This collection of academic publications showcases the results of my research in computational chemistry, molecular modeling, and related scientific fields. Each paper reflects original work, peer-reviewed contributions, and collaborations that advance the understanding of chemical systems through theory, simulation, and data analysis. My Google Scholar Profile can be found here.

List of Publications

2013

1). Huma Khalid, Muhammad Hanif, Muhammad Ali Hashmi, Tariq Mahmood, Khurshid Ayub, Muhammad Monim-ul-Mehboob, “Copper Complexes of Bioactive Ligands with Superoxide Dismutase Activity”, Mini-Reviews in Medicinal Chemistry, 2013, 13, 1944-1956. (DOI: 10.2174/13895575113136660092). 

2014

2). 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”, Spectrochimica Acta A: Molecular and Biomolecular Spectrocsopy, 2014, 128, 225-230. (DOI:10.1016/j.saa.2014.02.163).

2015

3). Eric R. Cairns, Muhammad Ali Hashmi, Ameet Jonathan Singh, Galen L. Eakins, Matthias Lein, Robert A. Keyzers, “The structure of echivulgarine, a pyrrolizidine alkaloid isolated from the pollen of Echium vulgare”, Journal of Agricultural and Food Chemistry, 2015, 63(33), 7421-7427. (DOI: 10.1021/acs.jafc.5b02402).

4). Muhammad A. Hashmi, Rabia Hameed, Afsar Khan, Umar Farooq, Viqar Uddin Ahmad, Shagufta Perveen, “A New Dimeric Secoiridoid Glycoside from the Leaves of Olea ferruginea Royle”, Helvetica Chimica Acta, 2015, 98, 668-673. (DOI: 10.1002/hlca.201400281).

5). Umar Farooq, Khurshid Ayub, Muhammad Ali Hashmi, Rizwana Sarwar, Afsar Khan, Saleha Suleman Khan, Ajmal Khan, Mumtaz Ahmad, “Spectroscopic and Density Functional Theory Studies of a new rosane type diterpenoid from Stachys parviflora”, Records of Natural Products, 2015, 9, 329-335.

6). Umar Farooq, Khurshid Ayub, Muhammad Ali Hashmi, Rizwana Sarwar, Afsar Khan, Mumtaz Ali, Manzoor Ahmad, Ajmal Khan, “A new rosane-type diterpenoid from Stachys parviflora and its density functional theory studies”, Natural Product Research, 2015, 29, 813-819. (DOI: 10.1080/14786419.2014.987775).

7). Muhammad Ali Hashmi, Afsar Khan, Muhammad Hanif, Umar Farooq, Shagufta Perveen, “Traditional Uses, Phytochemistry, and Pharmacology of Olea europaea (Olive)”, Evidence-Based Complementary and Alternative Medicine, 2015, 2015, 1-29. (DOI: 10.1155/2015/541591).

8). Muhammad Ali Hashmi, Hamid Saeed Shah, Afsar Khan, Umar Farooq, Jamshed Iqbal, Viqar Uddin Ahmad, Shagufta Perveen, “Anticancer and Alkaline Phosphatase Inhibitory Effects of Compounds Isolated from the Leaves of Olea ferruginea Royle”, Records of Natural Products, 2015, 9, 164-168.

9). Muhammad Ali Hashmi, Afsar Khan, Umar Farooq, Mubeen Rani, Viqar Uddin Ahmad, Abdur Rahman Khan, “A New Secoiridoid Glycosidic Lignan Ester from the Leaves of Olea ferruginea”, Magnetic Resonance in Chemistry, 2015, 53, 163-166. (DOI: 10.1002/mrc.4134).

2016

10). Muhammad Ali Hashmi, Sarah K. Andreassend, Robert A. Keyzers, Matthias Lein, “Accurate Prediction of the Optical Rotation and NMR Properties for Highly Flexible Chiral Natural Products”, Physical Chemistry Chemical Physics, 2016, 18, 24506-24510. (DOI: 10.1039/C6CP04828E).

11). Nighat Fatima, Syed Aun Muhammad, Ibrar Khan, Muneer Ahmed Qazi, Irum Shahzadi, Amara Mumtaz, Muhammad Ali Hashmi, Abida Kalsoom Khan, Tariq Ismail, “Chaetomium Endophytes: A Repositorty of Pharmacologically Active Metabolites”, Acta Physiologiae Plantarum, 2016, 38, 136. (DOI: 10.1007/s11738-016-2138-2).

12). Riffat Un Nisa, Zanib Sugheer, Muhammad Ali Hashmi, Muhammad Sharif, Mazhar Amjad Gilani, Ralf Ludwig, Tariq Mahmood, Javed Iqbal, Khurshid Ayub, “Theoretical mechanistic investigation of Zinc(II) catalyzed oxidative amidation of benzyl alcohols with amines”, Polyhedron, 2016, 112, 34-42 (DOI: 10.1016/j.poly.2016.03.047).

13). Riffat Un Nisa, Muhammad Ali Hashmi, Saira Sajjad, Tariq Mahmood, Javed Iqbal, Khurshid Ayub, “Quantum Mechanical Investigation on Acceleration of Electrocyclic Reactions through Transition Metal Catalysis”, Journal of Organometallic Chemistry, 2016, 808, 78-86. (DOI: 10.1016/j.jorganchem.2016.02.017).

2017

14). Muhammad Ali Hashmi, Afsar Khan, Umar Farooq, Sehroon Khan, “Alkaloids as Cyclooxygenase Inhibitors in Anticancer Drug Discovery”, Current Protein & Peptide Science, 2017, 19, 292-301 (DOI: 10.2174/1389203718666170106103031).

15). Muhammad Sharif, Khurram Shoaib, Shahzad Ahmed, Sebastian Reimann, Jamshed Iqbal, Muhammad Ali Hashmi, Khurshid Ayub, Nazym Yelibayeva, Meirambek Ospanov, Mirgul Zh. Turmukhanova, Zharylkasyn A. Abilov, Peter Langer, “Synthesis of functionalised fluorinated pyridine derivatives by site-selective Suzuki-Miyaura cross-coupling reactions of halogenated pyridines”, Zeitschrift für Naturforschung B, 2017, 72(04), 263-279. (DOI: 10.1515/znb-2016-0213).

16). Attiq Ur Rehman, Muhammad Ali Hashmi, Yildiz Tehseen, Afsar Khan, Saleha Suleman Khan, Jamshed Iqbal, Shagufta Perveen, Sehroon Khan, Umar Farooq, Viqar Uddin Ahmad, “Antidiabetic Flavonol Glycosides from Eryngium caeruleum”, Records of Natural Products, 2017, 11(2), 229-234

2018

17). Nasir Mahmood, Nasir Rasool, Hafiz Mansoor Ikram, Muhammad Ali Hashmi, Tariq Mahmood, Muhammad Zubair, Gulraiz Ahmad, Komal Rizwan, Tahir Rashid, Umer Rashid, “Synthesis of 3,4-Biaryl-2,5-Dichlorothiophene through Suzuki Cross-Coupling and Theoretical Exploration of Their Potential Applications as Nonlinear Optical Materials”, Symmetry, 2018, 10(12), 766 (DOI: 10.3390/sym10120766).

18). Yasir Arshad, Saima Khan, Muhammad Ali Hashmi, Khurshid Ayub, “Transition metal doping: a new and effective approach for remarkably high nonlinear optical response in aluminum nitride nanocages”, New Journal of Chemistry, 2018, 42, 6976-6989 (DOI: 10.1039/C7NJ04971D).

19). Muhammad Ali Hashmi, Matthias Lein, “Carbon Nano-Onions as Photo-Sensitizers: Stacking Induced Red-Shift”, Journal of Physical Chemistry C, 2018, 122, 2422-2431 (DOI: 10.1021/acs.jpcc.7b11421).

2019

20). Muhammad Yar, Muhammad Ali Hashmi, Khurshid Ayub, “Nitrogenated holey graphene (C2N) surface as highly selective electrochemical sensor for ammonia”, Journal of Molecular Liquids, 2019, 296, 111929-111941 (DOI: 10.1016/j.molliq.2019.111929).

21). Muhammad Ali Hashmi, Umar Farooq, Syeda Sidra Bibi, Sadia Naz, Hong-Guang Xu, Basim H. Asghar, Yahia Nasser Mabkhot, Abdulrhman Alsayari, Abdullatif Bin Muhsinah, Ayesha Khan, “A profound DFT Study to Unravel the Spectroscopic and Molecular Properties of Two Flavanols differing in α-pyrone ring Position”, Journal of the Chinese Chemical Society, 2019, 2019, 1-9 (DOI: 10.1002/jccs.201900334).

22). Hafiz Mansoor Ikram, Nasir Rasool, Muhammad Ali Hashmi, Muhammad Arfan Anjum, Kulsoom Ghulam Ali, Muhammad Zubair, Gulraiz Ahmad, Tariq Mahmood, “Density functional theory supported studies of structural and electronic properties of substituted-phenol derivatives synthesized by efficient O- or C-arylation via Chan-Lam or Suzuki cross-coupling reactions”, Turkish Journal of Chemistry, 2019, 43, 1306-1321 (DOI: 10.3906/kim-1901-41).

23). Joe Bracegirdle, Zaineb Sohail, Michael J. Fairhurst, Monica L. Gerth, Giuseppe C. Zuccarello, Muhammad Ali Hashmi, Robert A. Keyzers, “Costatone C – a New Halogenated Monoterpene from the New Zealand Red Alga Plocamium angustum”, Marine Drugs, 2019, 17(7), 418-429 (DOI: 10.3390/md17070418).

24). Saira Sajjad, Muhammad Ali Hashmi, Tariq Mahmood, Khurshid Ayub, “Density functional theory study of structural, electronic and CO adsorption properties of anionic Scn− (n = 2–13) clusters”, Computational and Theoretical Chemistry, 2019, 1163, 112511 (DOI: 10.1016/j.comptc.2019.112511).

25). Taitusi Taufa, Rose M. A. Gordon, Muhammad Ali Hashmi, Kainat Hira, John H. Miller, Matthias Lein, Jane Fromont, Peter T. Northcote, Robert A. Keyzers, “Pyrroloquinoline derivatives from a Tongan specimen of the marine sponge Strongylodesma tongaensis”, Tetrahedron Letters, 2019, 60(28), 1825-1829 (DOI: 10.1016/j.tetlet.2019.06.014).

26). Nadeem Sadiq Sheikh, Muhammad Ali Hashmi, Sajida Munsif, Mohammed A. Alkhalifah, Afsar Khan, Khurshid Ayub, “Synthesis, Dihydroazulene-Vinylheptafulvene Based Photoswitchable Lewis Pairs for Tunable H2 Activation”, International Journal of Hydrogen Energy, 2019, 44(29), 14780-14795 (DOI: 10.1016/j.ijhydene.2019.03.251).

27). Hira Israr, Nasir Rasool, Komal Rizwan, Muhammad Ali Hashmi, Tariq Mahmood, Umer Rashid, Mohd Zobir Hussein, Muhammad Nadeem Akhtar, “Synthesis and Reactivities of Triphenyl acetamide Analogs for Potential Nonlinear Optical Material Uses”, Symmetry, 2019, 11(5), 622 (DOI: 10.3390/sym11050622).

2020

28). 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”, New Journal of Chemistry, 2020, 44, 18646-18655 (DOI: 10.1039/D0NJ03752D).

29). Nasir Rasool, Hafiz Mansoor Ikram, Ammara Rashid, Nazia Afzal, Muhammad Ali Hashmi, Muhammad Naeem Khan, Ayesha Khan, Imran Imran, Hafiz Muhammad Abdur Rahman, Syed Adnan Ali Shah, “Design, synthesis and spasmolytic activity of thiophene-based derivatives via Suzuki cross-coupling reaction of 5-bromothiophene-2-carboxylic acid: their structural and computational studies”, Turkish Journal of Chemistry, 2020, 44, 1410-1422 (DOI: 10.3906/kim-1911-51).

30). Mujahad Abbas, Komal Rizwan, Nasir Rasool, Muhammad Ali Hashmi, Gulraiz Ahmad, Umar Rashid, Syed Adnan Ali Shah, “Palladium (0) Catalyzed Synthesis of Thiophene Based 1,3,4-oxadiazoles Their Reactivities and Potential Nonlinear Optical Properties”, Chiang Mai Journal of Science, 2020, 47(6), 1255-1264 (Web Link).

31). Ayesha Malik, Nasir Rasool, Iram Kanwal, Muhammad Ali Hashmi, Ameer Fawad Zahoor, Gulraiz Ahmad, Ataf Ali Altaf, Syed Adnan Ali Shah, Sadia Sultan, Zailul Amiruddin Zakaria, “Suzuki-Miyaura Reactions of (4-bromophenyl)-4,6- dichloropyrimidine through commercially available Palladium Catalyst: Synthesis, Optimization and their Structural Aspects Identification through Computational Studies”, Processes, 2020, 8(11), 1342-1353 (DOI: 10.3390/pr8111342).

32). Saira Sajjad, Muhammad Ali Hashmi, Tariq Mahmood, Khurshid Ayub, “Permeation of second row neutral elements through Al12P12 and B12P12 nanocages; a first-principles study”, Journal of Molecular Graphics & Modelling, 2020, 101, 107748-107757 (DOI: 10.1016/j.jmgm.2020.107748).

33). Muhammad Yar, Muhammad Ali Hashmi, Khurshid Ayub, “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, 31997-32010 (DOI: 10.1039/D0RA04930A). (I.F. 3.9)

34). Yasir Altaf, Muhammad Yar, Muhammad Ali Hashmi*, “Main-group metal cyclophane complexes with high coordination numbers”, RSC Advances, 2020, 10, 30796-30805 (DOI: 10.1039/d0ra05303a).

35). Hafiz Muhammad Imran, NasirRasool, Iram Kanwal, Muhammad Ali Hashmi, Ataf Ali Altaf, Gulraiz Ahmed, Ayesha Malik, Sami Kausar, Salah Ud-Din Khan, Ashfaq Ahmad, Syed Adnan Ali Shah, “Synthesis of halogenated [1,1′-biphenyl]-4-yl benzoate and [1,1′:3′,1″- terphenyl]-4′-yl benzoate by palladium catalyzed cascade C–C coupling and structural analysis through computational approach”, Journal of Molecular Structure, 2020, 1222, 128839-128848 (DOI: 10.1016/j.molstruc.2020.128839).

36). Muhammad Yar, Muhammad Ali Hashmi, Ayesha Khan, Khurshid Ayub, “Carbon nitride 2-D surface as highly selective electrochemical sensor for V- series nerve agent”, Journal of Molecular Liquids, 2020, 311, 113357-113367 (DOI: j.molliq.2020.113357).

37). Sajida Munsif, Naveen Kosar, Muhammad Ali Hashmi, Tariq Mahmood, Mazhar Amjad Gilani, Khurshid Ayub, “Synergic effect of pore size engineering and applied electric field on the controlled permeation of alkali metal atoms and ions across pristine and defected h-BN sheet”, New Journal of Chemistry, 2020, 44, 7891-7901 (DOI: 10.1039/c9nj03962g).

38). Arsalan Ahmed, Muhammad Ali Hashmi, Khurshid Ayub, “Permeation Selectivity of Alkali Metal Ions Through Crown Ether Based Ion Channels”, Journal of Molecular Liquids, 2020, 302, 112577-112585 (DOI: j.molliq.2020.112577).

2021

39). Yasir Altaf, Sana Ullah, Farhan A. Khan, Aneela Maalik, Syeda Laila Rubab, Muhammad Ali Hashmi*, “Finding new precursors for light harvesting materials: A computational study of the fluorescence potential of benzanthrone dyes”, ACS Omega, 2021, 6, 32334-32341. (DOI: 10.1021/acsomega.1c05849).

40). Gulraiz Ahmad, Nasir Rasool, Adeel Mubarik, Ameer Fawad Zahoor, Muhammad Ali Hashmi, Muhammad Zubair, Muhammad Bilal, Mohamed Hussien, Muhammad Saeed Akhtar, Sajjad Haider, “Facile Synthesis of 5-aryl-N-(pyrazin-2-yl)thiophene-2-carboxamides via Suzuki cross-coupling reactions, their electronic and nonlinear optical properties through DFT calculations”, Molecules, 2021, 26, 7309. (DOI: 10.3390/molecules26237309).

41). Komal Rizwan, Nasir Rasool, Muhammad Ali Hashmi, Sadia Noreen, Muhammad Zubair, Mehwish Arshad, Syed Adnan Ali Shah, “Palladium(0) catalyzed synthesis of (E)-4-bromo-N-((3-bromothiophen-2-yl)methylene)-2-methylaniline derivatives via Suzuki cross-coupling reaction: An Exploration of their Non-Linear optical properties, reactivity and structural features”, Molecules, 2021, 26(18), 5605 (DOI: 10.3390/molecules26185605).

42). 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”, Molecular Catalysis, 2021, 509, 111630-111638 (DOI: 10.1016/j.mcat.2021.111630).

43). Zulqarnain Chaughtai, Muhammad Ali Hashmi, Muhammad Yar, Khurshid Ayub, “Electronic structure of polypyrrole composited with low percent of graphene nanofiller”, Physical Chemistry Chemical Physics, 2021, 23, 8557-8570 (DOI: 10.1039/D0CP03258A).

44). Muhammad Waqas Ishaq, Raziq Nawaz, Lianwei Li, Abdul Jalil, Muhammad Ali Hashmi, Tao Zheng, “Ligand Exchange Reaction in [Co4O4]-Cobalt Cubane: a Versatile Strategy Towards the Preparation of Cobalt Cubane-based Functional Small Molecules and Polymeric Materials”, Journal of Molecular Structure, 2021, 1235, 130216 (DOI: 10.1016/j.molstruc.2021.130216).

45). Adeel Mubarik, Nasir Rasool, Muhammad Ali Hashmi, Asim Mansha, Muhammad Zubair, Mohammed R. Shaik, Mohammed A.F. Sharaf, Emad Mahrous Awwad, Abdelatty Abdelgawad, “Computational Study of Structural, Molecular Orbitals, Optical and Thermodynamic Parameters of Thiophene Sulfonamide Derivatives”, Crystals, 2021, 11(2), 211 (DOI: 10.3390/cryst11020211).

46). Faizan Ullah, Sundus Irshad, Saima Khan, Muhammad Ali Hashmi, Ralf Ludwig, Tariq Mahmood, Khurshid Ayub, “Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study”, Journal of Physics and Chemistry of Solids, 2021, 151, 109914 (DOI: 10.1016/j.jpcs.2020.109914).

2022

47). 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”, Electronic Materials Letters, 2022, 19, 38-54 (DOI: 10.1007/s13391-022-00378-0).

48). Mohammad Assad, Zahida Perveen, Saira Farman, Beenish Khurshid, Muhammad Ali Hashmi, Khalid Mohammed Khan, Akif Khurshid, “In Vitro Screening and MD Simulations of Thiourea Derivatives against SARS-CoV-2 in Association with Multidrug Resistance ABCB1 Transporter”, ACS Omega, 2022, 7(51), 47671-47679. (DOI: 10.1021/acsomega.2c04671).

49). Amna Ayub, Sehrish Gul, Riffat Ayub, Zeeshana Bibi, Muhammad Ali Hashmi, Ahmed Lakhani, A. Dahshan, Khurshid Ayub, Javed Iqbal, “Porphyrin based Channel for Separation of Proton Isotope: A Density Functional Theory Study”, Journal of Physics and Chemistry of Solids, 2022, 171, 111032-111038 (DOI: 10.1016/j.jpcs.2022.111032).

50). 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”, Journal of Molecular Liquids, 2022, 366, 120144-120155 (DOI: j.molliq.2022.120144).

51). Ali Raza Shah, Nasir Rasool, Muhammad Bilal, Adeel Mubarik, Muhammad Ali Hashmi, Muhammad Nadeem Akhtar, Muhammad Imran, Gulraiz Ahmad, Ayesha Siddiqa, Syed Adnan Ali Shah, “Efficient Synthesis of 4-Bromo-N-(1-phenylethyl)benzamide, Arylation by Pd(0) Catalyst, Characterization and DFT Study”, ChemistrySelect, 2022, 7(29), e202200861 (DOI: 10.1002/slct.202200861).

52). Adeel Mubarik, Sajad Mehmood, Nasir Rasool, Muhammad Ali Hashmi, Muhammad Ammar, Sadaf Mutahir, Kulsoom Ghulam Ali, Muhammad Bilal, Muhammad Nadeem Akhtar, “Computational Study of Benzothiazole Derivatives for Conformational, Thermodynamic and Spectroscopic Features and Their Potential to Act as Antibacterials”, Crystals, 2022, 12(7), 912 (DOI: 10.3390/cryst12070912).

53). 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”, Microporous and Mesoporous Materials, 2022, 339, 111995. (DOI: 10.1016/j.micromeso.2022.111995).

54). Adil Khushal, Amara Mumtaz, Wamda Ahmed Shadoul, Syeda Huda Mehdi Zaidi, Hummera Rafique, Abida Munir, Aneela Maalik, Syed Jawad Ali Shah, Ayesha Baig, Wajiha Khawaja, Mariya al-Rashida, Muhammad Ali Hashmi, Jamshed Iqbal, “Synthesis, Carbonic Anhydrase II/IX/XII Inhibition, DFT, and Molecular Docking Studies of Hydrazide-Sulfonamide Hybrids of 4-Methylsalicyl- and Acyl-Substituted Hydrazide”, BioMed Research International, 2022, 2022, 1-16. (DOI: 10.1155/2022/5293349).

55). Sehrish Sarfaraz, Muhammad Yar, Muhammad Ans, Mazhar Amjad Gilani, Ralf Ludwig, Muhammad Ali Hashmi, Masroor Hussain, Shabbir Muhammad, Khurshid Ayub, “Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor”, RSC Advances, 2022, 12, 3909. (DOI: 10.1039/d1ra08738j).

56). Iram Gul, Muhammad Yar, Arsalan Ahmed, Muhammad Ali Hashmi, Khurshid Ayub, “Permeability of Boron and Nitrogen Doped Graphene Nanoflakes for Protium/Deuterium Ions”, RSC Advances, 2022, 12, 3883-3891. (DOI: 10.1039/D1RA09398C).

57). Iram Kanwal, Nasir Rasool, Syeda Huda Mehdi Zaidi, Zainul Amiruddin Ahmad, Muhammad Bilal, Muhammad Ali Hashmi, Adeel Mubarik, Gulraiz Ahmad, Syed Adnan Ali Shah, “Synthesis of functionalized thiophene based pyrazole amides via various catalytic approaches: Structural features through Computational applications and Non-linear optical properties”, Molecules, 2022, 27(2), 360. (DOI: 10.3390/molecules27020360).

2023

58). Amna Ayub, Muhammad Ali Hashmi*, Haq Nawaz Bhatti, Yasir Jamil, Javed Iqbal, “Effect of Binding Pockets on the Kinetics and Thermodynamics of Diels-Alder Reaction in Cucurbit-Uril Family”, Journal of Molecular Structure, 2023, 1296, 136833 (DOI: 10.1016/j.molstruc.2023.136833).

59). Qurat Ul Ain, Muhammad Ali Hashmi*, Amna Ayub, Ahmed Lakhani; Khurshid Ayub, “Theoretical Investigation of the CO oxidation mechanism over Mn-Corrole as a Single Atom Catalyst”, Materials Science in Semiconductor Processing, 2024, 169, 107905 (DOI: 10.1016/j.mssp.2023.107905).

60). Jahan Zaib Arshad, Sana Tabassum, Muhammad Shaheer Kiani, Sundas Arshad, Muhammad Ali Hashmi, Imran Majeed, Hassan Ali, Syed Shoaib Ahmad Shah, “Anticancer Properties of Ru and Os Half-Sandwich Complexes of N,S Bidentate Schiff Base Ligands Derived from Phenylthiocarbamide”, Chemistry an Asian Journal, 2023, 18(23), e202300804 (DOI: 10.1002/asia.202300804).

61). Saeed Anwar, Wajid Rehman, Rafaqat Hussain, Shoaib Khan, Mohammed M. Alanazi, Nawaf A. Alsaif, Yousaf Khan, Shahid Iqbal, Adeela Naz, Muhammad Ali Hashmi, “Investigation of Novel Benzoxazole-Oxadiazole Derivatives as Effective Anti-Alzheimer’s Agents: In Vitro and In Silico Approaches”, Pharmaceuticals, 2023, 16(7), 909 (DOI: 10.3390/ph16070909).

62). Maria Asghar, Ahmed Lakhani, Misbah Asif, Nadeem S. Sheikh, Muhammad Ali Hashmi, Ralf Ludwig, Hassan H. Hammud, Khurshid Ayub, “Chiral Recognition of Amino acids using CC2 Porous Organic Cage”, Journal of Physical Chemistry A, 2023, 127(19), 4245-4258 (DOI: 10.1021/acs.jpca.2c08859).

63). Muhammad Hamid Butt, Qurat Ul Ain, Ahmed Lakhani; Mirza Arfan Yawer, Muhammad Ali Hashmi*, “Carboxyl substituted Bambus[6]uril as a Novel Macrocyclic Receptor for Cyanide Anion: A DFT Study”, Computational and Theoretical Chemistry, 2023, 1222, 114081 (DOI: j.comptc.2023.114081).

64). Misbah Naeem, Saleha Asghar, Umar Farooq, Ahmed Lakhani, Yasir Altaf, Muhammad Ali Hashmi*, “Determination of Absolute Configuration of Ballonigrin Lactone A Using Density Functional Theory Calculations”, ACS Omega, 2023, 8(2), 1923-1928. (DOI: 10.1021/acsomega.2c03858).

65). Sonia Iqbal, Khursheed Ahmed, Khurshid Ayub, Muhammad Hamid Butt, Ahmad Nauman Shah Saqib, Ahmed Lakhani, Ch. Muhammad Fahim Ayaz, Muhammad Ali Hashmi*, “Transition Metals Incorporated on Phosphorene Sheet as Cost-Effective Single Atom Catalysts for Hydrogen Evolution Reaction: A DFT Study”, Computational and Theoretical Chemistry, 2023, 1220, 113998-114003 (DOI: 10.1016/j.comptc.2022.113998).

2024

66). Nabeela, Muhammad Ali Hashmi*, Ahmad Nauman Shah Saqib, Aqsa Kamran, Ahmed Lakhani, “Detection of nitro-aromatics using C5N2 as an electrochemical sensor: a DFT approach”, RSC Advances, 2024, 14, 30116-30126 (DOI: 10.1039/D4RA05600K).

67). Ayesha Zafar, Yasir Altaf, Aiman Zafar, Muhammad Ali Hashmi, Fahim Ahmed, Syeda Laila Rubab, “Unveiling the Effects of Thallium and Bismuth p-n Doping on Germanium-Based Clusters (n5 to n12) for Applications in Semiconductor Materials”, Materials Science in Semiconductor Processing, 2024, 184, 108818 (DOI: 10.1016/j.mssp.2024.108818).

68). Fatima Yaseen, Muhammad Ali Hashmi*, Qurat Ul Ain, Ahmed Lakhani, Khurshid Ayub, “The First Row Transition Metal-Corrole Complexes as a Single Atom Catalyst for Electrochemical Hydrogen Evolution Reaction: A DFT Insight”, International Journal of Hydrogen Energy, 2024, 57, 1389-1397 (DOI: 10.1016/j.ijhydene.2024.01.135).

69). Zubi Sadiq, Ambreen Ghani, Muhammad A. Hashmi, A. Dahshan, Shahnaz, Samiah H. Al-Mijalli, Munawar Iqbal, Erum Akbar Hussain, “Green synthesis of novel spiropyrazoline-indolinones in neutral deep eutectic solvents and DFT studies”, Heliyon, 2024, 10, e23814 (DOI: 10.1016/j.heliyon.2023.e23814).

2025

70). Irum Fatima, Muhammad Ajmal, Atif Naseem, Abid Ali, Fatima Javed, Muhammad Ali Hashmi, Khalid Mahmood, Muhammad Ahmad, Faheem Ullah, Zaheer Ahmad, “Fabrication of Efficient and Easily Recyclable Silver Nanoparticles‐Anionic Polymer Hydrogel Composite Catalyst for Rapid Degradation of Water Pollutants”, Journal of Applied Polymer Science, 2025, 142, e56841 (DOI: 10.1002/app.56841).

71). Syeda Huda Mehdi Zaidi, Muhammad Ajmal, Muhammad Ali Hashmi*, Ahmed Lakhani, “Targeted Drug Delivery of Anticancer Agents Using C5N2 Substrate: Insights from Density Functional Theory”, Chemistry, 2025, 7(3), 98 (DOI: 10.3390/chemistry7030098).

72). Qurat Ul Ain, Guillermo D. Ibarrola Recalde, David Harnish, Edward Draper, Muhammad Ali Hashmi*, Ahmed Lakhani, “Integrating WebMO in General Chemistry: Illustrating Molecular Properties with Simple Molecules through Computational Chemistry”, The Chemical Educator, 2025, 30, 78-84

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