Department of Chemistry · CUI Lahore
Chemistry, computed before it’s made.
The Computational Chemistry Group uses density functional theory to design materials for sensing, drug delivery, catalysis, nonlinear optics and separation.
Sensing with nanographeneScience of the Total Environment, 2022
Prof. Dr. Mazhar Amjad GilaniGroup leader
About
Simulation that explains the lab.
We synthesise materials for gas separation and biological use, then use DFT to explain what we see.
Computational chemistry uses computer simulation to help solve chemical problems, and it now sits at the centre of chemistry and materials science.
One of our key areas is the theoretical design of high-performance nonlinear optical materials, by introducing excess electrons onto nanocages.
Group leader
Prof. Dr. Mazhar Amjad Gilani
Professor of Chemistry and Director, COMSATS University Islamabad, Sahiwal Campus.
200+publications
5k+citations
Research
What we work on
Each area is shown with the graphical abstract of a representative paper.
Sensing
Modelling how nanomaterials interact with target analytes, from toxic gases to biomarkers for early disease detection.
Key paper · Science of the Total Environment, 2022
Drug delivery
DFT gives the structure of nanocarriers and drugs and how they bind, so we can predict which delivery systems will work.
Key paper · Applied Surface Science, 2022
Single-atom catalysis
Isolated metal atoms in place of clusters, aiming for highly active and selective reactions such as oxygen evolution.
Key paper · Materials Science in Semiconductor Processing, 2023
Separation science
Ionic liquids and deep eutectic solvents in pervaporation membranes, a low-energy way to separate biofuels such as butanol.
Key paper · Chemosphere, 2022Funded projects
| Task-specific deep eutectic solvent pervaporation membranes for fuel-grade bioethanol | In progress | National Research Program for Universities · PKR 13.68 million · 2022–present · Co-PI |
| A computational guide to designing high-performance nonlinear optical materials | Completed | National Research Program for Universities · PKR 6.933 million · Oct 2019–Jun 2022 · PI |
| Novel N-heterocyclic carbenes and their silver(I) complexes as potential anticancer agents | Completed | National Research Program for Universities · PKR 4.4 million · Jun 2014–Jun 2016 · PI |
| Design and synthesis of polyphenol derivatives as potential anticancer agents | Completed | Higher Education Commission · PKR 0.438 million · 2015–2017 · Co-PI |
| Next-generation ionic-liquid membranes for CO2 capture | Completed | Higher Education Commission · PKR 0.5 million · Mar 2013–2014 · Co-PI |
| Microwave-assisted extraction, purification and characterisation of secondary metabolites from Syzygium cumini | Completed | COMSATS · PKR 0.2 million · 2011–2012 |
People
Our scholars
Four PhD and three MS scholars working on DFT, deep eutectic solvents and machine learning, alongside 34 alumni and our collaborators.
PhD
Muhammad Ejaz
Modelling disease biomarkers for early detection
PhD
Palwasha Khan
Deep eutectic solvents for bioethanol separation
PhD
Sadia Farooq
DES for extracting pharmaceutical micropollutants
PhD
Naila Sattar
DES for removing emerging contaminants from water
MS
Qurrat-ul-ain Fatima
Machine learning for antibacterial metal oxides
MS
Tahreem Zahid
Metal nanoparticles for detecting DNA damage
MS
Manahal Furqan
Deep eutectic solvents for metal-ion extraction
Alumni
PhD
Dr. Junaid Yaqoob
Assistant Professor of Chemistry, University of Okara
PhD
Dr. Rehana Bano
Senior Research Fellow, University of Miskolc, Hungary
Alumni
Hira Karim
PhD scholar (HEC Indigenous Fellowship), NUST, Islamabad
Alumni
Alina Waheed
PhD candidate
MS
Ruqiya Rasul
Intern, Abbott Laboratories
Alumni
Faiqa Khaliq
PhD student and research assistant, University of Oregon, USA
Alumni
Zulqarnain Haider
Clinical Documentation Specialist, HQ Analytics
Alumni
Muhammad Sohail
Lecturer, KIPS Education System
Alumni
Javaria Naeem
Lecturer, Teach a Child School and College, Lahore
Alumni
Rimsha Baloach
Visiting Lecturer, Ghazi University, Dera Ghazi Khan
Alumni
Sahiba Fareed
PhD student and research assistant, LUMS, Lahore
Alumni
Muhammad Fahid Asif
Principal, KIPS College, Gujranwala
Alumni
Maria Younas
Chemistry Lecturer, Royal College of Science, Narowal
Alumni
Muhammad Jamshaid
Head of Chemistry, Punjab Group of Colleges, Sialkot
Alumni
Aqsa Nisar
PhD scholar, Technische Universität Darmstadt, Germany
Alumni
Mustansar Abbas
CEO, TIPS Group of Schools & Academy, Lahore
Alumni
Shahzaib Ijaz
O-level teacher, The City School
Alumni
Ali Hussain
PhD student, University of Nottingham Ningbo China
Alumni
Khalida Khalil
University of Lodz, Poland
Alumni
Bibi Ambreen
E-commerce entrepreneur and web-shop developer
Alumni
Ahmad Junaid Shah
PhD student and graduate research assistant, University of Rhode Island, USA
MS
Arshia Irfan
Single-atom-supported B12N12 nanocages as catalysts for nitrogen reduction
MS
Amna Zafar
Modified graphdiyne as a supercapacitor electrode material
MS
Muhammad Zareef
Hydrogen storage and dissociation on metal-doped g-C3N4 under an electric field
MS
Muqaddas Zahra
Metal-doped B12N12 nanocages as single-atom catalysts for reducing CO2 to formic acid
MS
Areeba Maryum
Hydrogen adsorption and dissociation on single-metal-atom-doped calix[4]pyrrole
MS
Saira Idrees
Target-responsive interfaces for affinity-based biosensors
MS
Ayesha Batool
Ammonia from N2 reduction on transition-metal-doped B12C6N6 nanocages
MS
Tayyaba Fatima
Ti–Ce MOF silk electrospun membranes for bone regeneration
MS
Ashi Sarwar
Nonlinear optical response of fluoran-based thermochromic dyes
MS
Tehreem Afroz
Electric-field-assisted CO2 capture by 2D sulflower C18S9
MS
Wajeeha Shakeel
CO2 capture with charged and uncharged boron carbonitride nanocages
MS
Mahnoor Hamid
Nitrogen reduction on single-metal-atom-doped C20 nanocages
MS
Tayyaba Khalid
CO2 capture by a B36 nanosheet under an external electric field
Collaborators
Pakistan
Dr. Sobia Tabassum
Interdisciplinary Research Center in Biomedical Materials, CUI Lahore
Pakistan
Dr. Muhammad Yasin
Department of Chemical Engineering, CUI Lahore
Pakistan
Dr. Asim Laeeq Khan
Department of Chemical Engineering, CUI Lahore
Pakistan
Dr. Khurshid Ayub
Department of Chemistry, CUI Abbottabad
Hungary
Prof. Dr. Bela Fiser
University of Miskolc, Hungary, and visiting professor at the University of Lodz, Poland
Türkiye
Prof. Dr. Uğur Bozkaya
Department of Chemistry, Hacettepe University, Ankara
Bahrain
Dr. Tariq Mahmood
Department of Chemistry, University of Bahrain
Resources
Our computational toolkit
Software for quantum chemistry, molecular dynamics, docking and analysis.
Gaussian 16Quantum chemical calculations
GaussView 6Building and viewing structures
ADFDFT for molecules and periodic systems
COSMOSolvation and solvent screening
GROMACSMolecular dynamics
AutoDockProtein–ligand docking
MultiwfnWavefunction analysis
VMDVisualising structures and trajectories
Life in the lab
The group together
Thesis defences, sessions and an afternoon on the lawn.
Publications
Selected papers
Journal articles, newest first. Select a title to open the paper.
- 2026Multifunctional Hydrogel Platform Overcoming Clinical Limitations of Traditional Hydroxyapatite Scaffolds for Hard Tissue EngineeringAfzaal A, Bashir F, Rafiq F, Yaqoob A, Saleem M, Gilani MA, Zarif F, Tabassum S. ACS Applied Engineering Materials
- 2026Polyaniline-Encapsulated MIL-100 (Fe) MOF Composite as a Robust Modifier to Enhance the Performance of Nanofiltration Membranes for Desalination and Wastewater TreatmentHassan A, Usman M, AlMohamadi H, Yasin M, Tabassum S, Khan AL, Gilani MA. ACS Applied Materials & Interfaces
- 2026Physicochemical and biological evaluation of Bioinspired Zea mays starch-derived self-healing composite hydrogels with dynamic boronate crosslinks for critical bone defectsAfzaal A, Gilani MA, Petit C, Huck O, Tabassum S. Composites Part A: Applied Science and Manufacturing
- 2025Electrochemically patterned biomimetic polypyrrole integrating ZnO·CuO nanoleaves for picomolar acetylcholine detection in cancer and neurological disordersDin MM, Hayat A, Khan SI, Khan P, Gilani MA, Mujahid A, Nawaz MH, Latif U, Afzal A. Sensors & Diagnostics
- 2025Correlation between structural features and optoelectronic properties in superhalogen doped hexaazakekulenesKosar N, Mahmood T, Ansari SM, Gilani MA, Ajmal M, Akhter MS, Imran M, Younis A. Scientific Reports, 15
- 2025Porous liquid ZIF-67-integrated PDMS mixed matrix membranes for efficient bioethanol dehydrationNaveed H, Khan AL, Yasin M, Gilani MA, Saeed B, Usman M, Aslam M, Khan AA, AlMohamadi H, Mahrooqi FO. Chemical Engineering Research and Design
- 2025Upcycling Waste Polyethylene terephthalate (PET) Bottles into High-Performance Aluminum based metal organic frameworks (MOFs) for Sustainable Antibiotic Removal from WaterShahzadi B, Bazmi AA, Yasin M, Gilani MA, Khan AL. Results in Engineering
- 2025Oxo-triaryl methyl (oxTAM) as targeted drug delivery vehicle for fludarabine and cytarabine anticancer drugs: A first-principles insightAsif M, Mahmood T, Gilani MA, Sheikh NS, Bayach I, Ayub K. Journal of Molecular Graphics and Modelling
- 2025Turn-off Fluorimetric Detection of Fe3+ Metal Ions by a Schiff Base Probe (E)-2-(((2-hydroxy-4-sulfonaphthalen-1-yl) imino) methyl) Benzoic Acid: A Combined Experimental and Theoretical StudyShahbaz M, Khurshid MA, Ejaz M, Gilani MA, Saeed M, Shahzad A, Shahzad S, Masih R, Sharif S. Journal of Fluorescence
- 2025Amine-based deep eutectic solvents for the extraction of Eriochrome Black T from aqueous media: experimental and density functional theory studiesKhan H, Ullah S, Khan AS, Nasrullah A, Rehaman A, Khan P, Gilani MA, Kanan S, Samara F, Ahmed N, Mjalli FS. Journal of Molecular Liquids
- 2025Rational Design of Sustainable Thin-Film Composite Membranes: Computational and Experimental Investigation of Deep Eutectic Solvents as a Green Alternative to Hexane for Enhanced Desalination PerformanceRana M, Tamim R, Hassan F, Bazmi A, Khan P, Yasin M, Gilani MA, Aslam M, Akhtar F, AlMohamadi H, Niazi M, Khan AL. Results in Chemistry
- 2025Enhanced Bioethanol Separation via Thymol-Based DES-Integrated Membranes Derived from Waste PET BottlesSaeed B, Khan P, Khan AL, AlMohamadi H, Zhang X, Aslam M, Tabassum S, Zaman M, Niazi MBK, Gilani MA, Yasin M. ACS Sustainable Chemistry & Engineering
- 2025Structural, electronic, and energetic modifications in alkali metal-doped Ge₁₂C₁₂ nanocages for tuning nonlinear optical response, energetic offsets, and charge transfer dynamics: computational insights for advanced photonic materialsSaif M, Yaqoob J, Hussain A, Khan MU, Alharthi S, Amin MA, Gilani MA, Hussain R. Structural Chemistry
- 2025Multifunctional Chitosan-Coated Alginate Microspheres Loaded with Spirulina, Hydroxyapatite, and Metronidazole for Sustainable Periodontitis TreatmentArif M, Afzaal A, Rafiq F, Nayyer M, Saleem M, Gilani MA, Kaleem M, Tabassum S. Journal of Polymers and the Environment
- 2025Experimental and theoretical insights into bioethanol recovery: Valorizing waste PET bottles for sustainable pervaporation membranesSaeed B, Khan P, Khan AL, AlMohamadi H, Naeem A, Aslam M, Zaman M, Niazi MBK, Gilani MA, Yasin M. Separation and Purification Technology
- 2025CO2 reduction to CH4: Harnessing Fe1@ B12N12 as single atom catalyst for environment restorationAllangawi A, Ayub K, Al-Saadi AA, Gilani MA, Mahmood T. Surfaces and Interfaces
- 2025Utilizing the carbon nano-belt (8-CNB) loaded late second-row transition metal (TM) single-atom catalysts for hydrogen and oxygen evolution during water electrolysisAllangawi A, Biju S, Balachandran R, Ayub K, Gilani MA, Imran M, Mahmood T. Materials Science in Semiconductor Processing
- 2025Development of highly efficient nonlinear optical materials based on alkali and superalkali metals-doped Li12F12 nanocages for advanced electro-optic applicationsAhmad A, Yaqoob J, Khan MU, Gilani MA, Ayub MA, Anwar OU, Hassan AU, Ahamad T. Journal of Nanoparticle Research
- 2025Organic electride C6O6Li6: A potential support for transition metal-doped single atom catalysis toward hydrogen evolution reaction (HER)Allangawi A, Salman M, Ayub K, Gilani MA, Imran M, Mahmood T. Physica B: Condensed Matter, 416762
- 2025Rational design of superalkali-based novel calix [4] pyridine alkalides as high performance nonlinear optical materialsBano R, Ayub K, Mahmood T, Arshad M, Sharif A, Khan AL, AlMohamadi H, Yasin M, Gilani MA. RSC Advances
- 2024Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix [4] arenesKhalil K, Ludwig R, Tighezza AM, Ayub K, Mahmood T, Gilani MA. Physical Chemistry Chemical Physics, 26(8), 6794-6805
- 2024Efficient hydrogen splitting via single atom catalysts supported on Zn12O12 nanocage for sustainable clean fuel productionHussain A, Yar M, Alshareef RS, Mahmood T, Ayub K, Nawaz R, Yasin M, Gilani MA. International Journal of Hydrogen Energy, 58, 806-821
- 2024Face specific superalkali doped corannulene complexes with significant electronic and nonlinear optical responsesBano R, Nawaz N, Arshad M, Rauf A, Mahmood T, Ayub K, Alshareef RS, Yasin M, Nawaz R, Gilani MA. Optical and Quantum Electronics, 56(2), 204
- 2024A rational design of covalent organic framework supported single atom catalysts for hydrogen evolution reaction: a DFT studyYounas M, Yar M, AlMohamadi H, Mahmood T, Ayub K, Khan AL, Yasin M, Gilani MA. International Journal of Hydrogen Energy
- 2024Transition metal loaded carbon penta-belt SACs for hydrogen and oxygen evolution reactions and identification of systematic DFT method to characterize the main interacting orbital for non-periodic systemAllangawi A, Ayub K, Gilani MA, Imran M, Mahmood T. International Journal of Hydrogen Energy, 53, 989-998
- 2024Sustainable and green membranes for chemical separations: A reviewNaeem A, Saeed B, AlMohamadi H, Lee M, Gilani MA, Nawaz R, Khan AL, Yasin M. Separation and Purification Technology, 126271
- 2024A robust and simple non-enzymatic electrochemical sensor based on carbon dots-metal oxide composite for the detection of metronidazole traces in food productsAslam HK, Bilal S, Mir S, Tabassum S, Gilani MA, Yaqub M, Asim M. Food Chemistry, 460, 140297
- 2024Exploring the Sensing Potential of g-C3N4 versus Li/g-C3N4 Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation StudyAsif M, Kosar N, Sajid H, Qureshi S, Gilani MA, Ayub K, Arshad M, et al. ACS Omega, 9(3), 3541-3553
- 2024Exploring the potential of hydrophobic deep eutectic solvents for bioethanol separation using DFT and COSMO-RS modelKhan P, Yasin M, AlMohamadi H, Zhang X, Khan AL, Nawaz R, Gilani MA. Journal of Molecular Liquids, 393, 123665
- 2024Harnessing halides: Comparative study of oxide fullerene modifications for sodium ion secondary battery efficiencyKosar N, Ayub K, Gilani MA, Arshad M, Imran M, Mahmood T. Materials Science in Semiconductor Processing, 181, 108646
- 2024Highly active late second-row transition metals loaded B12P12 nanocages as bifunctional single atom catalysts toward hydrogen and oxygen evolution reactionsAllangawi A, Ayub K, Gilani MA, Ebrahim A, Imran M, Mahmood T. International Journal of Hydrogen Energy, 61, 47-56
- 2024Deciphering the impact of superalkali metals [M3O (M = Li, Na, K)] doping on sulflower for enhanced NLO responses with efficient energetic offsets: A density functional theory perspectiveAslam U, Yaqoob J, Khan MU, Gilani MA, Hassan AU, Alshehri SM. Computational and Theoretical Chemistry, 1238, 114742
- 2024Mechanistic enhanced cell voltage based on halides doped metal oxide fullerenes for use in Li-ion batteries: Insights from DFT intuitionKosar N, Koudjina S, Ayub K, Gilani MA, Imran M, Mahmood T. Diamond and Related Materials, 150, 111686
- 2024Sensing performance of heptazine-based C3N4 quantum dot toward highly toxic environmental pollutants, amides, and acetyl derivativesAsif M, Qureshi S, Sajid H, Kosar N, Gilani MA, Ayub K, Arshad M, et al. Journal of Inorganic and Organometallic Polymers and Materials, 34(1), 79-92
- 2024Alkali metal-doped C20 fullerene sensors for COVID-19 biomarker detection: DFT insights into naked-eye and infrared techniquesEjaz M, AlMohamadi H, Khan AL, Yasin M, Mahmood T, Ayub K, Tabassum S, Gilani MA. Diamond and Related Materials, 148, 111523
- 2024An innovative and universal dual-signal ratiometric spectro-electrochemical imprinted sensor design for sandwich type detection of anticancer-drug, gemcitabine, in serum samples; cross validation via computational modelingKhan SI, Hassan A, Bano R, Gilani MA, Marty JL, Zhang H, Hayat A. Talanta, 267, 125233
- 2024Simulation-Driven Design and Synthesis of DES-PDMS Membranes for Enhanced Ethanol PervaporationKhan P, Yasin M, Khan AL, AlMohamadi H, Zhang X, Ali Z, Zaman M, Niazi MBK, Gilani MA. ACS Sustainable Chemistry & Engineering
- 2024Synergistic utilization of cost-effective glycerophosphate and biologically active zein for innovative minimally invasive smart thermo-responsive hydrogels for potential hard tissue engineering applicationsdin Khan MU, Afzaal A, Gilani MA, Perveen S, Sharif F, Asif A, Faisal A, Nazir MS, Huck O, Tabassum S. Smart Materials and Structures, 33(8), 085007
- 2024Investigating the potential of monocyclic B9N9 and C18 rings for the electrochemical sensing, and adsorption of carbazole-based anti-cancer drug derivatives: DFT-based first-principle studyNiamat Y, Yaqoob J, Khan MU, Hussain R, Gilani MA, Hassan AU, Ahamad T. Journal of Molecular Modeling, 30(8), 245
- 2024Transition metal-modified 1-Azahomocubane dimers: Designed catalysts for enhanced hydrogen and oxygen evolution reactions via first-principles calculationsBiju S, Allangawi A, Balachandran R, Ayub K, Gilani MA, Imran M, Mahmood T. International Journal of Hydrogen Energy, 77, 906-914
- 2024Frequency-dependent nonlinear optical response and refractive index investigation of lactone-derived thermochromic compoundsKosar N, Kanwal S, Sajid H, Ayub K, Gilani MA, Ibrahim KE, Gatasheh MK, Mary YS, Mahmood T. Journal of Molecular Graphics and Modelling, 126, 108646
- 2024Optimal balance: alkali metal-doped boron carbide nanosheets achieve superior stability and nonlinear optical responsivenessYaqoob J, AlMohamadi H, Khan AL, Yasin M, Mahmood T, Ayub K, Anwar F, Joya KS, Gilani MA. RSC Advances, 14(42), 31021-31035
- 2024Industrial waste gases as a resource for sustainable hydrogen production: Resource availability, production potential, challenges, and prospectsFatimah M, Qyyum MA, Lee M, Alshareef RS, Aslam M, Saeed B, ..., Yasin M. Carbon Capture Science & Technology, 12, 100228
- 2024Electrochemical properties of lithium metal doped C60 fullerene for battery applicationsKosar N, Asgar M, Mahmood T, Ayub K, Sajid H, Albaqami MD, Gilani MA. Materials Science in Semiconductor Processing, 175, 108256
- 2024Eco-friendly development of intrinsically antibacterial and mechanically robust self-healing hydrogels using alginate and oval proteins: Advancing periodontitis treatmentBashir F, Afzaal A, Gilani MA, Saleem M, Perveen S, Ashraf AJ, Huck O, Tabassum S. European Polymer Journal, 220, 113423
- 2024Enhancing water purification efficiency with zirconium-mercaptosuccinic acid metal-organic framework integrated mixed matrix membranes: Synthesis, comprehensive characterization, and performance insightsKiran A, Anjum T, Khan AL, AlMohamadi H, Kiran S, Gilani MA, Aslam M, et al. Chemical Engineering Research and Design, 211, 9-20
- 2024Enhancing butanol separation efficiency in pervaporation with ZIF-8 porous liquid infused mixed matrix membranesKomal A, Kasuri A, Yasin M, Khan AL, Razzaq A, Alhmohamadi H, ..., Gilani MA. Chemical Engineering Research and Design, 206, 43-53
- 2024Fast and efficient extraction of phenol from aqueous phase using deep eutectic solvents: Experimental and density functional theory investigation for interactions studiesAlmas M, Khan AS, Ullah S, Nasrullah A, Khan P, Gilani MA, Khan SB. Journal of Molecular Liquids, 404, 124942
- 2024Tailoring the donor moieties in TPA-based organic dyes for efficient photovoltaic, optical and nonlinear optical response propertiesBibi S, Imtiaz A, Muhammad S, urRehman S, Chaudhry AR, Al-Sehemi AG, Alqurashy BA, Gilani MA. International Journal of Quantum Chemistry, 124(7), e27362
- 2024Eco-friendly synthesis of mesoporous bioactive glass ceramics and functionalization for drug delivery and hard tissue engineering applicationsTabassum S, Saqib M, Batool M, Sharif F, Gilani MA, Huck O. Biomedical Materials, 19(3), 035014
- 2024Unparalleled single-atom catalytic efficiency of TM@ Al12P12 (TM= Fe, Co, Ni, Cu) nanoclusters toward oxygen evolution reaction (OER)Allangawi A, Kosar N, Ayub K, Gilani MA, Sheikh NS, Imran M, Mahmood T. Inorganic Chemistry Communications, 169, 113014
- 2024Enhancing Water Purification by Integrating Titanium Dioxide Nanotubes into Polyethersulfone Membranes for Improved Hydrophilicity and Anti-Fouling PerformanceBilal A, Yasin M, Akhtar FH, Gilani MA, Almohamadi H, Younas M, Mushtaq A, et al. Membranes, 14(5), 116
- 2024Elucidating the mechanistic sensing capability of novel tetragonal graphene quantum dot towards tobacco alkaloids: a DFT studyLiaqat M, Yaqoob J, Khan MU, Hussain R, Gilani MA, Idrees M, Ishtiaq M, Hassan AU, Alshehri SM. Structural Chemistry, 1-22
- 2024Unrivaled single atom catalytic efficiency of Fe@ Mg12O12 toward N2 reduction reaction (NRR) for NH3 generationAllangawi A, Kosar N, Ayub K, Gilani MA, Imran M, Mahmood T. Physica Scripta, 99(10), 105023
- 2024Ultrasensitive detection of histamine in spoiled meat employing silver nanoparticles decorated Perylene: An experimental-computational conjugationAshiq J, Hussain A, Gilani MA, Riaz S, Nawaz MH. Food Chemistry, 464, 141673
- 2023Enhanced CO2 separation performance of polysulfone membranes via incorporation of pyrazole modified MCM-41 mesoporous silica as a nano-fillerSuhail F, Batool M, Anjum T, Shah AT, Tabassum S, Khan AL, AlMohamadi H, Najam M, Gilani MA. Fuel, 350, 128840
- 2023Surface engineered mesoporous silica carriers for the controlled delivery of anticancer drug 5-fluorouracil: Computational approach for the drug-carrier interactions using density functional theoryRehman F, Khan AJ, Sama ZU, Alobaid HM, Gilani MA, Safi SZ, Muhammad N, Rahim A, Ali A, Guo J, Arshad M, Emran TB. Frontiers in Pharmacology, 14, 1146562
- 2023Exploring 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 analysisRafique A, Muhammad S, Iqbal J, Al-Sehemi AG, Alshahrani MY, Ayub K, Gilani MA. Journal of Molecular Liquids, 382, 121904
- 2023First row transition metal doped B12P12 and Al12P12 nanocages as excellent single atom catalysts for the hydrogen evolution reactionAllangawi A, Gilani MA, Ayub K, Mahmood T. International Journal of Hydrogen Energy, 48 16663-16677
- 2023Chemical sensing ability of aminated graphdiyne (GDY-NH2) toward highly toxic organic volatile pollutantsAllangawi A, Jalal KA, Ayub K, Gilani MA, Mahmood T. Computational and Theoretical Chemistry, 1222, 114079
- 2023Therapeutic potential of oxo-triarylmethyl (oxTAM) as a targeted drug delivery system for nitrosourea and fluorouracil anticancer drugs; A first principles insightAsif M, Sajid H, Ayub K, Gilani MA, Anwar N, Mahmood T. Journal of Molecular Graphics and Modelling, 122, 108469
- 2023Giant NLO response and ultraviolet transparency of superalakalis decorated C6O6Li6 complexes; a DFT perspectiveKosar N, Zari L, Ayub K, Gilani MA, Mahmood T. Physica Scripta, 98, 065909
- 2023Potent heteroaromatic hydrazine based 1,2,4-triazine motifs: synthesis, anti-oxidant activity, cholinesterase inhibition, quantum chemical and molecular docking studiesAhmed K, Bashir M, Bano R, Sarfraz M, Khan HU, Khan S, Sharif A, Waseem A, Gilani MA, Batool K, Idrees R, Rauf A, Saleem RSZ, Arshad M. Journal of Molecular Structure, 1284, 135383
- 2023Diamondoid as potential nonlinear optical material by superalkali doping:A first principles studyBano R, Ayub K, Mahmood T, Arshad M, Sharif A, Tabassum S, Gilani MA. Diamond and Related Materials, 135 109826
- 2023First, second and third order NLO response of alkaline earth metals doped C6O6Li6 organometallic complexesKosar N, Wajid S, Ayub K, Gilani MA, Mahmood T. Chemical Physics, 570, 111894
- 2023Boron-rich triphenylene COF based electrides having excellent nonlinear optical activityAsif M, Sajid H, Qureshi S, Gilani MA, Mahmood T, Ayub K. Materials Science in Semiconductor Processing, 160, 107468
- 2023Task-specific polymeric membranes to achieve high gas-liquid mass transferKhalid MT, Anjum T, Khan AL, Rehman F, Aslam M, Gilani MA, Akhtar FH, Lee M, Chang IS, Yasin M. Chemosphere, 313, 137603
- 2023Donor-π-Acceptor N-methyl-4,5-Diazacarbazole Based Ultra-High Performance Organic Solar Cells: A DFT StudySajid H, Ayub K, Gilani MA, Mahmood T. Energy Technology, 11, 2201164
- 2023High drug carrying efficiency of boron-doped Triazine based covalent organic framework toward anti-cancer tegafur; a theoretical perspectiveAllangawi A, Sajid H, Ayub K, Gilani MA, Akhter MS, Mahmood T. Computational and Theoretical Chemistry, 1220, 113990
- 2023Anchoring the late first row transition metals with B12P12 nanocage to act as single atom catalysts toward oxygen evolution reaction (OER)Allangawi A, Mahmood T, Ayub K, Gilani MA. Materials Science in Semiconductor Processing, 153, 107164
- 2022Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) ComplexKosar N, Bibi M, Ullah F, Gilani MA, Akhter MS, Ayub K, Mahmood T. Journal of Inorganic and Organometallic Polymers and Materials
- 2022Modelling the Nocturnal/Diurnal and Seasonal Real World Absorption Spectra of Polycyclic Aromatic Hydrocarbons and their Derivatives in Two Chinese Polluted CitiesFareed S, Tabassum S, Mahmood T, Ayub K, Khan AL, Yasin M, Raja AA, Gilani MA. Journal of Environmental Chemical Engineering, 10, 6, 108912
- 2022NLO properties and electride characteristics of suparalkalis doped all-cis-1, 2, 3, 4, 5, 6-hexafluorocyclohexane complexesKosar N, Zari L, Ayub K, Gilani MA, Arshad M, Rauf A, Ans M, Mahmood T. Optik, 271, 170139
- 2022Alkaline earthides based on 15-crown-5 ether with remarkable NLO responseAhsan A, Sarfaraz S, Gilani MA, Mahmood T, Ahmad Z, Ayub K. The European Physical Journal Plus, 137, 1149
- 2022Insighting the inhibitory potential of novel modafinil drug derivatives against estrogen alpha (ERα) of breast cancer through a triple hybrid computational methodologySaba A, Sarwar F, Muhammad S, Ilyas M, Iqbal J, Al-Sehemi AG, Ayub K, Gilani MA, Adnan M. Journal of Molecular Liquids, 366, 120234
- 2022Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applicationsKosar N, Ayub K, Gilani MA, Arshad M, Mahmood T. Journal of Molecular Modeling, 28(12), 395
- 2022Nonlinear optical (NLO) response of boron phosphide nanosheet by alkali metals doping: A DFT studyRashid M, Yaqoob J, Khalil N, Jamil R, Khan MU, Gilani MA. Materials Science in Semiconductor Processing, 15, 107007
- 2022Surface Functionalization of Si6Li6 Cluster with Superalkalis to Achieve High Nonlinear Optical Response: A DFT StudyKhaliq F, Afzaal A, Tabassum S, Mahmood T, Ayub K, Khan AL, Yasin M, Gilani MA. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 653, 129985
- 2022Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M–O2 Bond: A Key Step in Water Splitting ReactionsKosar N, Ayub K, Gilani MA, Muhammad S, Mahmood T. ACS Omega, 24, 20800-20808
- 2022Exploring the potential of highly selective deep eutectic solvents (DES) based membranes for dehydration of butanol via pervaporationSikander AB, Anjum T, Khan AL, Gilani MA, Raja AA, Yasin M. Chemosphere, 305, 135480
- 2022Superhalogen doping of aromatic heterocycles; effective approach for the enhancement of static and dynamic NLO responseAsif M, Sajid H, Gilani MA, Ayub K, Mahmood T. Vacuum, 203, 111301
- 2022Lanthanum doped corannulenes with enhanced static and dynamic nonlinear optical properties: A first principle studyBano R, Hussain S, Arshad M, Rauf A, Mahmood T, Ayub K, Gilani MA. Physica B: Condensed Matter, 641, 414088
- 2022Computational study of 2N-atom functionalized corannulene by alkali metals doping: Towards the development of highly efficient nonlinear optical materialsNazir R, Yaqoob J, Khan MU, Gilani MA, Hussain R, Alvi MU, Rashid M, Assiri MA, Imran M. Physica B: Condensed Matter, 640, 414041
- 2022One pot synthesis of UiO-66@IL compositefor abrication of CO2 selective mixed matrix membranesIqbal Z, Shamair Z, Usman M, Gilani MA, Yasin M, Saqib S, Khan AL. Chemosphere, 303, 135122
- 2022Ab initio study for superior sensitivity of graphyne nanofake towards nitrogen halides over ammoniaSajid H, Khan S, Ayub K, Gilani MA, Mahmood T, Farooq U, Akhter MS. Journal of Molecular Modeling, 28, 6, 1-11
- 2022Mixed superalkalis are a better choice than pure superalkalis for B12N12 nanocages to design high-performance nonlinear optical materialsBano R, Ayub K, Mahmood T, Arshad M, Sharif A, Tabassum S, Gilani MA. Dalton Transactions, 51, 8437-8453
- 2022A DFT investigation on theranostic potential of alkaline earth metal doped phosphorenes for ifosfamide anti-cancer drugKarim H, Shahnaz, Batool M, Yaqub M, Saleem M, Gilani MA, Tabassum S. Applied Surface Science, 596, 153618
- 2022Assessment of alkali and alkaline earth metals doped cubanes as high-performance nonlinear optical materials by first-principles studyNaeem J, Bano R, Ayub K, Mahmood T, Tabassum S, Arooj A, Gilani MA. Journal of Science: Advanced Materials and Devices, 7, 100457
- 2022Electrochemical sensing of heptazine graphitic C3N4 quantum dot for chemical warfare agents; a quantum chemical approachQureshi S, Asif M, Sajid H, Gilani MA, Ayub K, Arshad M, Mahmood T. Materials Science in Semiconductor Processing, 148, 106753
- 2022Solvothermal synthesis, crystal structure, thermal, magnetic properties and DFT computations of a Ytterbium(III) complex derived from pyridine-2,6-dicarboxylic acidSharif S, Saeed M, Dege N, Bano R, Gilani MA, Şahin O, Ahmad S, Ch AR. Journal of Molecular Structure, 1260, 132877
- 2022Synthesis, characterization, and computational study of copper bipyridine complex [Cu (C₁₈H₂₄N₂) (NO₃)₂] to explore its functional propertiesAlarfaji SS, Hussain S, Al-Sehemi AG, Muhammad S, Khan IU, Rabbani F, Gilani MA, Ullah H. Zeitschrift für Naturforschung, 77, 5-6, 241-251
- 2022Static, dynamic nonlinear optical (NLO) response and electride characteristics of superalkalis doped star like C6S6Li6Kosar N, Zari L, Ayub K, Gilani MA, Mahmood T. Surfaces and Interfaces, 31, 102044
- 2022DFT studies on electrochemical properties of halide ions doped GDY-28 nanoflake for Na-ion battery applicationsMurtaza T, Kosar N, Gilani MA, Ayub K, Shah KH, Mahmood T. Materials Science in Semiconductor Processing, 145, 106651
- 2022First-principles study for electrochemical sensing of neurotoxin hydrazine derivatives via h-g-C3N4 quantum dotQureshi S, Asif M, Sajid H, Gilani MA, Ayub K, Mahmood T. Surfaces and Interfaces, 30, 101913
- 2022Shedding Light on the Second Order Nonlinear Optical Responses of Commercially Available Acidic Azo Dyes for Laser ApplicationsAsif MF, Bano R, Farooq R, Muhammad S, Mahmood T, Ayub K, Tabassum S, Gilani MA. Dyes and Pigments, 202, 110284
- 2022DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gasesSajid H, Siddique SA, Ahmed E, Arshad M, Gilani MA, Rauf A, Imran M, Mahmood T. Computational and Theoretical Chemistry, 1211, 113694
- 2022Ultrasonic assisted synthesis of Zn(II) 2D coordination polymer and 4-nitroaniline photoluminescence sensing manifestation through DFT StudiesRiasat M, Sharif S, Khurshid S, Farid S, Bano R, Gilani MA, Şahin O, Perveen F. Journal of Coordination Chemistry, 1-17
- 2022Separation of Carbon Dioxide by Potassium Carbonate based Supported Deep Eutectic Liquid Membranes: Influence of Hydrogen Bond DonorSaeed U, Khan AU, Khan AL, Gilani MA, Bilad MR. Journal of Membrane Science and Research, 8, 526587
- 2022Potential sensing of toxic chemical warfare agents (CWAs) by twisted nanographenes: A first principle approachSattar N, Sajid H, Tabassum S, Ayub K, Mahmood T, Gilani MA. Science of the Total Environment, 824, 153858
- 2022Optimized nonlinear optical (NLO) response of silicon carbide nanosheet by alkali metals doping: a DFT insightYaqoob J, Mahmood T, Ayub K, Tabassum S, Khan AF, Perveen S, Yang J, Gilani MA. The European Physical Journal Plus, 137, 233
- 2022Highly accurate DFT investigation for triggering the ultra-strong static and dynamic nonlinear optical properties of superalkali doped aminated graphdiyne (NH2-GDY) donor-π-acceptor (D-π-A) quantum dotsAsif M, Sajid H, Ayub K, Gilani MA, Mahmood T. Polyhedron, 215, 115695
- 2022Superalkali (Li2F, Li3F) doped Al12N12 electrides with enhanced static, dynamic nonlinear optical responses and refractive indicesBano R, Arshad M, Mahmood T, Ayub K, Sharif A, Tabassum S, Gilani MA. Materials Science in Semiconductor Processing, 143, 106518
- 2022Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculationsSiddique SA, Sajid H, Gilani MA, Ahmed E, Arshad M, Mahmood T. Computational and Theoretical Chemistry, 1209, 113430
- 2022Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensorSarfaraz S, Yar M, Ans M, Gilani MA, Ludwig R, Hashmi MA, Hussain M, Muhammad S, Ayub K. RSC Advances, 12, 3909
- 2022A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical MaterialsBano R, Asghar M, Ayub K, Mahmood T, Iqbal J, Tabassum S, Zakaria R, Gilani MA. Frontiers in Materials
- 2022Remarkable nonlinear optical response of Mn@C20 (M = Na & K and n = 1–6); a DFT outcomeKosar N, Tahir H, Ayub K, Gilani MA, Imran M, Mahmood T. Materials Science in Semiconductor Processing, 138, 106269
- 2022A systematic investigation of structural growth patterns and electronic properties of [LuGen]+/0 and [Gen+1]+/0 (n = 1–17) nanoalloy clustersYang Z, Cao Z, Bano R, Yang J, Gilani MA. Materials Today Communications, 30, 103018
- 2021Synergy of high permeability and selectivity of superbase/choline chloride/urea solution impregnated membranes for CO2 captureIshaq M, Gilani MA, Arshad I, Bilad MR, Ahmad F, Khan AL. Carbon Capture Science & Technology, 1, 100019
- 2021Novel microporous B6N6 covalent organic framework (COF) as an electrochemical sensor for the ultra-selective detection of nitroaniline isomers; a DFT outcomeSajid H, Asif M, Ayub K, Gilani MA, Akhter MS, Mahmood T. Surfaces and Interfaces, 27, 101587
- 2021Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO MaterialsWajid S, Kosar N, Ullah F, Gilani MA, Ayub K, Muhammad S, Mahmood T. ACS Omega, 6, 44, 29852–29861
- 2021C10F as a potential anode material for alkali-ion batteries; a quantum chemical approachUllah F, Ayub K, Gilani MA, Imran M, Mahmood T. Computational and Theoretical Chemistry, 1206, 113470
- 2021Exploring the interaction of ionic liquids with Al12N12 and Al12P12 nanocages for better electrode-electrolyte materials in super capacitorsKhan P, Jamshaid M, Tabassum S, Perveen S, Mahmood T, Ayub K, Yang J, Gilani MA. Journal of Molecular Liquids, 344, 117828
- 2021Supported Deep Eutectic Liquid Membranes with Highly Selective Interaction Sites for Efficient CO2 SeparationSaeed U, Khan AL, Gilani MA, Bilad MR, Khan AU. Journal of Molecular Liquids, 117509
- 2021Face 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 responsesBano R, Arshad M, Mahmood T, Ayub K, Sharif A, Perveen S, Tabassum S, Yang J, Gilani MA. Journal of Physics and Chemistry of Solids, 110361
- 2021An effective strategy for tuning nonlinear optical response of N-atom functionalized corannulene by alkali metals doping: First theoretical insightNazir R, Yaqoob J, Khan MU, Gilani MA, Alvi MU, Hussain R, Mustafa G, Alam MM, Imran M. Computational and Theoretical Chemistry, 113430
- 2021A Systematic and Comparative Analysis of Four Major Classes of DFT Functionals to Compute Linear and Nonlinear Optical Properties of Benchmark MoleculesWaheed A, Muhammad S, Gilani MA, Adnan M, Aloui Z. Journal of Computational Biophysics and Chemistry, 20, 517-528
- 2021Exploring the potential of highly selective Alkanolamine containing Deep Eutectic Solvents based supported liquid membranes for CO2 CaptureIshaq M, Gilani MA, Bilad MR, Ahmad F, Raja AA, Afzal ZM, Khan AL. Journal of Molecular Liquids, 340, 117274
- 2021Theoretical and experimental investigation of CO2 capture through choline chloride based supported deep eutectic liquid membranesIshaq M, Gilani MA, Ahmad F, Afzal ZM, Arshad I, Bilad MR, Ayub K, Khan AL. Journal of Molecular Liquids, 335, 116234
- 2021First example of lanthanum as dopant on Al12N12 and Al12P12 nanocages for improved electronic and nonlinear optical properties with high stabilityKhaliq F, Ayub K, Mahmood T, Muhammad S, Tabassum S, Gilani MA. Materials Science in Semiconductor Processing, 135, 106122
- 2021Supported liquid membranes comprising of choline chloride based deep eutectic solvents for CO2 capture: Influence of organic acids as hydrogen bond donorSaeed U, Khan AL, Gilani MA, Bilad MR, Khan AU. Journal of Molecular Liquids, 335, 116155
- 2021Theoretical exploration of global minima, magnetism, structural stability and growth pattern of holmium-doped silicon HoSin0/- (n = 10–18) nanoclustersDong X, Yang J, Gilani MA. International Journal of Quantum Chemistry
- 2021Inorganic electrides of alkali metal doped Zn12O12 nanocage with excellent nonlinear optical responseKhan S, Gilani MA, Munsif S, Muhammad S, Ludwig R, Ayub K. Journal of Molecular Graphics and Modelling, 106, 107935
- 2021Impact of even number of alkaline earth metal doping on the NLO response of C20 nanocluster; a DFT outcomeKosar N, Tahir H, Ayub K, Gilani MA, Arshad M, Mahmood T. Computational and Theoretical Chemistry, 1204, 113386
- 2021Electrochemical Sensing Behavior of Graphdiyne Nanoflake Toward Uric Acid; A Quantum Chemical ApproachAsif M, Sajid H, Ayub K, Gilani MA, Akhter MS, Mahmood T.
- 2021Turning diamondoids into nonlinear optical materials by alkali metal Substitution: A DFT investigationKhan P, Mahmood T, Ayub K, Tabassum S, Gilani MA. Optics & Laser Technology, 142, 107231
- 2021Influence of bi-alkali metals doping over Al12N12 nanocage on stability and optoelectronic properties: A DFT investigationSohail M, Khaliq F, Mahmood T, Ayub K, Tabassum S, Gilani MA. Radiation Physics and Chemistry, 184, 109457
- 2021A New Strategy of bi-Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic StabilityBaloach R, Ayub K, Mahmood T, Asif A, Tabassum S, Gilani MA. Journal of Inorganic and Organometallic Polymers and Materials, 1-15
- 2021Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrroleAsif M, Sajid H, Ullah F, Khan S, Ayub K, Gilani MA, Arshad M, Akhter MS, Mahmood T. Computational and Theoretical Chemistry, 113221
- 2021Exploring Li4N and Li4O superalkalis as efficient dopants for the Al12N12 nanocage to design high performance nonlinear optical materials with high thermodynamic stabilityKhaliq F, Mahmood T, Ayub K, Tabassum S, Gilani MA. Polyhedron, 200, 115145
- 2021Highly CO2 selective mixed matrix membranes of polysulfone based on hetaryl modified SBA-16 particlesSuhail F, Batool M, Shah AT, Tabassum S, Khan AL, Gilani MA. Separation and Purification Technology, 258, 117999
- 2021Theoretical modification of C24 fullerene with single and multiple alkaline earth metal atoms for their potential use as NLO materialsKosar N, Tahir H, Ayub K, Gilani MA, Mahmood T. Journal of Physics and Chemistry of Solids, 109972
- 2021Endohedral metallofullerene electrides of Ca12O12 with remarkable nonlinear optical responseAhsan A, Khan S, Gilani MA, Ayub K. RSC Advances, 11, 1569-1580
- 2020CO2 separation by supported liquid membranes synthesized with natural deep eutectic solventsSaeed U, Khan AL, Gilani MA, Aslam M, Khan AU. Environmental Science and Pollution Research
- 2020Novel Poly Deep Eutectic Solvents Based Supported Liquid Membranes for CO2 CaptureIshaq M, Gilani MA, Afzal ZM, Bilad MR, Nizami AS, Rehan M, Tahir E, Khan AL. Frontiers in Energy Research
- 2020Theoretical and experimental investigation of CO2 separation from CH4 and N2 through supported ionic liquid membranesShamair Z, Habib N, Gilani MA, Khan AL. Applied Energy, 268, 115016
- 2020Microwave-assisted synthesis of carbon dots as reductant and stabilizer for silver nanoparticles with enhanced-peroxidase like activity for colorimetric determination of hydrogen peroxide and glucoseGul U, Kanwal S, Tabassum S, Gilani MA, Rahim A. Microchimica Acta, 187, 135
- 2020Significant nonlinear optical response of alkaline earth metals doped beryllium and magnesium oxide nanocagesKosar N, Gul S, Ayub K, Bahader A, Gilani MA, Arshad M, Mahmood T. Materials Chemistry and Physics, 242, 122507
- 2020Synergic 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 sheetMunsif S, Kosar N, Hashmi MA, Mahmood T, Gilani MA, Ayub K. New Journal of Chemistry
- 2020Synergistic effects of highly selective ionic liquid confined in nanocages: Exploiting the three component mixed matrix membranes for CO2 captureYasmeen I, Ilyas A, Shamair Z, Gilani MA, Rafiq S, Bilad MR, Khan AL. Chemical Engineering Research and Design, 155, 123-132
- 2020Design of novel superalkali doped silicon carbide nanocages with giant nonlinear optical responseUllah F, Kosar N, Arshad MN, Gilani MA, Ayub K, Mahmood T. Optics & Laser Technology, 122, 105855
- 2020Development of highly permeable and selective mixed matrix membranes based on Pebax®1657 and NOTT-300 for CO2 captureHabib N, Shamair Z, Tara N, Nizami AS, Akhtar FH, Ahmad NM, Gilani MA, Bilad MR, Khan AL. Separation and Purification Technology, 234, 116101
- 2019Benchmark approach in search of cost-effective and accurate density functional for homolytic cleavage of C-Mg bond of Grignard reagentKosar N, Ayub K, Gilani MA, Shah F, Mahmood T. International Journal of Quantum Chemistry, e26106
- 2019Mixed matrix membranes incorporated with sonication-assisted ZIF-8 nanofillers for hazardous wastewater treatmentAli M, Aslam M, Khan A, Gilani MA, Khan AL. Environmental Science and Pollution Research, 26:35913–35923
- 2019Development of novel hydrophilic ionic liquid membranes for the recovery of biobutanol through pervaporationSajjad Z, Gilani MA, Nizami AS, Bilad MR, Khan AL. Journal of Environmental Management, 251, 109618
- 2019Exploring the opto-electronic and charge transfer nature of F-BODIPY derivatives at molecular level: A theoretical perspectiveChaudhry AR, Muhammad S, Haq BU, Laref A, Shaari A, Gilani MA. Chemical Physics, 527, 110488
- 2019Doping superalkali on Zn12O12 nanocage constitutes a superior approach to fabricate stable and high-performance nonlinear optical materialsKosar N, Mahmood T, Ayub K, Tabassum S, Arshad M, Gilani MA. Optics & Laser Technology, 120, 105753
- 2019Enzyme-assisted Extraction for Optimized Recovery of Phenolic Bioactives from Peganum hermala Leaves Using Response Surface MethodologyQadir R, Anwar F, Gilani MA, Yaqoob MN, Ahmad M. Current Topics in Nutraceutical Research, 17(4), 1–6
- 2019SO3H functionalized UiO-66 nanocrystals in Polysulfone based mixed matrix membranes: Synthesis and application for efficient CO2 captureTahir Z, Aslam M, Gilani MA, Bilad MR, Anjum MW, Zhue LP, Khan AL. Separation and Purification Technology, 224, 524-533
- 2019RSM/ANN based optimized recovery of phenolics from mulberry leaves by enzyme-assisted extractionQadir R, Anwar F, Gilani MA, Zahoor S, ur Rehman MM, Mustaqeem M. Czech Journal of Food Sciences, 37(2), 1-7
- 2019Dihydroazulene-vinylheptafulvene based photoswitchable Lewis pairs for tunable H2 activationSheikh NS, Hashmi MA, Munsif S, Gilani MA, Alkhalifah MA, Khan A, Ayub K. International Journal of Hydrogen Energy, 44(29), 14780-14795
- 2019Theoretical study on boron phosphide nanocage doped with superalkalis: Novel electrides having significant nonlinear optical responseUllah F, Kosar N, Ayub K, Gilani MA, Mahmood T. New Journal of Chemistry, 15(43), 5727-5736
- 2019Enhanced Surface Properties of Hydroxyapatite by Grafting Tartaric Acid for Sustained Release of MoxifloxacinZarif F, Sharif F, Batool M, Haider A, Gul U, Gilani MA, Idrees A, Tabassum S. ChemistrySelect, 4(14), 4105-4111
- 2019Bioresorbable antibacterial PCL-PLA-nHA composite membranes for oral and maxillofacial defectsSharif F, Tabassum S, Mustafa W, Asif A, Zarif F, Tariq M, Siddiqui SA, Gilani MA, Rehman IU, MacNeil S. Polymer Composites, 40(4), 1564-1575
- 2019Benchmark DFT studies on C-CN homolytic cleavage and screening the substitution effect on bond dissociation energyKosar N, Ayub K, Gilani MA, Mahmood T. Journal of Molecular Modeling, 25:47
- 2019Removal of organic colorants using nano copper antimony oxychloride synthesized by non-solvated systemRabbani F, Shaikh AJ, Khan J, Ajaz H, Rafique M, Khan ZUH, Ali Z, Hussain H, Gilani M, Aslam K, Shah GM. Journal of Inorganic and Organometallic Polymers and Materials, 1-8
- 2019Surface Grafted Remedial Hydroxyapatite nanoparticles to avoid Operational InfectionsZarif F, Tabassum S, Jamal A, Gul U, Gilani MA, Sharif F, Zahid S, Asif A, Chaudhry AA, ur Rehman I. Monatshefte für Chemie - Chemical Monthly, 150(4), 605-615
- 2018Remarkable nonlinear optical response of alkali metal doped aluminum phosphide and boron phosphide nanoclustersMunsif S, Maria, Khan S, Ali A, Gilani MA, Iqbal J, Ludwig R, Ayub K. Journal of Molecular Liquids, 271, 51-64
- 2018ZIF-67 filled PDMS mixed matrix membranes for recovery of ethanol via pervaporationKhan A, Ali M, Ilyas A, Naik P, Vankelecom IFJ, Gilani MA, Bilad MR, Sajjad Z, Khan AL. Separation and Purification Technology, 206, 50-58
- 2018Effect of zeolite surface modification with ionic liquid [APTMS][Ac] on gas separation performance of mixed matrix membranesIlyas A, Muhammad N, Gilani MA, Vankelecom IFJ, Khan AL. Separation and Purification Technology, 205, 176–183
- 2018In situ immobilization of CuO on SiO2/graphite matrix, modified with benzimidazolium-1-acatate ionic liquid: Application as catechol sensorKhalid B, Rahim A, Gilani MA, Muhammad N, Younus AR, Tabassum S, Iqbal J, Alharthi AI. Journal of Molecular Liquids, 251, 450–457
- 2018Copper Doped Al12N12 Nano-cages: Potential Candidates for Nonlinear Optical MaterialsGilani MA, Tabassum S, Gul U, Mahmood T, Alharthi AI, Alotaibi MA, Geesi M, Sheikh R, Ayub K. Applied Physics A: Materials Science & Processing, 124:14, 1-9
- 2018Synthesis, crystal structure and DFT studies of a novel dinuclear copper(I) complex with triphenylphosphine and 2-mercaptonicotinic acidAhmad T, Mahmood R, Georgieva I, Zahariev T, Tahir MN, Shaheen MA, Gilani MA, Ahmad S. Journal of Molecular Structure, 1153, 179-186
- 2018Volatiles Composition, Physicochemical Properties, Kinetic Study and Antioxidant Potential of Endemic Artemisia (Artemisia Judaica L.) Essential OilGeesi MH, Anwar F, Bakht MA, Adam EHK, Gilani MA. Indo American Journal of Pharmaceutical Sciences, 5, 4088-4096
- 20182D polymeric cadmium(II) complexes containing 1,3-imidazolidine-2-thione (Imt) ligand, [Cd(Imt)(H2O)2(SO4)]n and [Cd(Imt)2(N3)2]nMahmood R, Ahmad S, Fettouhi M, Roisnel T, Gilani MA, Mehmood K, Murtaza G, Isab AA. Journal of Molecular Structure, 1156, 235-242
- 2017Sulfonyl Hydrazones Derived from 3-Formylchromone as Non-Selective Inhibitors of MAO-A and MAO-B: Synthesis, Molecular Modelling and In-Silico ADME EvaluationAbid SMA, Younus HA, al Rashida M, Arshad Z, Maryum T, Gilani MA, Alharthi AI, Iqbal J. Bioorganic Chemistry, 75, 291–302
- 2017Supported protic ionic liquid membrane based on 3-(trimethoxysilyl)propan-1-aminium acetate for the highly selective separation of CO2Ilyas A, Muhammad N, Gilani MA, Ayub K, Vankelecom IFJ, Khan AL. Journal of Membrane Science, 543, 301-309
- 2017Molecular docking and glucosidase inhibition studies of N-arylthiazole-2-amines and Ethyl 2-[aryl(thiazol-2-yl)amino]acetatesBabar A, Yar M, Tarazai H, ur Rehman H, Alshammari MB, Gilani MA, Munawwar MA, Alves MJ, Khan AF. Medicinal Chemistry Research, 26(12), 3247-3264
- 2016Characteristic properties of nanoclays and characterization of nanoparticulates and nanocompositesNazir MS, Kassim MHM, Gilani MA, Reza MR, Majeed K. Springer (invited book chapter)
- 2016Synthesis, structural and antibacterial study of new silver complex with 3-acetyl-2H chromene-2-oneAli Z, Gilani SR, Hussain H, Rehman H, Hussain I, Gilani MA, Rabbani F. Bull. Chem. Soc. Ethiop., 30(3), 403-411
- 2016Mixed Matrix Membranes Based on Polysulfone and Rice Husk Extracted Silica for CO2 SeparationWaheed N, Mushtaq A, Tabassum S, Khan AL, Gilani MA, Jamal Y, Khan AU. Separation and Purification Technology, 170, 122-129
- 2016Efficient drug delivery system for bone repair by tuning the surface of hydroxyapatite particlesZahid S, Tabassum S, Gilani MA, Manzoor F, Zarif F, Rehman F, Jamal A, Chaudhry AA, Siddiqi SA, ur Rehman I. RSC Advances, 6, 104969-104978
- 2016Theoretical mechanistic investigation of Zinc(II) catalyzed oxidative amidation of benzyl alcohols with aminesNisa RU, Sugheer Z, Hashmi MA, Sharif M, Gilani MA, Ludwig R, Mahmood T, Iqbal J, Ayub K. Polyhedron, 112, 34-42
- 2016Synthesis and structural properties of 2-((10-alkyl-10H-phenothiazin-3-yl)methylene)malononitrile derivatives; A combined experimental and theoretical insightAl-Zahrani FA, Arshad MN, Asiri AM, Mahmood T, Gilani MA, El-shishtawy RM. Chemistry Central Journal, 10:13
- 2016In situ synthesis of mesoporous polyvinyl alcohol/hydroxyapatite composites for better biomedical coating adhesionHussain R, Tabassum S, Gilani MA, Ahmed E, Sharif A, Manzoor F, Shah AT, Asif A, Sharif F, Iqbal F, Siddiqi SA. Applied Surface Science, 364, 117–123
- 2015Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analoguesMahmood T, Arshad M, Gilani MA, Iqbal Z, Ayub K. J Mol Model, 21, 321
- 2015Chiral Imidazolinium Salts with TIPS Groups for the Palladium-Catalyzed α-Arylation and as Chiral Solvating AgentsGilani MA, Rais E, Wilhelm R. Synlett, 26(11), 1638-1641
- 2015Isolation, 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 ovalifoliaRahman TU, Arfan M, Mahmood T, Liaqat W, Gilani MA, Uddin G, Ludwig R, Zaman K, Choudhary MI, Khattak KF, Ayub K. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 146, 24-32
- 2015Synthesis of New Camphor Based Carbene Ligands and Their Application in a Copper Catalyzed Michael Addition with B2Pin2Koppenwallner M, Rais E, Uzarewicz-Baig M, Tabassum S, Gilani MA, Wilhelm R. Synthesis, 6(47), 789-800
- 2015First Examples of Carbene Catalyzed Allylation of BenzaldehydeTabassum S, Gilani MA, Ayub K, Wilhelm R. Journal of the Iranian Chemical Society, 12(7), 1199-1205
- 2015Synthesis, Crystal Structure, Spectroscopic and Density Functional Theory (DFT) Study of N-[3-anthracen-9-yl-1-(4-bromo-phenyl)-allylidene]-N-benzenesulfonohydrazineArshad MN, Asiri AM, Alamry KA, Mahmood T, Gilani MA, Ayub K, Birenji AHS. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 142, 364-374
- 2015Organocatalyzed solvent free an efficient novel synthesis of 2,4,5-trisubstituted imidazoles for a-glucosidase inhibition to treat diabetesYar M, Bajda M, Shahzad S, Ullah N, Ashraf M, Gilani MA, Rauf A, Shaukat A. Bioorganic Chemistry, 58, 65–71
- 2015Synthesis and DPPH scavenging assay of reserpine analogues, computational studies and in silico docking studies in AChE and BChE responsible for Alzheimer's diseaseYar M, Arshad M, Farooq A, Gilani MA, Ayub K, Ejaz A, Kumar A, Ninomiya I. Brazilian Journal of Pharmaceutical Sciences, 51(1), 53-61
- 2014DFT Studies of biphenyl derivatives, potential application as chiral dopants for liquid crystalsMahmood T, Gilani MA, Tabassum S, Khan FA, Khan AF. Journal of Chemical Society of Pakistan, 36(3), 498-502
- 2014Total phenolic content, in vitro radical scavenging and antimicrobial activities of whole plant Rumex hastatusAfzal S, Tabassum S, Gilani MA, Hussain N, Farooq R, Zahid S, Shah AT, Khan A. Science International (Lahore), 26(2), 721-727
- 2013Treatment of Tanneries waste water by ultrasound assisted electrolysis processFarooq R, Durrani M, Mahmood Q, Yaquob A, Shaukat SF, Chioma N, Farooq M, Ahmed Z, Gilani MA. Journal of Chemical Society of Pakistan, 35(3), 599-603
- 2012Potential of Arundo donax to Treat Chromium ContaminationMahmood Q, Kausar S, Raja IA, Khan A, Gilani MA, Shujaat S. Ecological Engineering, 42, 256-259
- 2012Antioxidant, antimicrobial and cytotoxicity studies of Russelia equisetiformisRiaz M, Rasool N, Bukhari IH, Shahid M, Zahoor AF, Gilani MA, Zubair M. African Journal of Microbiology, 6, 5700-5707
- 2011Antioxidant activity of various extracts and organic fractions of Ziziphus jujubaRasool N, Rizwan K, Zubair M, Gulzar T, Bukhari IH, Gilani MA, Amjad A. International Journal of Phytomedicine, 3, 346
- 2011Imidazolinium Sulfonate and Sulfamate Zwitterions as Chiral Solvating Agents for Enantiomeric Excess CalculationTabassum S, Gilani MA, Wilhelm R. Tetrahedron: Asymmetry, 22, 1632-1639
- 2008New Enantiopure Imidazolinium Carbene Ligands Incorporating Two Hydroxy Groups for Lewis Acid Catalyzed Diethyl Zinc Addition to AldehydesGilani M, Wilhelm R. Tetrahedron: Asymmetry, 19, 2346-2352
- 2006Easily Accessible Chiral Imidazolinium Salts Bearing Two Hydroxy-Containing Substituents as Shift Reagents and Carbene PrecursorsJurcik V, Gilani M, Wilhelm R. Eur. J. Org. Chem., 5103-5109
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Latest from the group
Thesis defences, invited talks, awards and visits.
Keynote
Keynote at the University of Okara
Prof. Gilani spoke on AI in chemistry and computational chemistry at a student-outreach seminar organised by the ACS chapter.
PhD defence
Dr. Palwasha Khan defends her PhD
Her work on task-specific deep eutectic solvents for separating bioethanol produced 13 publications.
Symposium
1st International Symposium on Computational Chemistry and Machine Learning
Hosted by the department, with speakers from the UK, Hungary, Bahrain and Pakistan.
PhD defence
Dr. Muhammad Ejaz defends his thesis
A DFT study of carbon-based materials for detecting COVID-19 biomarkers, with four papers along the way.
PhD
Dr. Rehana Bano completes her PhD
Nine first-author and ten co-authored papers. She is now a senior research fellow at the University of Miskolc, Hungary.
PhD defence
Dr. Junaid Yaqoob defends his PhD
He is now an assistant professor of chemistry at the University of Okara.
Keynote
Workshop on green chemistry at the University of Baltistan
Prof. Gilani was keynote speaker at the two-day workshop on green chemistry and nanotechnology in Skardu.
Visit
TÜBİTAK visiting scientists in Türkiye
Dr. Gilani and Dr. Sobia Tabassum visited Hacettepe University, Ankara, and Dokuz Eylül University, İzmir.
Visit
Research visit to ITS Surabaya, Indonesia
A visit to Institut Teknologi Sepuluh Nopember under the International Research Network Partnership Program.