All Stories

  1. Poly-L-histidine functionalized boron nitride nanosheets as pH-responsive nanocarriers for temozolomide delivery: A combined DFT and MD study

    Article • Surfaces and Interfaces, August 2026, Elsevier

    Mr. Muhammad Ali Hashmi

  2. From Dimers to Tetramers in Copper(I) Triazene Complexes: Structural Insights and Catalytic Implications

    Article • November 2025, American Chemical Society (ACS)

    Dr Muhammad Hanif, Mr. Muhammad Ali Hashmi

  3. Cu@Phosphorene as a Promising Catalyst for CO2 to Formic Acid Conversion: A Mechanistic DFT Approach

    Article • Reactions, August 2025, MDPI AG

    Mr. Muhammad Ali Hashmi

  4. Targeted Drug Delivery of Anticancer Agents Using C5N2 Substrate: Insights from Density Functional Theory

    Article • Chemistry, June 2025, MDPI AG

    Mr. Muhammad Ali Hashmi

  5. Fabrication of Efficient and Easily Recyclable Silver Nanoparticles‐Anionic Polymer Hydrogel Composite Catalyst for Rapid Degradation of Water Pollutants

    Article • Journal of Applied Polymer Science, February 2025, Wiley

    Mr. Muhammad Ali Hashmi

  6. Unveiling the effects of thallium and bismuth p-n doping on germanium-based clusters (n5 to n12) for applications in semiconductor materials

    Article • Materials Science in Semiconductor Processing, December 2024, Elsevier

    Mr. Muhammad Ali Hashmi

  7. Advancements in CNT-based materials for optimized pharmaceutical removal via adsorption and photocatalysis

    Article • Reviews in Inorganic Chemistry, September 2024, De Gruyter

    Mr. Muhammad Ali Hashmi

  8. The first row transition metal-corrole complexes as a single atom catalyst for electrochemical hydrogen evolution reaction: A DFT insight

    Article • International Journal of Hydrogen Energy, February 2024, Elsevier

    Mr. Muhammad Ali Hashmi

  9. Theoretical investigation of the CO oxidation mechanism over Mn-corrole as a Single Atom Catalyst

    Article • Materials Science in Semiconductor Processing, January 2024, Elsevier

    Mr. Muhammad Ali Hashmi

  10. Detection of nitro-aromatics using C 5 N 2 as an electrochemical sensor: a DFT approach

    Article • RSC Advances, January 2024, Royal Society of Chemistry

    Mr. Muhammad Ali Hashmi

  11. Effect of binding pockets on the kinetics and thermodynamics of Diels-alder reaction in cucurbit-Uril family

    Article • Journal of Molecular Structure, January 2024, Elsevier

    Mr. Muhammad Ali Hashmi

  12. Green synthesis of novel spiropyrazoline-indolinones in neutral deep eutectic solvents and DFT studies

    Article • Heliyon, January 2024, Elsevier

    Mr. Muhammad Ali Hashmi

  13. Anticancer Properties of Ru and Os Half‐Sandwich Complexes of N,S Bidentate Schiff Base Ligands Derived from Phenylthiocarbamide

    Article • Chemistry - An Asian Journal, November 2023, Wiley

    Mr. Muhammad Ali Hashmi

  14. Investigation of Novel Benzoxazole-Oxadiazole Derivatives as Effective Anti-Alzheimer’s Agents: In Vitro and In Silico Approaches

    Article • Pharmaceuticals, June 2023, MDPI AG

    Mr. Muhammad Ali Hashmi

  15. Chiral Recognition of Amino Acids Using CC2 Porous Organic Cages

    Article • The Journal of Physical Chemistry A, May 2023, American Chemical Society (ACS)

    Mr. Muhammad Ali Hashmi

  16. Carboxyl substituted Bambus[6]uril as a novel macrocyclic receptor for cyanide anion: A DFT study

    Article • Computational and Theoretical Chemistry, April 2023, Elsevier

    Mr. Muhammad Ali Hashmi

  17. Transition metals incorporated on phosphorene sheet as cost-effective single atom catalysts for hydrogen evolution reaction: A DFT study

    Article • Computational and Theoretical Chemistry, February 2023, Elsevier

    Mr. Muhammad Ali Hashmi

  18. Determination of the Absolute Configuration of Ballonigrin Lactone A Using Density Functional Theory Calculations

    Article • ACS Omega, January 2023, American Chemical Society (ACS)

    Mr. Muhammad Ali Hashmi

  19. In Vitro Screening and MD Simulations of Thiourea Derivatives against SARS-CoV-2 in Association with Multidrug Resistance ABCB1 Transporter

    Article • ACS Omega, December 2022, American Chemical Society (ACS)

    Mr. Muhammad Ali Hashmi

  20. Porphyrin based channel for separation of proton isotope: A density functional theory study

    Article • Journal of Physics and Chemistry of Solids, December 2022, Elsevier

    Mr. Muhammad Ali Hashmi

  21. Structure and electronic characterization of pristine and functionalized single wall carbon nanotube interacting with sulfide ion: A density functional theory approach

    Article • Journal of Molecular Liquids, November 2022, Elsevier

    Mr. Muhammad Ali Hashmi

  22. Toward High-Performance Quinoxaline Based Non-fullerene Small Molecule Acceptors for Organic Solar Cells

    Article • Electronic Materials Letters, October 2022, Springer Science + Business Media

    Mr. Muhammad Ali Hashmi

  23. Hetero-porphyrin based channel for separation of proton isotope: A density functional theory study

    Article • Microporous and Mesoporous Materials, July 2022, Elsevier

    Mr. Muhammad Ali Hashmi

  24. Synthesis of Functionalized Thiophene Based Pyrazole Amides via Various Catalytic Approaches: Structural Features through Computational Applications and Nonlinear Optical Properties

    Article • Molecules, January 2022, MDPI AG

    Mr. Muhammad Ali Hashmi

  25. Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor

    Article • RSC Advances, January 2022, Royal Society of Chemistry

    Mr. Muhammad Ali Hashmi

  26. Permeability of boron- and nitrogen-doped graphene nanoflakes for protium/deuterium ions

    Article • RSC Advances, January 2022, Royal Society of Chemistry

    Mr. Muhammad Ali Hashmi

  27. Synthesis, Carbonic Anhydrase II/IX/XII Inhibition, DFT, and Molecular Docking Studies of Hydrazide‐Sulfonamide Hybrids of 4‐Methylsalicyl‐ and Acyl‐Substituted Hydrazide

    Article • BioMed Research International, January 2022, Wiley

    Mr. Muhammad Ali Hashmi

  28. 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

    Article • Molecules, December 2021, MDPI AG

    Mr. Muhammad Ali Hashmi

  29. Finding New Precursors for Light Harvesting Materials: A Computational Study of the Fluorescence Potential of Benzanthrone Dyes

    Article • ACS Omega, November 2021, American Chemical Society (ACS)

    Mr. Muhammad Ali Hashmi

  30. 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

    Article • Molecules, September 2021, MDPI AG

    Mr. Muhammad Ali Hashmi

  31. Ligand Exchange Reaction in [Co4O4]-Cobalt Cubane: A Versatile Strategy Towards the Preparation of Cobalt Cubane-based Functional Small Molecules and Polymeric Materials

    Article • Journal of Molecular Structure, July 2021, Elsevier

    Mr. Muhammad Ali Hashmi

  32. Cu-doped phosphorene as highly efficient single atom catalyst for CO oxidation: A DFT study

    Article • Molecular Catalysis, June 2021, Elsevier

    Mr. Muhammad Ali Hashmi

  33. Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study

    Article • Journal of Physics and Chemistry of Solids, April 2021, Elsevier

    Mr. Muhammad Ali Hashmi

  34. Electronic structure of polypyrrole composited with a low percentage of graphene nanofiller

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Mr. Muhammad Ali Hashmi

  35. Permeation of second row neutral elements through Al12P12 and B12P12 nanocages; a first-principles study

    Article • Journal of Molecular Graphics and Modelling, December 2020, Elsevier

    Mr. Muhammad Ali Hashmi

  36. 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

    Article • Journal of Molecular Structure, December 2020, Elsevier

    Mr. Muhammad Ali Hashmi

  37. 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

    Article • TURKISH JOURNAL OF CHEMISTRY, October 2020, The Scientific and Technological Research Council of Turkey (TUBITAK-ULAKBIM) - DIGITAL COMMONS JOURNALS

    Mr. Muhammad Ali Hashmi

  38. Suzuki–Miyaura Reactions of (4-bromophenyl)-4,6-dichloropyrimidine through Commercially Available Palladium Catalyst: Synthesis, Optimization and Their Structural Aspects Identification through Computational Studies

    Article • Processes, October 2020, MDPI AG

    Mr. Muhammad Ali Hashmi

  39. Carbon nitride 2-D surface as a highly selective electrochemical sensor for V-series nerve agents

    Article • Journal of Molecular Liquids, August 2020, Elsevier

    Mr. Muhammad Ali Hashmi

  40. Costatone C—A new halogenated monoterpene from the New Zealand red alga plocamium angustum

    Article • June 2020, Victoria University of Wellington Library

    Mr. Muhammad Ali Hashmi

  41. Permeation selectivity of alkali metal ions through crown ether based ion channels

    Article • Journal of Molecular Liquids, March 2020, Elsevier

    Mr. Muhammad Ali Hashmi

  42. Main-group metal cyclophane complexes with high coordination numbers

    Article • RSC Advances, January 2020, Royal Society of Chemistry

    Mr. Muhammad Ali Hashmi

  43. Selective detection and removal of picric acid by C 2 N surface from a mixture of nitro-explosives

    Article • New Journal of Chemistry, January 2020, Royal Society of Chemistry

    Mr. Muhammad Ali Hashmi

  44. 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

    Article • New Journal of Chemistry, January 2020, Royal Society of Chemistry

    Mr. Muhammad Ali Hashmi

  45. The C 2 N surface as a highly selective sensor for the detection of nitrogen iodide from a mixture of NX 3 (X = Cl, Br, I) explosives

    Article • RSC Advances, January 2020, Royal Society of Chemistry

    Mr. Muhammad Ali Hashmi

  46. Nitrogenated holey graphene (C2N) surface as highly selective electrochemical sensor for ammonia

    Article • Journal of Molecular Liquids, December 2019, Elsevier

    Mr. Muhammad Ali Hashmi

  47. A profound density functional theory study to unravel the spectroscopic and molecular properties of two Flavanols differing in α‐pyrone ring position

    Article • Journal of the Chinese Chemical Society, November 2019, Wiley

    Mr. Muhammad Ali Hashmi

  48. Density functional theory-supported studies of structural and electronicproperties of substituted-phenol derivatives synthesized by efficient O- orC-arylation via Chan–Lam or Suzuki cross-coupling reactions

    Article • TURKISH JOURNAL OF CHEMISTRY, October 2019, The Scientific and Technological Research Council of Turkey (TUBITAK-ULAKBIM) - DIGITAL COMMONS JOURNALS

    Mr. Muhammad Ali Hashmi

  49. Density functional theory study of structural, electronic and CO adsorption properties of anionic Scn− (n = 2–13) clusters

    Article • Computational and Theoretical Chemistry, September 2019, Elsevier

    Mr. Muhammad Ali Hashmi

  50. Costatone C—A New Halogenated Monoterpene from the New Zealand Red Alga Plocamium angustum

    Article • Marine Drugs, July 2019, MDPI AG

    Mr. Muhammad Ali Hashmi

  51. Pyrroloquinoline derivatives from a Tongan specimen of the marine sponge Strongylodesma tongaensis

    Article • Tetrahedron Letters, July 2019, Elsevier

    Mr. Muhammad Ali Hashmi

  52. Dihydroazulene-vinylheptafulvene based photoswitchable lewis pairs for tunable H2 activation

    Article • International Journal of Hydrogen Energy, June 2019, Elsevier

    Mr. Muhammad Ali Hashmi

  53. Synthesis and Reactivities of Triphenyl Acetamide Analogs for Potential Nonlinear Optical Material Uses

    Article • Symmetry, May 2019, MDPI AG

    Mr. Muhammad Ali Hashmi

  54. Synthesis of 3,4-Biaryl-2,5-Dichlorothiophene through Suzuki Cross-Coupling and Theoretical Exploration of Their Potential Applications as Nonlinear Optical Materials

    Article • Symmetry, December 2018, MDPI AG

    Mr. Muhammad Ali Hashmi

  55. Carbon Nano-onions as Photosensitizers: Stacking-Induced Red-Shift

    Article • The Journal of Physical Chemistry C, January 2018, American Chemical Society (ACS)

    Dr Matthias Lein, Mr. Muhammad Ali Hashmi

  56. Alkaloids as Cyclooxygenase Inhibitors in Anticancer Drug Discovery

    Article • Current Protein and Peptide Science, January 2018, Bentham Science Publishers

    Mr. Muhammad Ali Hashmi

  57. Transition metal doping: a new and effective approach for remarkably high nonlinear optical response in aluminum nitride nanocages

    Article • New Journal of Chemistry, January 2018, Royal Society of Chemistry

    Mr. Muhammad Ali Hashmi

  58. Synthesis of functionalised fluorinated pyridine derivatives by site-selective Suzuki-Miyaura cross-coupling reactions of halogenated pyridines

    Article • Zeitschrift für Naturforschung B, March 2017, De Gruyter

    Mr. Muhammad Ali Hashmi

  59. Theoretical mechanistic investigation of zinc(II) catalyzed oxidative amidation of benzyl alcohols with amines

    Article • Polyhedron, July 2016, Elsevier

    Mr. Muhammad Ali Hashmi

  60. Chaetomium endophytes: a repository of pharmacologically active metabolites

    Article • Acta Physiologiae Plantarum, May 2016, Springer Science + Business Media

    Mr. Muhammad Ali Hashmi

  61. Quantum mechanical investigation on acceleration of electrocyclic reactions through transition metal catalysis

    Article • Journal of Organometallic Chemistry, April 2016, Elsevier

    Mr. Muhammad Ali Hashmi

  62. Accurate prediction of the optical rotation and NMR properties for highly flexible chiral natural products

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Dr Matthias Lein, Mr. Muhammad Ali Hashmi

  63. Structure of Echivulgarine, a Pyrrolizidine Alkaloid Isolated from the Pollen of Echium vulgare

    Article • Journal of Agricultural and Food Chemistry, August 2015, American Chemical Society (ACS)

    Mr. Muhammad Ali Hashmi, Dr Matthias Lein

  64. A New Dimeric Secoiridoid Glycoside from the Leaves of Olea ferruginea Royle

    Article • Helvetica Chimica Acta, May 2015, Wiley

    Mr. Muhammad Ali Hashmi, Professor Dr Shagufta Perveen CChem, FRSC, MACS

  65. Traditional Uses, Phytochemistry, and Pharmacology ofOlea europaea(Olive)

    Article • Evidence-based Complementary and Alternative Medicine, January 2015, Hindawi Publishing Corporation

    Mr. Muhammad Ali Hashmi, Dr Muhammad Hanif, Professor Dr Shagufta Perveen CChem, FRSC, MACS

  66. A new rosane-type diterpenoid fromStachys parvifloraand its density functional theory studies

    Article • Natural Product Research, December 2014, Taylor & Francis

    Mr. Muhammad Ali Hashmi

  67. A new secoiridoid glycosidic lignan ester from the leaves ofOlea ferruginea

    Article • Magnetic Resonance in Chemistry, August 2014, Wiley

    Mr. Muhammad Ali Hashmi

  68. Spectroscopic and density functional theory studies of 5,7,3′,5′-tetrahydroxyflavanone from the leaves of Olea ferruginea

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, July 2014, Elsevier

    Mr. Muhammad Ali Hashmi

  69. Copper Complexes of Bioactive Ligands with Superoxide Dismutase Activity

    Article • Mini-Reviews in Medicinal Chemistry, October 2013, Bentham Science Publishers

    Mr. Muhammad Ali Hashmi, Dr Muhammad Hanif