Fouzia Malik

Fouzia Malik

Associate Professor


Dr. Fouzia Malik and her group works on theory and computation of materials in terms of their electronic structure and chemical bonding. Their work in nanostructured materials takes advantage of strong collaborations with international and national research groups. Research in the area of materials is also quite varied and spans the field from 0D nanotubes to 2D nanomaterials involving control of surfaces and interfaces.  At RCMS, Computational nanomaterials research in computational chemistry can lead to practical applications such as:

  • Gas capturing
  • Optoelectronic devices
  • Chemical Sensors
  • Water purification membranes


Journal: 42

Conference: 3

Research Areas

  • Adsorption and dissociation of H2O on the surface of N-functionalized Carbon Nanotubes
  • Amputation of azo-dye from wastewater by adsorption on the surface of Graphene-oxide Nano sheets – Experimental and Computational approaches
  • Benchmark studies on Carbon nanotube conjugates with Graphene composites
  • Combined Quantum/Classical Simulations of the Mechanism of Enzymes in Oxidative Pentose Phosphate Pathway
  • Electrochemical, spectroscopic and computational investigations of Drug-DNA complexes in the absence and presence of antioxidants..
  • Interaction studies of anticancer drugs with DNA and enzymes involves in DNA replication using molecular and cellular level methods.
  • Experimental and theoretical studies of Nanomaterials.

Recent Publications.

  1. Abiodun A. Ajibola *, Fouzia Perveen, Kalsoom Jan et al, A Five-Coordinate Copper(II) Complex Constructed from Sterically Hindered 4-Chlorobenzoate and Benzimidazole: Synthesis, Crystal Structure, Hirschfeld Surface Analysis, DFT, Docking Studies and Antibacterial Activity, Crystals 2020, 10, 991; doi:10.3390/cryst10110991.
  2. Bushra Nosheen, Fouzia Perveen* et al, Charge transfer and opto-electronic properties of some newly designed polycatenar discotic liquid crystal derivatives: a DFT study., Journal of Molecular Modeling (2020) 26:291.
  1. Shahid Iqbal Farooqi, Fouzia Perveen et al, Structure and surface analysis of ibuprofen-organotin conjugate: Potential anti-cancer drug candidacy of the compound is proven by in-vitro DNA binding and cytotoxicity studies., Polyhedron 192 (2020) 114845.
  2. Ehsan Ullah Mughal *, Fouzia Perveen, “Exploring 3-Benzyloxyflavones as new lead cholinesterase inhibitors: synthesis, structure–activity relationship and molecular modelling simulations, Journal of Biomolecular Structure and Dynamics, DOI: 10.1080/07391102.2020.1803136, 2020, (I.F = 4.98)
  3.  Nasima Arshad, Mamoona Rafiq, Rabail Ujan, Fouzia Perveen, Synthesis, X-ray crystal structure elucidation and Hirshfeld surface analysis of N-((4-(1H-benzo[d] imidazole-2-yl)phenyl)carbamothioyl)benzamide: investigations for elastase inhibition, antioxidant and DNA binding potentials for biological applications, RSC Adv., 2020, 10, 20837. (F = 3.04)
  4. Jameela Fatheema, Tauseef Shahid, Fouzia Malik, “A comprehensive investigation of MoO3 based resistive random access memory” : RSC Adv., 2020, 10, 19337. (I.F = 3.04)
  5. Samina Qamar, Zareen Akhtar, Fouzia Perveen, pH-sensitive 4,(4-Nitrophenoxy)benzeneamine) derived azo dye: X-ray crystallographic, DFT and electrochemical studies, Journal of Molecular Structure 1220 (2020) 128667 (I.F=2.01).
  6. Shahid Iqbal Farooqi, Nasima Arshad, , Fouzia Perveen, “New aryl Schiff bases of thiadiazole derivative of ibuprofen as DNA binders and potential anticancer drug candidates” JOURNAL OF BIOMOLECULAR STRUCTURE AND DYNAMICS (I.F = 4.98)
  7. Muhammad Sirajuddin, Fouzia Perveen, “Exploration of biological potency of carboxylic acid derivatives: Designing, synthesis, characterizations and molecular docking study” Journal of Molecular Structure 1207 (2020) 127809(I.F=2.01).
  8. Mumtaz Hussain, Nasima Arshd*, Fouzia Perveen, Synthesis, structure elucidation and surface analysis of a new single crystal N-((2-(benzo [4,5]imidazo [1,2-c]quinazolin-6-yl)phenyl) carbamothioyl)heptanamide: Theoretical and experimental DNA binding studies, Journal of Molecular Structure 1205 (2020) 127496, (I.F=2.01).
  9. Muhammad Zubair, Muhammad Sirajudin, Fouzia Perveen, et al “Synthesis, structural peculiarities, theoretical study and biological evaluation of newly designed O-Vanillin based azomethines” Journal of Molecular Structure 1205 (2020) 127574, (I.F=2.01).


      1.  QM exploration of hydrogen production from water splitting, Application No. 436/2019,


International collaborations

  1. Department of Chemistry, Lancaster University, UK
  2. Department of Chemistry, South Africa
  3. Ferdowsi University Iran.
  4. CCSol – Computational Chemistry Solutions, Memmendorf, Germany
  5. Schenzhen University, China
  6. Department of Physics, Alfaisal University, Riyadh.

National Collaborations

  1. QAU Islamabad, Pakistan
  2. Allama Iqbal Open University, Islamabad,Pakistan
  3. University of Gujrat, Gujrat, Pakistan
  4. University of Kohat, Kohat, Pakistan
  5. SNS, NUST, Islamabad, Pakistan
  6. SCME, NUST, Islamabad, Pakistan
  7. Abdul Wali Khan University, Mardan, Pakistan

Recent Alumni:

  • Salman Uz Zaman,
    • Thesis title “: Effect of Poly lactic acid (PLA) functionalization on morphological, electronic and mechanical properties of carbon nanotubes”.
  • Aiesha Sultan
    • Thesis title: Modeling single and double walled graphene
  • Aqsa Aleem,
    • Thesis title “: Adsorption and dissociation of H2O on the surface of N-functionalized Carbon Nanotubes”.
  • Haris Bin Tanveer,
    • Thesis title “: Removal of azo-dye from wastewater by adsorption on the surface of Graphene-oxide Nano sheets – Experimental and Computational approaches”.
  • Jahanzaib Nosherwan,
    • Thesis title “Computational modeling of Carbon capture by Carbon capturing compounds”
  • Bushra Nosheen,
    • Thesis title “Enhancing optoelectronic Properties of Liquid crystals-from quantum mechanics to soft materials


1 project with PKR 0.5 M

Current Students:

  • 01 PhD
  • 09 MS