, 13, 251 ('',MDPI,.
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Shoaib Khan,Hayat Ullah,Muhammad Taha, Fazal Rahim, Maliha Sarfraz, Rashid Iqbal, Naveed Iqbal, Rafaqat Hussain, Syed Adnan Ali Shah, Khurshid Ayub, Marzough Aziz Albalawi, Mahmoud A. Abdelaziz, Fatema Suliman Alatawi, Khalid Mohammed Khan''Synthesis, DFT Studies, Molecular Docking and Biological Activity Evaluation of Thiazole-Sulfonamide Derivatives as Potent Alzheimer’s Inhibitors'',MDPI,.
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Sonia Iqbal,Khursheed Ahmed,Fahim Ayaz, Ayesha Khan, Khurshid Ayub, Ahmad Nauman Shah Saqib, Muhammad Hamid Butt, Muhammad Ali Hashmi''Transition Metals Incorporated on Phosphorene Sheet as Cost-Effective Single Atom Catalysts for Hydrogen Evolution Reaction: A DFT Study, Sonia Iqbal, Khursheed Ahmed, Fahim Ayaz, Ayesha Khan, Khurshid Ayub, Ahmad Nauman Shah Saqib, Muhammad Hamid Butt, Muhamm'',ELSEVIER,.
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Saleh S. Alarfaji,Doua Fatima,Bakhat Ali, Abdul Sattar, Riaz Hussain, Riaz Hussain, Khurshid Ayub''Computational Investigation of Near-Infrared-Absorbing Indeno[1,2-b]indole Analogues as Acceptors in Organic Photovoltaic Devices'',ACS OMEGA,.
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Ahmed Bilal Shah,Sehrish Sarfaraz ,Muhammad Yar Nadeem Sadiq Sheikh, Hassan H. Hammud, Khurshid Ayub''Remarkable Single Atom Catalyst of Transition Metal (Fe, Co & Ni) Doped on C2N Surface for Hydrogen Dissociation Reaction'',MDPI,.
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Abdulrahman Allangawi,Hasnain Sajid,Khurshid Ayub, Mazhar Amjad Gilani, Mohammed Salim Akhter, Tariq Mahmood''High drug carrying efficiency of boron-doped Triazine based covalent organic framework toward anti-cancer tegafur; a theoretical perspective'',ELSEVIER,.
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Naveen Kosar,Maryium Bibi,Faizan Ullah, Mazhar Amjad Gilani, Mohammed Salim Akhter, Khurshid Ayub*, Tariq Mahmood''Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) Complex'',SPRINGER,.
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Alvina Rasool,Saba Zahid,Abraham Elmushyakhi, Muhammad Ans, Khurshid Ayub''Theoretical study of [36]adamanzane (36Adz) based alkalides with remarkable non-linear optical properties'',IOP science,.
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Muhammad Aetizaz,Sehrish Sarfaraz ,khurshid Ayub''Interaction of imidazolium based ionic liquid electrolytes with carbon nitride electrodes in supercapacitors; a step forward for understanding electrode–electrolyte interaction'',ELSEVIER,.
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Muhammad Tariq,Shehnaz Noor,Sehrish Sarfaraz, Shabbir Muhammad, Khurshid Ayub''Flavonoids as selective chemosensor for formic acid over ammonia; A DFT study'',ELSEVIER,.
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Naima Rafique,Hillia Fatima,Muhammad Ans, Khurshid Ayub*, Javed Iqbal''Alkali and transition metal doped 15-crown-5 (C5M) with enhanced non linear optical response: A DFT study'',ELSEVIER,.
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Qudsia Sehar Hameed,Khadijah Mohammedsaleh Katubi,Rao Aqil Shehzad, Khurshid Ayub*, Norah Salem Asaiari, M. S. Al-Buriahi''Exohedrally and endohedrally doped calix-4-pyrrole surface by alkali and alkaline earth metals for potential applications as high-performance NLO materials'',SPRINGER,.
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Hasnain Sajid,Khurshid Ayub,Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood''Donor-p-Acceptor N-Methyl-4,5-Diazacarbazole Based Ultra-High Performance Organic Solar Cells: A Density Functional Theory Study'',WILEY,.
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Amina Rafique,Hadia Maqbool,Rao Aqil Shehzad, Ijaz Ahmad Bhatti, Khurshid Ayub, Abraham Elmushyakhi, Ahmed M. Shawky, Javed Iqbal''DFT study of enhancement in nonlinear optical response of exohedrally and endohedrally alkaline earth metals (Be, Mg, Ca) doped adamanzane'',WILEY,.
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Abdulrahman Allangawi,Tariq Mahmood,Khurshid Ayub, Mazhar Amjad Gilani,''Anchoring the late first row transition metals with B12P12 nanocage to act as single atom catalysts toward oxygen evolution reaction (OER)'',ELSEVIER,.
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Amna Ayub,Muhammad Ans,Sehrish Gul, Ahmed M. Shawky, Khurshid Ayub*, Javed Iqbal, Muhammad Ali Hashmi, Ahmed Lakhani''Toward High-Performance Quinoxaline Based Non-fullerene Small Molecule Acceptors for Organic Solar Cells'',SPRINGER LINK,.
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Annum Ahsan,Sehrish Sarfaraz ,Maria Asghar, Faiza Fayyaz, Khurshid Ayub''Theoretical study of 36Adz based alkaline earthides M+(36Adz)M- (M+ = Li & Na; M- = Be, Mg & Ca) with remarkable nonlinear optical response'',ELSEVIER,.
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Muhammad Yasir Mehboob,Riaz Hussain,Faiza Younas, Saba Jamil, Malik Muhammad Asif Iqbal, Khurshid Ayub, Nargis Sultana, Muhammad Ramzan Saeed Ashraf Janjua''Computation Assisted Design and Prediction of Alkali-Metal-Centered B12N12 Nanoclusters for Efficient H2 Adsorption: New Hydrogen Storage Materials'',SPRINGER LINK,.
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Faiza Ahsan,Muhammad Yar,Adnan Gulzar, Khurshid Ayub''Therapeutic potential of C2N as targeted drug delivery system for fluorouracil and nitrosourea to treat cancer: a theoretical study'',SPRINGER LINK,.
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Naveen Kosar,Khurshid Ayub,Mazhar Amjad Gilani · Muhammad Arshad · Tariq Mahmood''Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications'',SPRINGER LINK,.
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Shehla Gu,Ijaz Ahmed Bhatt,Khurshid Ayub, Ahmed M. Shawky, Muhammad Ans, Javed Iqbal''Alkali metal (Na and Li) doped C18 nanocluster with boosted electronic and nonlinear optical properties'',ELSEVIER,.
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Sahiba Fareed,sobia Tabassum, Tariq Mahmood , Khurshid Ayub , Asim Laeeq Khan , Muhammad Yasin , Arsalan Ahmad Raja''Modeling the nocturnal/diurnal and seasonal real world absorption spectra of polycyclic aromatic hydrocarbons and their derivatives in two Chinese polluted cities'',ELSEVIER,.
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Hadia Maqbool ,Amina Rafique, Ijaz Ahmad Bhatti , Ahmed M. Shawky, Khurshid Ayub , Javed Iqbal ''Novel endohedrally and exohedrally metals (Li, Na, and K, Ag) doped (15-crown-5) with remarkable electronic, static and dynamic NLO response'',ELSEVIER,.
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Muhammad Ans,Shanza Hameed,Shehla Gul, Muhammad Ans, Ijaz Ahmed Bhatti, Khurshid Ayub, Javed Iqbal, Rasheed Ahmad Khera''Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior'',SPRINGER LINK,.
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Naveen Kosar,Laraib Zari,Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Arshad, Abdul Rauf, Muhammad Ans, Tariq Mahmood''NLO properties and electride characteristics of superalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane complexes'',ELSEVIER,.
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Shehla Gul,Alvina Rasool,Rao Aqil Shehzad, Khurshid Ayub, Muhammad Ans, Javed Iqbal''Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties'',SPRINGER LINK,.
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Mohammed A. Alkhalifah,Muhammad Yar, Imene Bayach,Nadeem S. Sheikh, Khurshid Ayub''Covalent Organic Framework (C6N6) as a Drug Delivery Platform for Fluorouracil to Treat Cancerous Cells: A DFT Study'',MDPI,.
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Amna Ayub,Sehrish Gul,n of Proton Isotope: A Density Functional Theory Study, Amna Ayub, Sehrish Gul, Riffat Ayub, Zeeshana Bibi, Muhammad Ali Hashmi, Ahmed Lakhani, A. Dahshan, Khurshid Ayub''Hetero-porphyrin based channel for separation of proton isotope: A density functional theory study'',ELSEVIER,.
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Annum Ahsan,Sehrish Sarfaraz ,Mazhar Amjad Gilani, Tariq Mahmood, Zaheer Ahmed and Khurshid Ayub''Alkaline earthides based on 15-crown-5 ether with remarkable NLO response'',SPRINGER,.
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Imene Bayach,Yasair S. S. Al-Faiyz,Mohammed A. Alkhalifah, Nadiah Almutlaq, Khurshid Ayub,* Nadeem S. Sheikh'' Photo-tunable Absorption and Non-Linear Optical Properties of Thermally Stable Dihydroazulene-Vinylheptafulvene Photochrome Pair,'',ACS OMEGA,.
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Afsheen Saba,Fatima Sarwar,Shabbir Muhammad, Mubasshar Ilyas, Javed Iqbal, Abdullah G. Al-Sehemi, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Adnan,''Insighting the inhibitory potential of novel modafinil drug derivatives against estrogen alpha (ERa) of breast cancer through a triple hybrid computational methodology'',ELSEVIER,.
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Fakhar Hussain,Riaz Hussain,Muhammad Adnan, Shabbir Muhammad, Zobia Irshad, Muhammad Usman Khan, Junaid Yaqoob, Khurshid Ayub''Insights into the nonlinear optical (NLO) response of pure Aum (2 = m = 7) and copper-doped Aum–xCux clusters'',ROYAL SOCIETY OF CHEMISTRY,.
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Sania Bibi,Sehrish Sarfaraz ,Muhammad Yar, Muhammad Iqbal Zaman*, Abdul Niaz, Ayesha Khan, Muhammad Ali Hashmi, & Khurshid Ayub''Structure and electronic characterization of pristine and functionalized single wall carbon nanotube interacting with sulfide ion: A density functional theory approach'',ELSEVIER,.
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Faiqa Khaliq,Aqsa Afzaal,Sobia Tabassum, Tariq Mahmood, Khurshid Ayub*, Asim Laeeq Khan, Muhammad Yasin and Mazhar Amjad Gilani''Surface functionalization of Si6Li6 cluster with superalkalis to achieve high nonlinear optical response: A DFT study'',ELSEVIER,.
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Hayat Ullah,Hussan Zada,Fahad Khan, Shawkat Hayat, Fazl Rahim, Amjad Hussain, Amina Manzoor, Abdul Wadood, Khurshid Ayub, Ashfaq Ur Rehman, Sehrish Sarfaraz''Benzimidazole bearing thiourea analogues: Synthesis, ß-glucuronidase inhibitory potential and their molecular docking study'',ELSEVIER,.
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Riaz Hussain,Muhammad Adnan,Saba Nawab, Muhammad Usman Khan, Muhammad Khalid, Zobia Irshad, Khurshid Ayub''Role of novel carbon-oxygen-bridged Z-shaped non-fullerene acceptors for high efficiency organic solar cells'',ELSEVIER,.
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Ayehsa Mukhta,Sehrish Sarfaraz ,khurshid Ayub''Organic transformations in the confined space of porous organic cage CC2; catalysis or inhibition'',ROYAL SOCIETY OF CHEMISTRY,.
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Tamseela Bibi,Tabish Jadoon,khurshid Ayub''Two state “ON–OFF” NLO switch based on coordination complexes of iron and cobalt containing isomeric ligand: a DFT study'',ROYAL SOCIETY OF CHEMISTRY,.
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Abid Hussain, N. M. A. Hadia,M. M. Hessien,Rasheed Ahmad Khera, Saba Zahid, Rao Aqil Shehzad, Ali Raza Ayub, Khurshid Ayub, Javed Iqbal''DFT study of super-halogen (Al7) doped carbon nitride (C2N) and its nonlinear optical properties'',ELSEVIER,.
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Michal Jakubczyk,Suneel Lanka,Muhammad Yar, Tariq Mahmood, Khurshid Ayub, Mika Sillanpaa, Christine Thomas, Viktor Iaroshenko''Mechanochemical Ni-Catalysed Arylation of ortho-Hydroxyarylenaminones: Synthesis of Isoflavones'',WILEY,.
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Misbah Asif,Hussan sajid,Mazhar Amjad Gilani, Khurshid Ayub and Tariq Mahmood''Superhalogen doping of aromatic heterocycles; effective approach for the enhancement of static and dynamic NLO response'',ELSEVIER,.
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Wisha Akram,Emaan Nadeem,Khurshid Ayub, Javed Iqbal, M. S. Al-Buriahi; Sultan Alomairy; Khadijah Mohammedsaleh Katubi, Awad A. Ibraheem''Enhanced non-linear optical response of alkali metal-doped nitrogenated holey graphene (C2N)'',ELSEVIER,.
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Atazaz Ahsin,Khurshid Ayub,''Theoretical investigation of lithium-based clusters Lin (where n?=?3, 5, 7) with remarkable electronic and frequency-dependent NLO properties'',EPG,.
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Emaan Nadeem,Wisha Akram,Rao Aqil Shehzad, Khurshid Ayub, Javed Iqbal, Asma M Alenad, T.A. Taha,''Alkaline earth metals doped C2N with enhanced non-linear optical properties'',ELSEVIER,.
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Rehana Bano,Sabir Hussain,Abdur Rauf, Tariq Mahmood, Khurshid Ayub''Lanthanum doped corannulenes with enhanced static and dynamic nonlinear optical properties: A first principle study'',ELSEVIER,.
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Naveen Kosar,Khurshid Ayub,Mazhar Amjad Gilani, Shabbir Muhammad and Tariq Mahmood,''Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M–O2 Bond: A Key Step in Water Splitting Reactions'',ACS OMEGA,.
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Areeba Asif,Nimra Maqsood,Zainab Mufarreh Elqahtani, Khurshid Ayub, Muhammad Ans, Javed Iqbal, M.S. Al-Buriahi, Sultan Alomairy, Z. A. Alrowaili''DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties'',ELSEVIER,.
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Muhashar Ilyas,Shabbir Muhammad,Javed Iqbal, Saniyah Amin, Abdullah G Al-sehemi, H. Algarni, Saleh S Alarfaji, Muhammad Y. Alshahrani, Khurshid Ayub''Insighting isatin derivatives as potential antiviral agents against NSP3 of COVID-19'',SPRINGER ,.
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Naveen Kosar,Riaz Hussain,Abdul Sattar, Mohammed A, Assiri, Muhammad Imran, Ajaz Hussain, Mirza Arfan Yawer, Riaz Hussain, Muhammad Yasir Mehboob, Muhammad Khalid, Khurshid Ayub and Talha Hassan'' DFT based modeling of asymmetric non-fullerene acceptors for high-performance organic solar cell'',SPRINGER,.
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Hasnain Sajid,Sidra Khan,Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood, Umar Farooq, Muhammad Salim Akhtar''Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia'',SPRINGER ,.
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Amna Ayub,Khurshid Ayub,Sehrish Gul, Muhammad Ali Hashmi, Ahmed Lakhani, Saleem Iqbal, Javed Iqbal''Hetero-porphyrin based channel for separation of proton isotope: A density functional theory study'',ELSEVIER,.
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Naveen Kosar ,Laraib Zari,Khurshid Ayub, Mazhar Amjad Gilani and Tariq Mahmood''Static, dynamic nonlinear optical (NLO) response and electride characteristics of superalkalis doped star like C6S6Li6'',ELSEVIER,.
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Rehana Bano,Khurshid Ayub,Tariq Mahmood, Muhammad Arshad, Ahsan Sharif, Sobia Tabassum, Mazhar Amjad Gilani, Dalton Transactions,''Mixed superalkalis are a better choice than pure superalkalis for B12N12 nanocages to design high-performance nonlinear optical materials'',ROYAL SOCIETY OF CHEMISTRY,.
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Uroosa Sohail,Faizan Ullah,Tariq Mahmood, Shabbir Muhammad and Khurshid Ayub''Adsorption of Industrial Gases (CH4, CO2, and CO) on Olympicene: A DFT and CCSD(T) Investigation'',ROYAL SOCIETY OF CHEMISTRY,.
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Nimra Maqsood,Areeba Asif,Khurshid Ayub''DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties'',ROYAL SOCIETY OF CHEMISTRY,.
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Humera, Ijaz,Ahmad Bhatti,Muhammad Mohsin, Nyla Amjad, Rao Aqil Shehzad, Khurshid Ayub, Javed Iqbal, T A Taha''Enhancement of NLO properties of supersalt (Al(BH4)3)-doped graphene: a DFT study'',SPRINGER ,.
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Ali Raza Ayub,Umar Yaqoob,sidra Rafiq, Rao Aqil Shehzad, Khurshid Ayub, Javed Iqbal, Hui Li, K. H. Mahmoud, Khalid A Elsayed,''A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B12N12) Doped with Super Salt (P7BaNO3)'',SPRINGER ,.
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Maryam Munir,Faiza Ahsan,Muhammad Yar, Khurshid Ayub''Theoretical investigation of double-cubed polycationic cluster (Sb7Se8Cl2)3+ for the storage of helium and neon'',ELSEVIER,.
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Sana Qureshi,Misbah Asif,Hasnain Sajid, Mazhar Amjad Gilani, Khurshid Ayub, Muhammad Arshad, Tariq Mahmood''Selective electrochemical sensing of formaldehyde over thioformaldehyde, phosgene and thiophosgene by using h-g-C3N4 nanoflake'',ELSEVIER,.
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Alvina Rasool,Saba Zahid,Nada Alfryyan, Ali Raza Ayub, Khurshid Ayub, Mohammed Salim Akhtar, Javed Iqbal, M.S. Al Buriahi, El Sayed Yousef''Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study'',ELSEVIER,.
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Abdul Sattar,Riaz Hussain,Sahar Ishaq, Mohammed A. Assiri, Muhammad Imran, Ajaz Hussain, Mirza Arfan Yawer, Saleem Jan, Riaz Hussain, Muhammad Yasir Mehboob, Muhammad Khalid, Khurshid Ayub''Nonfullerene Near-Infrared Sensitive Acceptors “Octacyclic Naphtho[1,2-b:5,6-b] Dithiophene Core” for Organic Solar Cell Applications: In Silico Molecular Engineering'',ACS OMEGA,.
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Ehsan Ullah Rashid,Javed Iqbal,Muhammad Imran Khana, Yaser A. El-Badryc, Khurshid Ayub and Rasheed Ahmad Khera''Synergistic end-capped engineering on non-fused thiophene ring-based acceptors to enhance the photovoltaic properties of organic solar cells'',ROYAL SOCIETY OF CHEMISTRY,.
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Naila Ghani,Naveen Kausar,Sana Sadaf, Tariq Mahmood, Muhammad Khalid, Khurshid Ayub*, Javed Iqbal and Sadia Noor''DFT Study of the Possible Reaction Path for Radical Promoted Esterification Mechanism of Free Fatty Acids of Soapnut Oil for the Production of Biodiesel'',ingenta connect,.
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Javeria Naeem,Rehana Bano,Khurshid Ayub, Tariq Mahmood, Sobia Tabassum, Mazhar Amjad Gilani''Assessment of alkali and alkaline earth metals doped cubanes as high-performance nonlinear optical materials by first-principles study'',ELSEVIER,.
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Rao Aqil Shehzad ,Khurshid Ayub,M.S. Al-Buriahi, Nada Alfryyan, H.H. Somaily, Sultan Alomairy, Javed Iqbal''Quantum chemical approach to study TIPSTAP derivatives with anticipated minimized crystal roughness for photovoltaic application with estimated PCE of over 20%'',ELSEVIER,.
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Muhammad Fahad,Asif, Rehana Bano,Robina Farooq, Shabbir Muhammad, Tariq Mahmood, Khurshid Ayub, Sobia Tabassum, Mazhar Amjad Gilani''Shedding light on the second order nonlinear optical responses of commercially available acidic azo dyes for laser applications'',ELSEVIER,.
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Sana Qureshi,Misbah Asif,Hasnain Sajid, Mazhar Amjad Gilani, Khurshid Ayub, Tariq Mahmood''First-principles study for electrochemical sensing of neurotoxin hydrazine derivatives via h-g-C3N4 quantum dot'',ELSEVIER,.
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Hasnain Sajid,Khurshid Ayub,Tariq Mahmood''Sensing behaviour of monocyclic C18 and B9N9 analogues toward chemical warfare agents (CWAs); quantum chemical approach'',ELSEVIER,.
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Tayyaba Murtaza,Naveen Kosar,Mazhar Amjad Gilani, Khushid Ayub, Khizar Hussain Shah and Tariq Mahmood''DFT studies on electrochemical properties of halide ions doped GDY-28 nanoflake for Na-ion battery applications'',ELSEVIER,.
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Faiza Fayyaz,Muhammad Yar, Adnan Gulzar , Khurshid Ayub''First principles calculations of the adsorption of fluorouracil and nitrosourea on CTF-0; organic frameworks as drug delivery systems for cancer treatment'',ELSEVIER,.
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Saim Riaz,Riaz Hussain,,Muhammad Adnan, Muhammad Usman Khan, Shabbir Muhammad, Junaid Yaqoob, Muhammad Usman Alvi, Muhammad Khalid, Zobia Irshad, Khurshid Ayub''Ab Initio Study of Two-Dimensional Cross-Shaped Non-Fullerene Acceptors for Efficient Organic Solar Cells'',ACS OMEGA,.
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Uroosa Sohail,Faizan Ullah,Tariq Mahmood, Khurshid Ayub''Olympicene as a high-performance sensor for lung irritants: A dispersion corrected DFT insight'',ELSEVIER,.
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Talha Ishfaq,Rasheed Ahmad Khera,Umer Yaqoob, Rao Aqil Shehzad''Enhancement in non-linear optical properties of carbon nitride (C2N) by doping superalkali (Li3O): A DFT study'',ELSEVIER,.
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Saira Khan,Riaz Hussain,Abdul Satar, Mohammed A. Assiri, Muhammad Imran, Ajaz Hussain, Mirza Arfan Yawer, Riaz Hussain, Muhammad Yasir Mehboob, Sajjad Hussain Sumra, Muhammad Khalid, Khurshid Ayub''Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications'',SPRINGER LINK,.
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Muhammad Yasir Mehboob,Muhammad Usman Khan,Riaz Hussain, Muhammad Khalid, Junaid Yaqoob, Rafia Rehman, Muhammad Bilal Ahmed Siddique, Muhammad Mujahid Alam,Muhammad Imran and Khurshid Ayub,''First example of vinylbenzene based small photovoltaic molecules: Towards the development of efficient D-p-A configured optoelectronic materials for bulk heterojunction solar cells'',ELSEVIER,.
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Naila Sattar,,Hasnain Sajid,,Sobia Tabassum, Khurshid Ayub, Tariq Mahmood, Mazhar Amjad Gilani ''Potential sensing of toxic chemical warfare agents (CWAs) by twisted nanographenes: A first principle approach'',ELSEVIER,.
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Atazaz Ahsin,Khurshid Ayub,''M@[12-crown-4] and M@[15-crown-5] where (M=Li, Na, and K); the very first examples of non-conventional one alkali metal-containing alkalides with remarkable static and dynamic NLO response'',ELSEVIER,.
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Sehrish Sarfaraz,Muhammad Yar,Adnan Ali Khan, Rashid Ahmed, Khurshid Ayub''DFT investigation of adsorption of nitro-explosives over C2N surface: Highly selective towards trinitro benzene'',ELSEVIER,.
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Junaid Yaqoob,Tariq Mahmood,Khurshid Ayub, Sobia Tabassum, Ather Farooq Khan, Shagufta Perveen, Jucai Yang and Mazhar Amjad Gilani,''Optimized nonlinear optical (NLO) response of silicon carbide nanosheet by alkali metals doping: a DFT insight'',SPRINGER,.
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Saba Zahid,Alvina Rasool,Ali Raza Ayub, Khurshid Ayub, Javed Iqbal, M. S. Al-Buriahi, Norah Alwadai , H. H. Somaily,''Silver cluster doped graphyne (GY) with outstanding non-linear optical properties'',ROYAL SOCIETY OF CHEMISTRY,.
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Rehana Bano,Muhammad Arshad,Tariq Mahmood, Khurshid Ayub, Ahsan Sharif, Sobia Tabbasum, Mazhar Amjad Gilani''Superalkali (Li2F, Li3F) doped Al12N12 electrides with enhanced static, dynamic nonlinear optical responses and refractive indices'',ELSEVIER,.
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Misbah Asif,Hasnain Sajid,Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood''Highly accurate DFT investigation for triggering the ultra-strong static and dynamic nonlinear optical properties of superalkali doped aminated graphdiyne (NH2-GDY) donor-p-acceptor (D-p-A) quantum dots'',ELSEVIER,.
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Muhammad Hussnain,Rao Aqil Shehzad,Shabbir Muhammad, Javed Iqbal, Abdullah G. Al-Sehemi, Saleh S. Alarfaji, Khurshid Ayub and Muhammad Yaseen''Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene'',SPRINGER,.
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Sehrish Sarfaraz,Muhammad Yar,Muhammad Ans, Mazhar Amjad Gilani, Ralf Ludwig, Muhammad Ali Hashmi, Masroor Hussain, Shabbir Muhammad and Khurshid Ayub''Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor'',ROYAL SOCIETY OF CHEMISTRY,.
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Iram Gul,Muhammad Yar,Arsalan Ahmed, Muhammad Ali Hashmi and Khurshid Ayub''Permeability of boron- and nitrogen-doped graphene nanoflakes for protium/deuterium ions'',ROYAL SOCIETY OF CHEMISTRY,.
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Annum Ahsan,Sehrish Sarfaraz ,Faiza Fayyaz, Maria Asghar, Khurshid Ayub''Enhanced non-linear optical response of calix[4]pyrrole complexant based earthides in the presence of oriented external electric field'',ELSEVIER,.
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Alvina Rasool,Saba Zahid,Muhammad Ans, Shabbir Muhammad, Khurshid Ayub''Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells'',ACS OMEGA,.
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Faiz Rasool,Ajaz Hussain,Khurshid Ayub, Muahmmad Tariq, Khalid Mahmood, Sammer Yousuf, Muhammad Yar, Muhammad Khalid, Hafiza Saba Samreen, Mehreen Lateef and Abdul Malik''Experimental and Theoretical investigations on (E)-3-(4-ethoxyphenyl)-1-(2-(trifluoromethyl)phenyl)prop-2-en-1-one and (E)-3-(naphthalen-2-yl)-1-(2-(trifluoromethyl) phenyl)prop-2-en-1-one: DNA binding, Urease inhibition and Promising NLO response'',ELSEVIER,.
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Ayesha Ashraf,John M. Herbert,Shabbir Muhammad, Bilal Ahmad Farooqi, Umar Farooq, Muhammad Salman and Khurshid Ayub''Theoretical approach to evaluate the gas-sensing performance of graphene nanoribbon/oligothiophene composites'',ACS OMEGA,.
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Atazaz Ahsin,Ahmed Bilal Shah,khurshid Ayub''Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study'',ROYAL SOCIETY OF CHEMISTRY,.
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Sehrish Sarfaraz,Muhammad Yar,khurshid Ayub''Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor'',ROYAL SOCIETY OF CHEMISTRY,.
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Rehana Bano,Maria Asghar,Khurshid Ayub, Tariq Mahmood, Javed Iqbal, Sobia Tabassum, Rozalina Zakaria, Mazhar Amjad Gilani,''A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials'',Frontiers,.
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Misbah Asif,Hussan sajid,Khurshid Ayub, Adnan Ali Khan, Rashid Ahmad, Muhammad Ans, Tariq Mahmood''Nano-porous C4N as a toxic pesticide's scavenger: A quantum chemical approach'',ELSEVIER,.
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Saqib Shafiq,Rao Aqil Shehzad,Muhammad Yaseen, Khurshid Ayub, Ali Raza Ayub, Javed Iqbal, Khaled H.Mahmoud, Zeinhom M. El-Bahy,''DFT study of OLi3 and MgF3 doped boron nitride with enhanced nonlinear optical behavior'',ELSEVIER,.
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Naveen Kosar,Hira Tahir,Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Imran, Tariq Mahmood,''Remarkable nonlinear optical response of Mn@C20 (M = Na & K and n = 1–6); a DFT outcome'',ELSEVIER,.
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Naveen Kosar,Hira Tahir,Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Imran, Tariq Mahmood,''M@[12-crown-4] and M@[15-crown-5] where (M=Li, Na, and K); the very first examples of non-conventional one alkali metal-containing alkalides with remarkable static and dynamic NLO response'',ELSEVIER,.
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Atazaz Ahsin,Khurshid Ayub,''Superalkali-based alkalides Li3O@[12-crown-4]M (where M= Li, Na, and K) with remarkable static and dynamic NLO properties; A DFT study'',ELSEVIER,.
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Rehana Bano,Muhammad Arshad,Tariq Mahmood, Khurshid Ayub, Ahsan Sharif, Shagufta Perveen, Sobia Tabassum, Jucai Yang, Mazhar Amjad Gilani''Face specific doping of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane with superalkalis and alkaline earth metals leads to enhanced static and dynamic NLO responses'',ELSEVIER,.
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Misbah Asif,Hussan sajid,Khurshid Ayub, Muhammad Ans and Tariq Mahmood, ''A first principles study on electrochemical sensing of highly toxic pesticides by using porous C4N nanoflake'',ELSEVIER,.
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Sajida Munsif ,Khurshid Ayub,''Permeation selectivity of pristine and vacancy defected hexagonal boron membranes for alkaline earth metal and ions'',SPRINGER ,.
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Atazaz Ahsin,Khurshid Ayub,''Remarkable electronic and NLO properties of bimetallic superalkali clusters: a DFT study'',SPRINGER,.
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Arooza Rafiq,Riaz Hussain,Muhammad Usman Khan, Muhammad Yasir Mehboob, Muhammad Khalid, Shehnaz, Mohammed Mujahid Alam, Muhammad Imran, Khurshid Ayub''Novel Star-Shaped Benzotriindole-Based Nonfullerene Donor Materials: Toward the Development of Promising Photovoltaic Compounds for High-Performance Organic Solar Cells'',WILEY,.
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Hasnain Sajid,Misbah Asif,Khurshid Ayub, Mazhar Amjad Gilani, Mohammed Salim Akhter, Tariq Mahmood''Novel microporous B6N6 covalent organic framework (COF) as an electrochemical sensor for the ultra-selective detection of nitroaniline isomers; a DFT outcome'',ELSEVIER,.
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Sunaina Wajid,Naveen Kausar, Faizan Ullah, Mazhar Amjad Gilani, Khurshid Ayub, Shabbir Muhammad, and Tariq Mahmood''Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials'',ACS OMEGA,.
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Palwasha Khan,Muhammad Jamshaid,Sobia Tabassum, Shagufta Perveen, Tariq Mahmood, Khurshid Ayub, Jucai Yang, Mazhar Amjad Gilani''Exploring the interaction of ionic liquids with Al12N12 and Al12P12 nanocages for better electrode-electrolyte materials in super capacitors'',ELSEVIER,.
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Faizan Ullah,Khurshid Ayub,Mazhar Amjad Gilani, Muhammad Imran, Tariq Mahmood''C10F as a potential anode material for alkali-ion batteries; a quantum chemical approach'',ELSEVIER,.
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Satenik Mkrtchyan,Michal Jakubczyk,Suneel Lanka, Muhammad Yar, Khurshid Ayub, Mohanad Shkoor, Michael Pittelkow, Viktor O. Iaroshenko''Mechanochemical Transformation of CF3 Group: Synthesis of Amides and Schiff Bases'',WILEY,.
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Atazaz Ahsin,Khurshid Ayub,''Extremely large static and dynamic nonlinear optical response of small superalkali clusters NM3M’ (M, M’=Li, Na, K)'',ELSEVIER,.
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Faizan Ullah,Khurshid Ayub,Tariq Mahmood''High performance SACs for HER process using late first-row transition metals anchored on graphyne support: A DFT insight'',ELSEVIER,.
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Amna Bibi,,Shabbir Muhammad,Shamsa Bibi, Shahid Bashir, Khurshid Ayub, Muhammad Adnan, and Muhammad Khalid''Chemically Modified Quinoidal Oligothiophenes for Enhanced Linear and Third-Order Nonlinear Optical Properties'',ACS publications,.
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Mahira Rafiq,Rasheed Ahmad Khera,Rasheed Ahmad Khera, Maham Salim, Muhammad Khalid, Khurshid Ayub, Javed Iqbal.''Tuning the optoelectronic properties of scaffolds by using variable central core unit and their photovoltaic applications'',ELSEVIER,.
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Tabish Jadoon,Atazaz Ahsin,Faizan Ullah, Tariq Mahmood, Khurhsid Ayub''Adsorption mechanism of p- aminophenol over silver-graphene composite: A first principles study'',ELSEVIER,.
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Misbah Asif,Hussan sajid,Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Salim Akhter and Tariq Mahmood,''Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach'',SPRINGER,.
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Faiqa Khaliq,Khurshid Ayub,Shabbir Muhammad, Tariq Mahmood, Sobia Tabassum, Mazhar Amjad Gilani,''First example of lanthanum as dopant on Al12N12 and Al12P12 nanocages for improved electronic and nonlinear optical properties with high stability'',ELSEVIER,.
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Naveen Kosar,Hira Tahir,Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Arshad, Tariq Mahmood''Impact of even number of alkaline earth metal doping on the NLO response of C20 nanocluster; a DFT outcome'',ELSEVIER,.
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Muhammad Tariq,Rabbia Khan,Ajaz Hussain, Atia Batool, Faiz Rasool, Muhammad Yar, Khurshid Ayub, Muhammad Sirajuddin, Faizan Ullah, Saqib Ali, Arusa Akhtar, Samia Kausar, Ataf Ali Altaf,''Synthesis, characterization, antimicrobial, cytotoxic, DNA-interaction, molecular docking and DFT studies of novel di- and tri-organotin(IV) carboxylates using 3-(3-nitrophenyl)2-methylpropenoic acid'',Taylor & Fransic Online,.
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Shahid Hussain,Shahzad Ali Shahid Chatha,,Abdullah Ijaz Hussain, Riaz Hussain, Muhammad Yasir Mehboob, Asim Mansha, Nabeel Shahzad, Khurshid Ayub''A Theoretical Framework of Zinc-Decorated Inorganic Mg12O12 Nanoclusters for Efficient COCl2 Adsorption: A Step Forward toward the Development of COCl2 Sensing Materials'',ACS ,.
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Tamseela Bibi,Tabish Jadoon,Shabbir Muhammad, Khurshid Ayub''Second-order NLO properties and two-state switching effects of transition metal redox complexes of iron and cobalt: A DFT study'',ELSEVIER,.
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Tamseela Bibi,Tabish Jadoon,Shabbir Muhammad, Khurshid Ayub''Second-order NLO properties and two-state switching effects of transition metal redox complexes of iron and cobalt: A DFT study'',ELSEVIER,.
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Ayesha Hanif,Rida Kiran,Rasheed Ahmad Khera, Ayesha Ayoub, Khurshid Ayub and Javed Iqbal''Tuning the optoelectronic properties of superalkali doped phosphorene'',ELSEVIER,.
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Tabish Jadoon,Tariq Mahmood,Khurshid Ayub''Silver cluster decorated graphene nanoflakes for selective and accurate detection of nitroaniline isomers; DFT calculations'',ELSEVIER,.
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Ghulam Bary,Muhammad Imran Jamil,Muhammad Arslan, Lubna Ghani, Waqar Ahmed, Haseen Ahmed, Gohar Zaman, Khurshid Ayub, Muhammad Sajid, Riaz Ahmad, Duohui Huang, Futi Liu, Yue Wang''Regio- and stereoselective functionalization of alkenes with emphasis on mechanistic insight and sustainability concerns'',ELSEVIER,.
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Atazaz Ahsin,Khurshid Ayub,''Zintl based superatom P7M2 (M=Li, Na, K & Be, Mg, Ca) clusters with excellent second and third-order nonlinear optical response'',ELSEVIER,.
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Palwasha Khan,Tariq Mahmood,Khurshid Ayub, Sobia Tabassum, Mazhar Amjad Gilani''Turning diamondoids into nonlinear optical materials by alkali metal Substitution: A DFT investigation'',ELSEVIER,.
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, Muhammad Ishaq,Rao Aqil Shehzad,Muhammad Yaseen, Saleem Iqbal, Khurshid Ayub; Javed Iqbal''DFT study of super halogen doped borophene with enhanced nonlinear optical properties, Muhammad Ishaq; Rao Aqil Shehzad; Muhammad Yaseen, Saleem Iqbal, Khurshid Ayub; Javed Iqbal, Journal of Mole'',ELSEVIER,.
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Muhammad Hamid Butt,Syeda Huda Mehdi Zaidi,Nabeela, Ayesha Khan, Khurshid Ayub, Muhammad Yar, Muhammad Ali Hashmi, Mirza Arfan Yawer, Muhammad Abid Zia''Cu-doped phosphorene as highly efficient single atom catalyst for CO oxidation: A DFT study'',ELSEVIER,.
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Muhammad Yasir Mehboob,Fakhar Hussain,Riaz Hussain, Shaukat Ali, Zobia Irshad, Khurshid Ayub and Muhammad Adnan''Designing of Inorganic Al12N12 Nanocluster with Fe, Co, Ni, Cu and Zn Metals for Efficient Hydrogen Storage Materials'',World Scientific,.
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Saima Khan,Mazhar Amjad Gilani,Sajida Munsif, Shabbir Muhammad, Ralf Ludwig and Khurshid Ayub''Inorganic electrides of alkali metal doped Zn12O12 nanocage with excellent nonlinear optical response, Saima Khan, Mazhar Amjad Gilani, Sajida Munsif, Shabbir Muhammad, Ralf Ludwig and Khurshid Ayub*, Journal of Molecular Graphics and Modelling, 2021,'',ELSEVIER,.
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Iqra Munir,Mehvish Perveen,Sidra Nazir, Rasheed Ahmad Khera, Ali Raza Ayub, Khurshid Ayub and Javed Iqbal,''Therapeutic potential of graphyne as a new drug-delivery system for daunorubicin to treat cancer: A DFT study'',ELSEVIER,.
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Faiz Rasool,Muhammad Khalid,Muahammad Yar, Khurshid Ayub, Muhammad Tariq, Ajaz Hussain,, Mehreen Lateef, Muhammad Kashif, Sana Iqbal''Facile synthesis, DNA binding, Urease inhibition, anti-oxidant, molecular docking and DFT studies of 3-(3-Bromo-phenyl)-1-(2-trifluoromethyl-phenyl)-propenone and 3-(3-Bromo-5 chloro-phenyl)-1-(2-trifluoromethyl-phenyl)-propenone'',ELSEVIER,.
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Manzar Ishaq,Mazhar Amjad Gilani,Faizan Ahmad, Zobila Muhammad Afzal, Ifra Arshad, Muhammad Roil Bilad, Khurshid Ayub and Asim Laeeq Khan''Theoretical and experimental investigation of CO2 capture through choline chloride based supported deep eutectic liquid membranes'',ELSEVIER,.
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Rimsha Baloach,Khurshid Ayub,Tariq Mahmood, Anila Asif, Sobia Tabassum and Mazhar Amjad Gilani''A New Strategy of bi-Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability'',SPRINGER,.
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Atazaz Ahsin,Khurshid Ayub,''Oxacarbon superalkali C3X3Y3 (X = O, S and Y = Li, Na, K) clusters as excess electron compounds for remarkable static and dynamic NLO response'',ELSEVIER,.
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Maryam Munir,Muhammad Yar,Faiza Ahsan, Khurshid Ayub''Unprecedented saturation limit achieved by inorganic polycationic cluster (Sb7Te8)5+ for light noble gases (He & Ne)'',ELSEVIER,.
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Muhammad Sohail,Faiqa Khaliq,Tariq Mahmood, Khurshid Ayub, Sobia Tabassum and Mazhar Amjad Gilan''Influence of bi-alkali metals doping over Al12N12 nanocage on stability and optoelectronic properties: A DFT investigation'',ELSEVIER,.
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Rida Khan,Rasheed Ahmad Khera,Asmat Ullah Khan, Ayesha Ayoub, Naseem Iqbal, Khurshid Ayub, Javed Iqbal''Study of nonlinear optical properties of superhalogen and superalkali doped phosphorene'',ELSEVIER,.
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Shahid Hussain,Shahzad Ali Shahid Chatha,Abdullah Ijaz Hussain, Riaz Hussain, Muhammad Yasir Mehboob, Asim Mansha, Nabeel Shahzad, Khurshid Ayub*''In Silico Designing of Mg12O12 Nanoclusters with a Late Transition Metal for NO2 Adsorption: An Efficient Approach toward the Development of NO2 Sensing Materials'',ACS publications,.
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Misbah Asif,Hussan sajid,Faizan Ullah; Sidra Khan; Khurshid Ayub; Mazhar Amjad Gilani; Muhammad Arshad; Mohammed Salim Akhter; Tariq Mahmood''Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole'',ELSEVIER,.
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Zulqarnain Chughtai,Muhammad Yar,Muhammad Ali Hashmi, Khurshid Ayub''Electronic structure of polypyrrole composited with low percent of graphene nanofiller'',ELSEVIER,.
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Hasnain Sajid,Sidra Khan,Khurshid Ayub, Tariq Mahmood''Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study'',ELSEVIER,.
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Tabish Jadoon,Khurshid Ayub,Tariq Mahmood''DFT study on the sensitivity of silver-graphene quantum dots for vital and harmful analytes'',ELSEVIER,.
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Faiqa Khaliq,Tariq Mahmood,Khurshid Ayub, Sobia Tabassum, Mazhar Amjad Gilani''Exploring Li4N and Li4O superalkalis as efficient dopants for the Al12N12 nanocage to design high performance nonlinear optical materials with high thermodynamic stability'',ELSEVIER,.
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Hasnain Sajid,Sana Malik,Umer Rashid, Tariq Mahmood, Khurshid Ayub''Hydrogen adsorption on Ge52-, Ge92- and Sn92- Zintl clusters: A DFT study'',ELSEVIER,.
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Muhammad Yar,Faiza Ahsan,Adnan Gulzar and Khurshid Ayub''Adsorption and sensor applications of C2N surface for G-series and mustard series chemical warfare agents'',ELSEVIER,.
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Naveen Kosar,Hira Tahir,Khurshid Ayub, Tariq Mahmood''DFT studies of Single and multiple alkali metals doped C24 fullerene for optical and optoelectronic applications. Naveen Kosar, Hira Tahir, Khurshid Ayub and Tariq Mahmood. Journal of'',ELSEVIER,.
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Hassan H. Hammud,Gregory J. McManus,Michael J. Zaworotko, Rola N. Tabesh, Hairul Islam M. Ibrahim, Khurshid Ayub and Ralf Ludwig''The co-crystal of copper(II) phenanthroline chloride complex hydrate with p-aminobenzoic acid: structure, cytotoxicity, thermal analysis, and DFT calculation'',SPRINGER,.
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Asmat Ullah Khan,Shabbir Muhammad,Rasheed Ahmad Khera, Rao Aqil Shahzad, Khurshid Ayub and Javed Iqbal''DFT study of superhalogen (AlF4) doped boron nitride for tuning their nonlinear optical properties'',ELSEVIER,.
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Asmat Ullah Khan,Rasheed Ahmad Khera,Naveed Anjum, Rao Aqil Shahzad, Saleem Iqbal, Khurshid Ayub* and Javed Iqbal''DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties'',ROYAL SOCIETY OF CHEMISTRY,.
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Naveen Kosar,Hira Tahir,Khurshid Ayub, Mazhar Amjad Gilani and Tariq Mahmood.''DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications'',ELSEVIER,.
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Hasnain Sajid,Faizan Ullah,Sidra Khan, Khurshid Ayub, Muhammad Arshad and Tariq Mahmood.''Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach'',ROYAL SOCIETY OF CHEMISTRY,.
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Naveen Kosar,Sajida Munsif,Khurshid Ayub, Tariq Mahmood''Storage and permeation of hydrogen molecule, atom and ions (H+ and H-) through silicon carbide nanotube; a DFT approach'',ELSEVIER,.
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Annum Ahsan,Saima Khan,Mazhar Amjad Gilani and Khurshid Ayub''Endohedral metallofullerene electrides of Ca12O12 with remarkable nonlinear optical response'',ROYAL SOCIETY OF CHEMISTRY,.
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Faizan Ullah,Sundus Irshad,Saima Khan, Muhammad Ali Hashmi, Ralf Ludwig, Tariq Mahmood and Khurshid Ayub''Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study'',ELSEVIER,.
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Sidra Khan,Hussan sajid,Tariq Mahmood, and Khurshid Ayub,''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'',WILEY,.
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Tabish Jadoon,Tariq Mahmood,khurshid Ayub''Silver cluster (Ag6) decorated coronene as non-enzymatic sensor for glucose and H2O2'',ELSEVIER,.
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Atazaz Ahsin,Khurshid Ayub,''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'',ELSEVIER,.
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Naveen Kosar,Khurshid Ayub,Tariq Mahmood''Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study'',ELSEVIER,.
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Faiza Younas,Muhammad Yasir Mehboob,Khurshid Ayub, Riaz Hussain, Ali Umar, Muhammad Usman Khan, Zobia Irshad, Muhammad Adnan''Efficient Cu Decorated Inorganic B12P12 Nanoclusters for Sensing Toxic COCl2 Gas: A Detailed DFT Study'',World Scientific connecting great mind,.
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Rao Aqil Shahzad,Javed Iqbal,Khurshid Ayub, Faisal Nawaz, Shabbir Muhammad, Ali Raza Ayub, Saleem Iqbal''Enhanced linear and nonlinear optical resonse of superhalogen (Al7) doped graphitic carbon nitride (g-C3N4)'',ELSEVIER,.
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Shabbir Muhammad,Chin-Hung Lai,Abdullah G Al-Sehemi, Thamaa Alshahrani, Javed Iqbal, Khurshid Ayub and Mukesh Choudhary''Exploring the twisted molecular configurations for tuning their optical and nonlinear optical response properties: A quantum chemical approach'',ELSEVIER,.
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Naveen Kosar,Faizan Ullah,Khurshid Ayub, Umer Rashid, Muhammad Imran, Muhammad Naeem Ahmed''Theoretical investigation of halides encapsulated Na@B40 nanocages for potential applications as anodes for sodium ion batteries'',ELSEVIER,.
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Sundus Irshad,Faizan Ullah,Saima Khan, Ralf Ludwig, Tariq Mahmood and Khurshid Ayub''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'',ELSEVIER,.
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Muahmmad Yasir Mehboob,Muhammad Usman Khan,Riaz Hussain, Riaz Hussain, Khurshid Ayub, Abdul Sattar, Muhammad Kaleem Ahmad, Zobia Irshad, Saira, Muhammad Adnan''Designing of benzodithiophene core-based small molecular acceptors for efficient non-fullerene organic solar cells'',ELSEVIER,.
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Irfan Yousaf,Rasheed Ahmad Khera,Javed Iqbal, Sehrish Gul, Sobia Jabeen, Abayn Ugsab abd Khusrhid Ayub''Isatin-derived non-fullerene acceptors for efficient organic solar cells'',ELSEVIER,.
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Abdullah S. M. Aljohani,Abdullah S. M. Aljohani,Zafar Ali Shah, Umer Rashid, Khurshid Ayub, Abdur Rauf, Naveed Muhammad, Fahad A. Alhumaydhi, Maria Asghar, Mohammad S. Mubarak, Mohammad Ali Shariati, Haiyuan Zhang.''Density functional theory, molecular docking and in vivo muscle relaxant, sedative, and analgesic studies of indanone derivatives isolated from Heterophragma adenophyllum'',Taylor & Fransic Online,.
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Saghir Abbas,Faisal Rashid,Emine Ulker, Sumera Zaib, Khurshid Ayub, Sana Ullah, Muhammad Arif Nadeem, Sammer Yousuf, Ralf Ludwig, Saqib Ali and Jamshed Iqbal,''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'',Taylor & Fransic Online,.
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Bilal Ahmed Farooqi,Ayesha Ashraf,Muhammad Yar, Ayesha Ashraf, Umar Farooq and Khurshid Ayub''Polyaniline Emeraldine Salt as Selective Electrochemical Sensor for HBr over HCl: A Systematic Density Functional Theory Study through Oligomer Approach'',SPRINGER,.
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Muhammad Yar,Ahmed Bilal,Muhammad Ali Hashmi, Khurshid Ayub''Selective detection and removal of picric acid by C2N surface from a mixture of nitro-explosives'',ROYAL SOCIETY OF CHEMISTRY,.
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Muhammad Danish,Muhammad Asam Raza,Sana Iftikhar, Muhammad Waseem Mumtaz, Muhammad Nawaz Tahir, Umer Rashid and Khurshid Ayub''Synthesis, single-crystal X-ray diffraction, and in vitro biological evaluation of sodium, cobalt, and tin complexes of o-nitro-/o-methoxyphenylacetic acid: experimental and theoretical investigation'',SPRINGER,.
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Sidra Khan,Muhammad Yar,Khurshid Ayub; Muhammad Arshad; Muhammad Nauman Zahid; Tariq Mahmood.''First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface'',ELSEVIER,.
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Atazaz Ahsin,Akhtar Ali,khurshid Ayub''Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response: A DFT Study'',ELSEVIER,.
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Saira Sajid,Muhammad Ali Hashmi,Tariq Mahmood, and Khurshid Ayub''Permeation of second row neutral elements through Al12P12 and B12P12 nanocages; a first-principles study'',ELSEVIER,.
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Bilal Ahmed Farooqi,Muhammad Yar,Ayesha Ashraf, Umar Farooq, Khurshid Ayub''Remarkable enhancement in sensor ability of polyaniline upon composite formation with ZnO for industrial effluents'',ELSEVIER,.
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Ahmed Bilal Shah,Muhammad Yar,Ayesha Ashraf, Umar Farooq, Khurshid Ayub''Graphene-polyaniline composite as superior electrochemical sensor for detection of cyano explosives'',ELSEVIER,.
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Mehvish Perveen,Sidra Nazeer,Ahmad Wahab Arshad, Muhammad Issa Khan, Maria Shamim, Khurshid Ayub, Muhammad Asif Khan, Javed Iqbal''Therapeutic potential of graphitic carbon nitride as a drug delivery system for cisplatin (anticancer drug): A DFT approach'',ELSEVIER,.
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Hasnain Sajid,Faizan Ullah,Tariq Mahmood, and Khurshid Ayub''Superhalogen doping: a new and effective approach to design materials with excellent static and dynamic NLO responses'',ROYAL SOCIETY OF CHEMISTRY,.
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Muhammad Yar, Muhammad Ali Hashmi,khurshid Ayub''The C2N surface as a highly selective sensor for the detection of nitrogen iodide from a mixture of NX3 (X = Cl, Br, I) explosives'',ELSEVIER,.
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Riaz Hussain,Muhammad Imran ,Muhammad Ali, Muhammad Yasir Mehboob, Riaz Hussain, Muhammad Usman Khan, Khurshid Ayub, Mirza Arfan Yawer, Muhammad Saleem, Mohammed A. Assiri, Ahmad Irfan''Exploration of adsorption behavior, electronic nature and NLO response of hydrogen adsorbed Alkali metals (Li, Na and K) encapsulated Al 1 2 N 1 2 nanocages'',World Scientific connecting great mind,.
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Faiz Rasool,ijaz Hussain,Muhammad Yar, Khurshid Ayub, Muhammad Sajid, Muhammad Ali Khan, Hafiz Muhammad Asif, Muhammad Imran, Mohammed A. Assiri''Nonlinear optical response of 9,10-bis(phenylethynyl)anthracene mediated by electron donating and electron withdrawing substituents: A density functional theory approach'',ELSEVIER,.
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Bilal Ahmed Farooqi,Ayesha Ashraf,Umar Farooq, Khurshid Ayub''Comparative study on sensing abilities of polyaniline and graphene polyaniline composite sensors toward methylamine and ammonia'',ELSEVIER,.
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Sidra Khan,Hussan sajid,Tariq Mahmood, and Khurshid Ayub,''Adsorption behaviour of chronic blistering agents on graphdiyne; excellent correlation among SAPT, reduced density gradient (RDG) and QTAIM analyses'',ELSEVIER,.
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Faiza Jilani,Javed Iqbal,Izza Shahid, Muahammad Yaseen, Muhammad Shabir Mahr, Muhammad Khalid, Khurshid Ayub''Rational design of naphthalimide based small molecules non-fullerene acceptors for organic solar cells'',ELSEVIER,.
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Saira Sajid,Akhtar Ali,Tariq Mahmood, and Khurshid Ayub,''Janus alkaline earthides with excellent NLO response from sodium and potassium as source of excess electrons; a first principles study.'',ACS publications,.
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Shahid Hussain,Shahzad Ali Shahid Chatha,Abdullah Ijaz Hussain, Riaz Hussain, Muhammad Yasir Mehboob, Tahsin Gulzar, Asim Mansha, Nabeel Shahzad and Khurshid Ayub''Designing Novel Zn-Decorated Inorganic B12P12 Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO2 Sensing Materials'',ELSEVIER,.
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Naveen Kosar,Kiran Shahzadi,Khurshid Ayub, Tariq Mahmood''Nonlinear optical response of sodium based superalkalis decorated graphdiyne surface: A DFT study'',ELSEVIER,.
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Faizan Ullah,Tariq Mahmood,khurshid Ayub''Remarkable second and third order nonlinear optical properties of organometallic C6Li6–M3O electrides '',ROYAL SOCIETY OF CHEMISTRY,.
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Sidra Khan,Hussan sajid,Tariq Mahmood, and Khurshid Ayub,''High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study'',ELSEVIER,.
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Riaz Hussain,Muhammad Saeed,Muhammad Yasir Mehboob, Saif Ullah Khan, Muhammad Usman Khan, Muhammad Adnan, Mahmood Ahmed, Javed Iqbal and Khurshid Ayub''Density functional theory study of palladium cluster adsorption on a graphene support'',ROYAL SOCIETY OF CHEMISTRY,.
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Muhammad Yar,Muhammad Ali Hashmi,Ayesha Khan, Khurshid Ayub''Carbon nitride 2-D surface as a highly selective electrochemical sensor for V-series nerve agents'',ELSEVIER,.
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Annum Ahsan,Khurshid Ayub,''Adamanzane based alkaline earthides with excellent nonlinear optical response and ultraviolet transparency'',ELSEVIER,.
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Riaz Hussain,Muhammad Usman Khan,Muhammad Yasir Mehboob, Muhammad Khalid, Javed Iqbal, Khurshid Ayub, Muhammad Adnan, Mahmood Ahmed, Kainat Atiq and Khalid Mahmood''Enhancement in Photovoltaic Properties of N,N-diethylaniline based Donor Materials by Bridging Core Modifications for Efficient Solar Cells'',WILEY,.
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Tabish Jadoon,Tariq Mahmood,khurshid Ayub''Silver-graphene quantum dots based electrochemical sensor for trinitrotoluene and p-nitrophenol'',ELSEVIER,.
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Hira Tahir,Naveen Kausar,Tariq Mahmood, and Khurshid Ayub,''Outstanding NLO response of thermodynamically stable single and multiple alkaline earth metals doped C20 fullerene'',ELSEVIER,.
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Shahid Hussain,Riaz Hussain,Muhammad Yasir Mehboob, Shahzad Ali Shahid Chattha, Abdullah Ijaz Hussain, Ali Umar, Muhammad Usman Khan, Mahmood Ahmad, Muhammad Adnan, Khurshid Ayub''Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study'',ACS OMEGA,.
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Muhammad Yar,Khurshid Ayub,''Expanding the horizons of covalent organic frameworks to electrochemical sensors; A case study of CTF-FUM'',ELSEVIER,.
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Muhammad Ans,Mahalingavelar Paramasivam,Khurshid Ayub*, Ralf Ludwig, Muhammad Zahid and Javed Iqba''Designing alkoxy-induced based high performance near infrared sensitive small molecule acceptors for organic solar cells'',ELSEVIER,.
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Hasnain Sajid,Sidra Khan,Tariq Mahmood, and Khurshid Ayub,''High selectivity of cyclic tetrapyrrole over tetrafuran and tetrathiophene toward toxic chemicals; A first-principles study'',ELSEVIER,.
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Naveen Kosar,Kiran Shahzadi,Tariq Mahmood, and Khurshid Ayub,''Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response'',ELSEVIER,.
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Sajida Munsif ,Naveen Kausar,Ali Hashmi, Tariq Mahmood, Mazhar Amjad Gilani, Khurshid Ayub''Synergic effect of pore size engineering and an applied electric field on the controlled permeation of alkali metal atoms and ions across pristine and defect-containing h-BN sheets'',ELSEVIER,.
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Hasnain Sajid,Faizan Ullah,Tariq Mahmood, and Khurshid Ayub,''Cyclic versus straight chain oligofuran as sensor: A detailed DFT study'',ELSEVIER,.
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Arsalan Ahmed,Muhammad Ali Hashmi,khurshid Ayub''Permeation selectivity of alkali metal ions through crown ether based ion channels'',ELSEVIER,.
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Nadia Bibi,Naveen Kausar,khurshid Ayub''Theoretical investigation on radical anion promoted electrocyclization in photochromes'',ELSEVIER,.
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Hasnain Sajid,Khurshid Ayub,Tariq Mahmood''Exceptional NLO response and deep ultraviolet transparency of superalkalis doped macrocyclic oligofuran'',Cell Press,.
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Shahid Hussain,Shahzad Ali Shahid Chatha,,Abdullah Ijaz Hussain, Riaz Hussain, Muhammad Yasir Mehboob, Shabbir Muhammad, Zaheer Ahmad, Khurshid ayub''Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO'',Hindawi,.
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Ayesha Ashraf,Umar Farooq,Bilal Ahmed Farooqi and Khurshid Ayub''Electronic structure of polylthiophene gas sensors for chlorinated analytes. Ayesha Ashraf, Umar Farooq, Bilal Ahmed Farooqi and Khurshid Ayub*, Journal of Molecular Modeling, 2020,'',SPRINGER,.
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