Dr. Muhammad Yar

Qualification: PhD (Chemistry)     
Designation: Assistant Professor   
Contact No.+923346033727
Email Address: myar@cuvas.edu.pk                                    

Biography:

Dr. Muhammad Yar is working as an Assistant Professor (BPS-19) in the Department of Physiology & Biochemistry, Faculty of Bio-Sciences, Cholistan University of Veterinary and Animal Sciences (CUVAS), Bahawalpur, Punjab, Pakistan since April, 2024. He has completed his PhD in Dec, 2021 from COMSATS University Islamabad, Abbottabad campus. He has more than 15 years of teaching experience in renowned colleges of Pakistan. He is working actively in the field of computational chemistry with the focus on rational design of materials and solving problems in chemistry through computational tools. He has a total of 85 publications in his credit with a cumulative impact factor of over 394. His research work is multidisciplinary in nature and covers many interesting topics including Catalysis, Sensors, Adsorption, Non-linear optical properties, band gap engineering, Drug delivery, van der Waals heterostructures, Non-bonding interactions, Thermoelectric properties and Reaction in confined spaces. He is a regular reviewer of more many high repute international journals from well-known societies.

Areas of Interest/Research Interest:

  • Sensor studies
  • Catalysis (Homo&Heterogeneous)
  • Band gap engineering
  • Non-linear optical response
  • Thermoelectric materials
  • Drug delivery

Publications:

  1. Muhammad Yar, Muhammad Ali Hashmi and Khurshid Ayub*, Nitrogenated holey graphene (C2N) surface as highly selective electrochemical sensor for ammonia, Journal of Molecular Liquids, 2019, 296, 111929  (IF =5.200)
    (DOI: 10.1016/j.molliq.2019.111929)
  2. Muhammad Yar, Muhammad Ali Hashmi, Ayesha Khan and Khurshid Ayub*, “Carbon nitride 2-D surface as a highly selective electrochemical sensor for V-series nerve agents”. Journal of Molecular Liquids, 2020, 311, 113357.      (IF =5.200) (DOI: 10.1016/j.molliq.2020.113357)
  3. Muhammad Yar and Khurshid Ayub*, Expanding the horizons of covalent organic frameworks to electrochemical sensors; A case study of CTF-FUM, Microporous and Mesoporous Materials, 2020, 300, 110146.        (IF=4.700 (DOI: 10.1016/j.micromeso.2020.110146)
  4. Muhammad Yar, Muhammad Ali Hashmi and Khurshid Ayub*, The C2N surface as high selective sensor for the detection of nitrogen iodide from a mixture of NX3 (X= Cl, Br, I) explosives, RSC Advances, 2020, 10 (53), 31997-32010                                         (IF =4.600) (DOI: 10.1039/d0ra04930a)
  5. Yasir Altafa Muhammad Yarb and Muhammad Ali Hashmi*c, Main-group metal cyclophane complexes with high coordination numbers, RSC Advances, 2020, 10, 30796           (IF =4.600) (DOI: 10.1039/d0ra05303a)
  6. Bilal Ahmad Farooqi,a Muhammad Yarb, Ayesha Ashraf,a Umar Farooq,a Khurshid Ayubb*, Graphene-polyaniline composite as superior electrochemical sensor for detection of cyano explosives, European Polymer Journal, 2020,138, 109981.                                       (IF = 6.300) (DOI: 10.1016/j.eurpolymj.2020.109981)
  7. Bilal Ahmad Farooqi,a Muhammad Yar,b Ayesha Ashraf,a Umar Farooq,a Khurshid Ayubb*, Remarkable enhancement in sensor ability of polyaniline upon composite formation with ZnO for industrial effluents, Journal of Molecular Graphics and Modelling 2020,101, 107724.                                 (IF=3.00) (DOI: 10.1016/j.jmgm.2020.107724)
  8. Hasnain Sajid, Faizan Ullah, Muhammad Yar, Khurshid Ayub, Tariq Mahmood, “Superhalogen doping: A new and effective approach to design materials with excellent static and dynamic NLO response”, New Journal of Chemistry, 2020, 44, 16358.   (IF= 2.500)   (DOI:10.1039/d0nj02291h)
  9. Sidra Khan, Muhammad Yar, Naveen Kosar, Khurshid Ayub, Muhammad Arshad, Nauman Zahid, Tariq Mahmood* “First-principles study for exploring the adsorption behavior of G-series nerve agents on graphydine surface” Computational and Theoretical Chemistry, 2020, 11991,11304        (IF= 2.800) (DOI: 10.1039/d0nj03752d)
  10. Muhammad Yar, Ahmed Bilal, Muhammad Ali Hashmi and Khurshid Ayub* “Selective detection and removal of picric acid by C2N surface from a mixture of nitro-explosives” New Journal of Chemistry, 44, 18646-18655, 2020.           (IF=2.500)
    (DOI: 10.1039/d0nj03752d)           

  11. Bilal Ahmad Farooqi, Muhammad Yar, Ayesha Ashraf, Umar Farooq, Khurshid Ayub*, “Polyaniline Emeraldine Salt as Selective Electrochemical Sensor for HBr over HCl: A Systematic Density Functional Theory Study through Oligomer Approach. Journal of Molecular Modeling, 2020, 26(11):332.                                                                                           (IF = 2.500) (DOI: 10.1007/s00894-020-04590-3)

  12. Muhammad Yar, Faiza Ahsan, Adnan Gulzar, Khurshid Ayub*. Adsorption and sensor applications of C2N surface for G-series and mustard series chemical warfare agents. Microporous and Mesoporous Materials, 2021, 317, 110984.              (IF=4.700) (DOI: 10.1016/j.micromeso.2021.110984)

  13. Zulqurnain Chaughtai, M. Ali Hashmi, Muhammad Yar, Khurshid Ayub* Electronic structure of polypyrrole composited with low percent of graphene nanofiller. Phys. Chem. Chem. Phys., 2021,23, 8557-8570                                                                                                             (IF= 2.900) (DOI: 10.1039/D0CP03258A)

  14. Maryum Munir#, Muhammad Yar#, Faiza Ahsan and Khurshid Ayub* Unprecedented saturation limit achieved by inorganic polycationic cluster (Sb7Te8)5+ for light noble gases (He & Ne). Journal of Molecular Graphics and Modelling, 2021, 106, 107910.           (IF=3.00) (DOI: 10.1016/j.jmgm.2021.107910)

  15. Faiz Rasool, Muhammad Khalid, Muhammad 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”. Journal of Molecular Liquids, 2021,336, 116302.                       (IF =5.200)
    (DOI: 10.1016/j.molliq.2021.116302)

  16. Muhammad Hamid Butt, Syeda Huda Mehdi Zaidi, 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. Molecular Catalysis, 2021, 509, 111630.                                                                                               (IF= 4.900) (DOI: 10.1016/j.mcat.2021.111630)    
  17. 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. Journal of Coordination Chemistry, 2021, 317, 110984. (IF=2.100) (DOI:10.1080/00958972.2021.1964019)
  18. Satenik Mkrtchyan, Michał Jakubczyk, Suneel Lanka, Muhammad Yar, Khurshid Ayub, Mohanad Shkoor, Michael Pittelkow, Viktor Iaroshenko. “Mechanochemical transformation of CF3 group: Synthesis of amides and Schiff bases”. Advanced Synthesis & Catalysis, 2021, 363, 1-14      (IF=4.00) (DOI: 10.1002/adsc.202100538)
  19. Sehrish Sarfaraz#, Muhammad Yar#, & Khurshid Ayub*, “Covalent triazine framework (CTF-0) surface as a smart sensing material for the detection of CWAs and industrial pollutants”. Materials Science in Semiconductor Processing, 2022, 139, 106334.                             (IF = 4.600)

    20. (DOI: 10.1016/j.mssp.2021.106334)

  20. Faiz Rasool, Ajaz Hussain, Khurshid Ayub, Muhammad Tariq, Khalid Mahmood, Sammer Yousuf, Muhammad Yar, Muhammad Khalid, Hafiza Saba Samreen, Mehreen Lateef, Abdul Malik, “Experimental and Theoretical investigations on (E)-3-(4-ethoxyphenyl)-1-(2-(trifluoromethyl)phenyl)prop-2-en-1- (E)-3-(naphthalen-2-yl)-1-(2-(trifluoromethyl) phenyl)prop-2-en-1-one: DNA binding, Urease inhibition and Promising NLO response" Journal of Molecular Structure,  2022,1253, 132194.                                                          (IF = 4.700)

    21. (DOI: 10.1016/j.molstruc.2021.132194 0022-2860)

  21. Iram Gul, Muhammad Yar, Arsalan Ahmed, Muhammad Ali Hashmi, Khurshid Ayub. Permeability of Boron and Nitrogen Doped Graphene Nanoflakes for Protium/Deuterium Ions RSC Adv., 2022,12, 3883-3891.                                                                                  (IF =4.60)

    22. (DOI: 10.1039/D1RA09398C)

  22. Sehrish Sarfaraz#, Muhammad Yar#, Muhammad Ans, Mazhar Amjad Gilani, Ralf Ludwig, Muhammad Ali Hashmi, Masroor Hussain, Shabbir Muhammad, & Khurshid Ayub*. Computational investigation of covalent triazine framework (CTF-0) as an efficient electrochemical sensor. RSC Adv., 2022, 12, 3909                                                                (IF =4.600)

    23. (DOI: 10.1039/D1RA08738J)

  23. Sehrish Sarfaraz, Muhammad Yar, Adnan Ali Khan, Rashid Ahmad, & Khurshid Ayub*. DFT investigation of adsorption of nitro-explosives over C2N surface: highly selective towards trinitro benzene. Journal of Molecular Liquids.352, 15 April 2022, 118652.                 (IF =5.200)

    24. (DOI: 10.1016/j.molliq.2022.118652)

  24. Faiza Ahsan, Muhammad Yar, Adnan Gulzar, and Khurshid Ayub*. Therapeutic potential of C2N as targeted drug delivery system for fluorouracil and nitrosourea to treat cancer: A theoretical study. J Nanostruct Chem (2022). 022-00474-5.                                                                    (IF = 7.900)  

    25. (DOI: 10.1007/s40097-022-00474-5)

  25. 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. Journal of Molecular Liquids. 356, (2022) 118941.       (IF =5.200)

    26. (DOI: 10.1016/j.molliq.2022.118941)

  26. Qaisar Ali, Adnan Ali Khan, Muhammad Yar, Momin Khan, Rashid Ahmad, Iftikhar Ahmad. Theoretical insight of ciprofloxacin removal from water using boron nitride (B12N12) nanocage, Surfaces and Interfaces. 31, 101982, 2022.                                                                           (IF = 6.300)

    27. (DOI: 10.1016/j.surfin.2022.101982)

  27. Faiz Rasool, Ajaz Hussain*, Muhammad Yar, Khurshid Ayub, Muhammad Sajid, Muhammad Ali khan, Hafiz Muhammad Asif, Muhammad Imran. Nonlinear Optical Response of 9,10-bis(phenylethynyl)anthracene mediated by electron donating and electron withdrawing substituents: A Density Functional Theory approach. Materials Science in Semiconductor Processing.  148, 106751, 2022                                                                               (IF = 4.600)

    28. (DOI: 10.1016/j.mssp.2022.106751)

  28. Maryam Munir#, Faiza Ahsan#, Muhammad Yar, and Khurshid Ayub*. Theoretical investigation of double-cubed polycationic cluster (Sb7Se8Cl2)3+ for the storage of helium and neon. Materials Science in Semiconductor Processing.148, 106756, 2022                  (IF = 4.600)

    29. (DOI: 10.1016/j.mssp.2022.106756)

  29. Satenik Mkrtchyan, Michał Jakubczyk, Suneel Lanka, Muhammad Yar, Tariq Mahmood, Khurshid Ayub, Mika Sillanpää, Christine Thomas., Viktor Iaroshenko. Mechanochemical Ni‐catalysed arylation of ortho‐hydroxyarylenaminones: Synthesis of isoflavones. Adv. Synth. Catal. 2022, 364, 1 –11.     (IF= 4.00)    

    30. (DOI: 10.1002/adsc.202200645)

  30. Sania bibi, Sehrish Sarfaraz, Muhammad Yar, Muhammad Iqbal Zaman, Abdul Niaz, Muhammad Ali Hashmi, Ayesha Khan. Structure and electronic characterization of pristine and functionalized single wall carbon nanotube interacting with sulfide ion: A density functional theory approach. Journal of Molecular Liquids. 366, 2022, 120144  
  31. Mohammed A. Alkhalifah 1, *, Muhammad Yar 2, Imene Bayach 1, Nadeem S. Sheikh 3 and Khurshid Ayub 2, *. Covalent organic framework (C6N6­) as a drug delivery platform for fluorouracil to treat cancerous cells. Materials, 15, 7425, 2022.                                   (IF=3.200)            (DOI: 10.3390/ma15217425)
  32. Ahmed Bilal Shah1, Sehrish Sarfaraz1, Muhammad Yar1, Nadeem S. Sheikh2, Hassan H.   Hammud3,* Khurshid Ayub 1,*. Remarkable Single Atom Catalyst of Transition Metal (Fe, Co & Ni) Doped on C2N Surface for Hydrogen Dissociation Reaction. Nanomaterials 2022, 12.                            (IF=4.300)(DOI: 10.3390/nano13010029)
  33. Yasair S. S. Al-Faiyz* Sehrish Sarfaraz, Muhammad Yar, Sajida Munsif, Adnan Ali Khan, Bin Amin, Nadeem S. Sheikh, and Khurshid Ayub*. Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach. Nanomaterials. 2023, 13, 251                                  (IF=4.300)  (DOI: 10.3390/nano13020251)

  34. Muniba Iqbal Ajaz Hussain Asma Aziz Riaz Hussain Muhammad Yar* Khurshid Ayub M. Rehan H. Shah Gilani Muhammad Imran Mohammed A. Assiri. Tailoring the solar cell efficiency of Y-series based non-fullerene acceptors through end cap modification. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2023, 291, 122322.                                                                                             (IF=4.600) (DOI: 10.1016/j.saa.2023.122322)

  35. Rasool, Faiz and Hussain, Ajaz and Rizvi, Tania Shamim and Yar, Muhammad and Ayub, Khurshid and Khalid, Muhammad and Al-Harrasi, Ahmad and Lateef, Mehreen and Iqbal, Sana. 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. Results in Chemistry. 5 (2023) 100772.     (IF=4.200)(DOI: 10.1016/j.rechem.2023.100772)
  36. Yasir Arshad, Maria Asghar, Muhammad Yar, Tamseela Bibi, and Khurshid Ayub*. Transition Metal Doped Boron Nitride Nanocages as High Performance Nonlinear Optical Materials. A DFT Studies. Journal of Inorganic and Organometallic Polymers and Materials. 2023, 7, 02546                 (IF=4.900) (DOI: 10.1007/s10904-023-02546-7)
  37. Sehrish Sarfaraz, Muhammad Yar, Riaz Hussain, Khurshid Ayub* Adsorption and dissociation of H2 molecule over first-row transition metal doped C24 nanocage as remarkable SACs: A comparative study. International Journal of Hydrogen Energy, Volume 48, Issue 54, 29 June 2023, Pages 20633-20645  (IF=8.300) (DOI: 10.1016/j.ijhydene.2023.03.018)
  38. Hassan H. Hammud1,*,†, Muhammad Yar 2,†, Imene Bayach1 and Khurshid Ayub 2,*. Covalent Triazine Framework C6N6 as an Electrochemical Sensor for Hydrogen-Containing Industrial Pollutants. A DFT Study. Nanomaterials, 2023, 13, 1121.   (IF=4.300) (DOI: 10.3390/nano13061121)
  39. Sarfaraz, Sehrish; Yar, Muhammad; Sheikh, Nadeem; Bayach, Imene; Ayub, Khurshid. Transition metal doped C20 fullerene-based SACs with high catalytic activity for hydrogen dissociation reaction. ACS Omega. 2023, 8, 15, 14077–14088 (IF=4.300) (DOI: 10.1021/acsomega.3c00721)
  40. Sayed Zahid Nasim, Sehrish Sarfaraz, Faheem Jan*, Muhammad Yar*, Attiq Ur Rehaman. Computational Insights of Excited State Intramolecular Proton Transfer (ESIPT) Based Fluorescent Detection and Imaging of γ-Glutamytranspeptidase Activity. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 299 (2023) 122814 (IF=4.600)  (DOI: 10.1016/j.saa.2023.122814)

  41. Muniba Iqbal1, Ajaz Hussain*, Riaz Hussain, Khurshid Ayub, Muhammad Yar, Faiz Rasool, Muhammad Imran, Mohammed A. Assiri, Abdul Sattar. Computational perspective of Benzo-thiadiazole based molecules as an alternate promising non-fullerene acceptor for organic solar cells. Solar energy. 2023, 260, 34-48     (IF=6.600) (DOI: 10.1016/j.solener.2023.05.021)

  42. Satenik Mkrtchyan*, Vishal B. Purohit, Spartak Khutsishvili, Jela Nociarova, Muhammad Yar, Tariq Mahmood, Khurshid Ayub, Simon Budzak, Marek Skoršepa, Viktor O. Iaroshenko.*. Mechanochemical defluorinative acylation of ortho-hydroxyarylenaminones by CF3‒compounds: Synthesis of 3-acylchromones. Adv. Synth. Catal.2023, 365, 1–1              (IF= 4.00)   (DOI: 10.1002/adsc.202300260)

  43. 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 Sustainable Chem. Eng. 2023, 11, 8406−8412  (IF= 7.300)            (DOI: 10.1021/acssuschemeng.3c00497)

  44. Hafiza Saba Samreen, Ajaz Hussain, Muhammad Yar, Mohammed Battah Alshammari, Khurshid Ayub, Muhammad Adeel, Muhammad Tariq, Mehreen Lateef, Mohammed Afroz Bakht, Faiz Rasool. Photophysical and Biological aspects of α, β-unsaturated Ketones: Experimental and in silico approach". Journal of Biochemical and Molecular Toxicology. Volume37, Issue10. October 2023. e23433.    (IF= 2.800)     (DOI: 10.1002/jbt.23433)

  45. 45. Maria Younas, Muhammad Yar, Hamad AlMohamadi, Tariq Mahmood, Khurshid Ayub, Asim Laeeq Khan*, Muhammad Yasin, Mazhar Amjad Gilani*. A Rational Design of Covalent Organic Framework Supported Single Atom Catalysts for Hydrogen Evolution Reaction: A DFT Study. International Journal of Hydrogen Energy. Volume 51, Part A, 2 January 2024, Pages 758-773.   (IF=8.300) (DOI: 10.1016/j.ijhydene.2023.07.062)

  46. 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. Materials Science in Semiconductor Processing (2023). 167, 2023, 107785.                (IF=4.600) (DOI: 10.1016/j.mssp.2023.107785)
  47. Sehrish Sarfaraz, Muhammad Yar, Khurshid Ayub*. The electronic properties, stability and catalytic activity of metallofullerene (M@C60) for robust hydrogen evolution reaction: DFT insights. International Journal of Hydrogen Energy. Volume 51, Part B, 2 January 2024, Pages 206-221.            (IF=8.300) (DOI: 10.1016/j.ijhydene.2023.08.123)

  48. Sehrish Sarfaraz, Muhammad Yar, Ajaz Hussain, Ahmed Lakhani, Adnan Gulzar, Muhammad Ans, Umer Rashid, Masroor Hussain, Shabbir Muhammad, Imene Bayach, Nadeem Sheikh, Khurshid Ayub, “Metallofullerenes as robust single atom catalysts for adsorption and dissociation of hydrogen molecule: A density functional study”. ACS Omega. 2023, 8, 39, 36493–36505.          (IF=4.300)
    (DOI: 10.1021/acsomega.3c05477)

  49. Sehrish Sarfaraz, Muhammad Yar, Muhammad Umair Ashraf & Khurshid Ayub* “Highly efficient transition metal doped C24 electrocatalysts for hydrogen evolution reaction: Kinetic and thermodynamic aspects”. Materials Science in Semiconductor Processing. Volume 168, December 2023, 107840.         (IF = 4.600)
    (DOI: 10.1016/j.mssp.2023.107840)

  50. Sabra Yousaf a, Talal Akhtar a, Najla AlMasoud b, Khurshid Ayub c, Sana Rauf d, Muhammad Tariq a, Muhammad Yar c, Taghrid S. Alomar b, Hafiz Muhammad Asif a, Zeinhom M. El-Bahy. Porphyrin-Anhydride Co-Sensitization Strategy for Enhanced Photovoltaic Performance in DSSC: A Combined Experimental and Theoretical Approach. Polyhedron. Volume 246, 1 December 2023, 116675.     (IF =2.600) (DOI: 10.1016/j.poly.2023.116675)
  51. Aleena Mustafai", "Muhammad Yar*", "Riaz Hussain", "Khurshid Ayub", "Muhammad Imran", "Mohammed A. Assiri" Triquinoxalinylene and Benzoquinone based Covalent Organic Framework as robust material for mitigation of environmental pollutants-A theoretical approach. Journal of Molecular Liquids. Volume 391, Part B, 1 December 2023, 123304             (IF =5.200) (DOI: 10.1016/j.molliq.2023.123304)
  52. "Sadia Farooq "Muhammad Yar", "Muhammad Tariq", "Khalid Mahmood", "Khurshid Ayub", "Riaz Hussain", "Faiz Rasool", "Muhammad Imran", "A.Assiri Mohammed" Nonlinear optical response of facially polarized all cis-1,3,5-trifluorocyclohexane doped with transition metals and calcium. Journal of Molecular Liquids. Volume 391, 2023, 123331    (IF =5.200) (DOI: 10.1016/j.molliq.2023.123331)

  53. Ali Hussain, Muhammad Yar, Rayed S. Alshareef, Tariq Mahmood, Khurshid Ayub, R. Nawaz, Muhammad Yasin, Mazhar Amjad Gilani*Efficient Hydrogen Splitting via Single Atom Catalysts supported on Zn12O12 Nanocage for Sustainable Clean Fuel Production. International Journal of Hydrogen Energy. 58 (2024) 806–821.   (IF=8.300) (DOI: 10.1016/j.ijhydene.2024.01.144)

  54. Muhammad Ehtisham Ibraheem Khan, Muhammad Ashfaq*, Muhammad Nawaz Tahir, Khurram Shahza Munawar, Khurshid Ayub, Faisal Nawaz, Muhammad Yar, Kashif Husnain “Synthesis, Characterization, Single Crystal XRD, Solid State Assembly Inspection by Hirshfeld Surface Analysis, and Theoretical Studies of Pb(II) complex with Thiourea Derivative”. Journal of molecular structure. 2024. 1304, 15 ,137689                (IF=4.700)
    (DOI: 10.1016/j.molstruc.2024.137689)

  55. Aizaz Khan, Huma Ajab, Asim Yaqub, Khurshid Ayub, Muhammad Yar, Habib Ullah.  An experimental and theoretical aided 2D MoS2 nanoflowers strategy for rapid visual sensing of Gallic acid in food and clinical matrixes. Applied Surface Science Advances. Volume 20, April 2024, 100581.    (IF= 8.700) (DOI: 10.1016/j.apsadv.2024.100581)

  56. Sehrish Sarfaraz", "Muhammad Yar", "Muhammad Sohaib", "Muhammad Umair Ashraf", "Khurshid Ayub*.  Cavitands based nanocapsule as smart and highly effective vehicle for 5-fluorouracil anti-cancer drug delivery: DFT insights. Journal of Molecular Liquids. Volume 399, 1 April 2024, 124436.       (IF =5.200) (DOI: 10.1016/j.molliq.2024.124436)
  57. Hina Ghafoor, Ajaz Hussain, Saghir Hussain, Zahid Shafiq, Khalid Mahmood, Nadeem Ahmed, Muhammad Yar, Khurshid Ayub, Xin Hao, Zhu Changjin, Asfar Ali. “Quinoxaline Based Schiff Bases: An Effective Calorimetric Chemosensor for Cyanide ion Detection, Application in logic gate and DFT Studies”. Journal of Molecular Structure. 2024, 138082.            (IF=4.700) (DOI: 10.1016/j.molstruc.2024.138082)
  58. Rabia Basria, Nadeem Ahmedb, Ajaz Hussaina, Muhammad Yarc, Khurshid Ayubc, Aleena Mustafaia,Mutasem Z. Bani-Fwazd, Attalla Farag El-Kotte,f, Ajmal Khang, Hamdy Kashtohh and Zahid Shafiq. “Chromone-derived chemosensors: an experimental and theoretical study oncyanide detection”. Supramolecular Chemistry. 2024.2374713. (IF=2.600) (DOI: 10.1080/10610278.2024.2374713)
  59. Muhammad Umair Ashraf1, Yuanji Xu1, Muhammad Yar2, Xiaodong Ni1, and Fuyang Tian1, *Exploring the Phonon Transport and Thermoelectric Properties of BAs-MXY (M=Ti, Zr, Hf; X=S, Se; Y=O) van der Waals Heterostructures. Materials Science in Semiconductor Processing. 108775, 2024.   (IF = 4.600) (DOI: 10.1016/j.mssp.2024.108775)
  60. Nadeem Ahmed, Jianfei Liu, Xiujuan Xu, Ajaz Hussain, Aleena Mustafai, Muhammad Yar, Khurshid Ayub, Asma A. Alothman, Saikh Mohammad, Yong Ye & Zahid Shafiq An activatable NIR turn-on fluorescent probe for copper (II) ion and live cell imaging. Scientific Reports. volume 14: 19068 (2024).   (IF =3.900) (DOI: 10.1038/s41598-024-70052-y)
  61. Sidra Jabeen, Riaz Hussain, Muhammad Tariq, Aleena Mustafai, Muhammad Yar*, Ajaz Hussain** Khurshid Ayub, Muhammad Imran, Sehrish Sarfaraz. Transition metal doped dioxaporphyrin scaffold as an efficient electrocatalyst for hydrogen evolution reaction. International Journal of Hydrogen Energy. 87(2024)1438–1452.   (IF=8.300) (DOI:10.1016/j.ijhydene.2024.09.067)
  62. Annum Ahsan, Ahmed Lakhani, Muhammad Umair Ashraf, Muhammad Yar, Sehrish Sarfaraz, and Khurshid Ayub*. CO2 capturing by self-assembled belt[14]pyridine encapsulated ionic liquid complexes: A DFT study. RSC Adv., 2024, 14, 31837   (IF=4.600) (DOI: 10.1039/D4RA03394A)
  63. Muneerah Alomar, Muhammad Yar, Adnan Khan. DFT Investigation of Co/Ni Decorated Borophene for Efficient Removal of Methylene Blue from Wastewater Effluent. Journal of Molecular Liquids. Volume 417, 1 January 2025, 126627     (IF =5.200) (DOI: 10.1016/j.molliq.2024.126627)
  64. Rubina Bibi a, Maliha Zahid a, Faiz Rasool a, Muhammad Tariq a*, Ajaz Hussain a, Hafiz Muhammad Asif a, Muhammad Ali Khan a, Kausar Hussain Shah b, Shabbir Hussain c, Muhammad Sirajuddin d, Muhammad Yare, Khurshid Ayub f.  Synthesis, Characterization, DNA, BSA, Antimicrobial, Antioxidant and Molecular Docking Studies of Gadolinium (III) based Complexes. Polyhedron. 267 (2025) 117338        (IF=2.600)(DOI: 10.1016/j.poly.2024.117338)

  65. Rubina Bibi, Maliha Zahid, Faiz Rasool, Muhammad Tariqa* Ajaz Hussain, Hafiz Muhammad Asif, Muhammad Ali Khan, Kausar Hussain Shah, Shabbir Hussain, Muhammad Sirajuddin, Muhammad Yar, Khurshid Ayub. Synthesis, spectroscopic, computational, molecular docking, antidiabetic (in vitro & in vivo) DNA and BSA interaction studies of ruthenium (II) carboxylate complexes. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 330 (2025) 125630.    (IF=4.600) (DOI: 10.1016/j.saa.2024.125630)

  66. Adnan Ali Khan, Sarah Abdullah Alsalhi, Amnah Mohammed Alsuhaibani, Moamen S. Refat, Muhammad Yar, Faisal Ali. Exploring Penta-BCN nanosheet as a promising anode material for rechargeable Mg-ion batteries: a computational study. January 18, 2025. Solid State Communications           (IF=2.400) (DOI: 10.1016/j.ssc.2025.115839)

  67. Annum Ahsan a, Malai Haniti Sheikh Abdul Hamid b, Imene Bayach c, Nadeem S. Sheikh b, *, Muhammad Umair Ashraf d, Muhammad Yara,e, Khurshid Ayuba, **. DFT study on the nature of interaction of ionic liquids with self-assembled belt[14]pyridine. Materials Science in Semiconductor Processing. 190 (2025) 109308  (IF=4.600)
    (DOI: 10.1016/j.mssp.2025.109308)

  68. Sabeen Arshad, Aneela Maalik, Wajid Rehman, Yousaf Khan, Liaqat Rasheed, Ashwag S. Alanazi, Mohamed Hefnawy, Ajaz Hussain, Safia Begum, Muhammad Yar and Khurshid Ayub. Novel hybrid indazole-based 2,4-dihydro-3H-1,2,4-triazole-3-thione derivatives: design, synthesis, spectroscopic characterization, SAR, molecular docking, pharmacokinetics and toxicological activities
    (DOI: 10.1515/pac-2025-0459)

  69. Muhammad Ehtisham Akrama, Memona Nazeerb, Ajaz Hussain*a, Muhammad Yar*b, Khurshid Ayubc, Mohamed A. Salemd, Jesus Vicente de Julián-Ortize, Haydar Mohammad-Salimf,g. Catalytic performance of cobalt-based heteronuclear dual transition metal-doped graphitic carbon nitride systems for ammonia synthesis: Insights from density functional theory. Surfaces and Interfaces. 71 (2025) 106917.              (IF=6.300) (DOI: 10.1016/j.surfin.2025.106917)

  70. Rubina Bibi, Sameen Fatima, Jawaria Sadiq, Muhammad Tariq, *, Ajaz Hussain, Faiz Rasool, Sana Iqbal, Kausar Hussain Shah, Shabbir Hussaind, Muhammad Sirajuddin, Muhammad Yar Khurshid Ayub. Synthesis, Computational Screening, Antidiabetic, Antibacterial, DNA, Pharmacokinetics/ ADMET Analysis and Molecular Docking Studies of Pentamethylcyclopentadienyl Ruthenium(III) Carboxylate Complex.  Journal of Organometallic Chemistry. 1038 (2025) 123775                     (IF=2.400) (DOI: 10.1016/j.jorganchem.2025.123775)

  71.  Areeg Sajjad, Sehrish Sarfaraz, Muhammad Yar, Malai Haniti Sheikh Abdul Hamid, Natasha A. Keasberry, Ahmed Lakhani, Nadeem S. Sheikh & Khurshid Ayub. Molecular insight into the role of benzotriazole nanocapsule to deliver anticancer drug in smart drug delivery system". Sci Rep 15, 12636 (2025).      (IF=3.900) (DOI: 10.1038/s41598-025-91719-0)
  72. Mubeen Naz; Muhammad Rafiq; Muhammad Yar*; Khurshid Ayub; Sohail Khan; Jesus Vicente de Julián-Ortiz; Nadeem S. Sheikh; Haydar Mohammad-Salim. Boronate Ester-Based Covalent Organic Framework as a Porous Biosensor for Anticancer and Anti-Inflammatory Agents: A DFT Study on Curcumin and Crizotinib. Computational and Theoretical Chemistry. 1252 (2025) 115394.      (IF=2.800) (DOI: 10.1016/j.comptc.2025.115394)
  73. Sidra Latif, Muhammad Rafiq, Muhammad Yar*, Nadeem S. Sheikh, Khurshid Ayub,   Sohail Khan  and  Mohamed A. Nassan. CTF-1 triazine framework as a drug delivery surface for the anticancer drugs carmustine and temozolomide: a DFT study. New Journal of Chemistry, 2025, 49, 14388 - 14399            (IF=2.500) (DOI: 10.1039/D5NJ01660F)
  74. Sidra Jabeen, Riaz Hussain, Khalid Mahmood, Muhammad Yar**, Ajaz Hussain, Khurshid Ayub, Muhammad Imran.  In Silico Catalysis of Hydrogen Evolution Reaction using Transition Metal Loaded Oxathiaporphyrin framework as Electrocatalyst. International Journal of Hydrogen Energy. 165 (2025) 150917.           (IF=8.300) (DOI: 10.1016/j.ijhydene.2025.150917)
  75. . Muhammad Umair Ashraf, Yuanji Xu*, Muhammad Yar, Xiaodong Ni, and Fuyang Tian†. Supplementary materials for “Predicting Optical and Thermoelectric Properties of InN-HfXO (X=S, Se) van der Waals Heterostructures. Material Science and semiconducting Processing. Volume 200, December 2025, 109973. (IF=4.600) (DOI: 10.1016/j.mssp.2024.108775)
  76. Tayyaba Tariq, Muhammad Rafiq, Tehreem Tahir, Muhammad Yar*, Khurshid Ayub, Sohail Khan. Therapeutic potential of Carbon Nitride as a Drug Delivery System for Naproxen and Aspirin: a DFT and MD simulations. Journal of Molecular Liquids. 437, 2025, 128341.                                          (IF=5.200) (DOI: 10.1016/j.molliq.2025.128341)
  77. Kaynat Akhtar, Sehrish Sarfaraz, Muhammad Yar, Malai Haniti Sheikh Abdul Hamid, Nadeem S. Sheikh & Khurshid Ayub. DFT investigation of therapeutic potential of benzimidazolone capsule as a drug delivery vehicle for anticancer drug. Scientific Reports, 15(1), 2025, 28383.
         (IF=3.900)(DOI: 10.1038/s41598-025-12817-7)
  78. Mubeen Naz, Muhammad Yar*, Yasair S. S. Al-Faiyz, Mohammed A. Alkhalifah*. Covalent Triazine Framework (CTF-0) as a Drug Delivery System for Anti-Cancer Drugs Mercaptopurine and Thiotepa: A DFT and MD Simulation Study on Drug Adsorption.  Computational and Theoretical Chemistry. 1252 (2025) 115394.        (IF=2.800)
  79. Sidra Latif, Muhammad Rafiq, Tehreem Tahir, Muhammad Yar*, Khurshid Ayub. C2N Nanosheets as a Drug Delivery Surface for Anticancer Agents: A DFT Study on Cytarabine and Fludarabine. Inorganic Chemistry Communications. Volume 182, Part 3, December 2025, 115653       (IF=5.400)

  80. Areeg Sajjad, Abdualziz Alsharif, Sehrish Sarfaraz, Mubeen Naz, Muhammad Yar,⁎,  Khurshid Ayub,⁎, Mohamed Mohamed Solim and, Ahmed Gaber Host-guest combination of chemical warfare agents with cucurbit[7]Uril: a theoretical investigation. Chemical Physics. 602, 2026, 112998       (IF=2.400)

  81. Zainab Fareed, Tayyaba Tariq, Shaaban M. Shaaban, Muhammad Yar*, Muhammad Ali Khan, Ajaz Hussain, Khurhsid Ayub , Sehrish Sarfaraz*, Yasser M. Riyad*. Hydrogen Adsorption and Dissociation on Transition Metal Anchored B12N12 Nanocages: Insights from Density Functional Theory. Dalton Transaction. Dalton Trans., 2025, 54, 17864.           (IF=3.300)

  82. Memona Nazeer, Muhammad Yar*, Muhammad Rafiq, Tehreem Tahir, Khurshid Ayub. Electrochemical sensing Applications of C4N framework for Anticancer drugs. Materials Chemistry and Physics. Volume 349, 2026, 131794.                 (IF=4.700)

  83. Sidra Latif, Muhammad Rafiq, Tehreem Tahir, Muhammad Yar*, Khurshid Ayub, Sohail Khan, Jesus Vicente de Julián-Ortiz. Mechanistic Investigation of pH Responsive Delivery of Isoniazid and Pyrazinamide Using C6N6 Based on Density Functional Theory and Molecular Dynamics. Journal of Physics and Chemistry of Solids, 2025, 113386.     (IF=4.900)

  84. Muhammad Bilal, Zainab Fareed, Tayyaba Tariq, Memona Nazeer, Muhammad Yar*, Khursheed Ayub, Salah M. El-Bahy, Yasser M. Riyad*. Transition Metal Modified 9,10-Diketo[7]helicene Complexes as Molecular Catalysts for Hydrogen Evolution Reaction: A DFT Study.  International Journal of Hydrogen Energy 203 (2026) 153137.                             (IF=8.300)

  85. Sayed Zahid Nasim⸶, Memona Nazeer⸶, Muhammad Yar*, Sidra Latif, Tayyaba Tariq, Mubeen Naz, Nadeem S. Sheikh. Exploring the substituents effect on fluorescence enhancement through ESIPT in 2-(2-Hydroxyphenyl)-4(3H)-quinazolinone (HPQ): A DFT and TD-DFT study. Journal of Photochemistry & Photobiology, A: Chemistry. 2026 Journal of Photochemistry & Photobiology, A: Chemistry 475 (2026) 117026                         (IF=4.700)

TRAININGS/ COURSES/ CONFERENCES

Three days international workshop on Computational Biology (August 2-5, 2022) at COMSATS University Islamabad, Abbottabad campus