|
Syed Shoaib Hassan, S. S. A. Gillani (2025).
"A comparative Hybrid-DFT study of energy-efficient Halide Perovskite under hydrostatic pressure."
Physica Scripta,
,
.
|
|
S. S. A. Gillani, I. Zeba, M. Zaman, Sana Zafar, Maryam Asghar Ali (2025).
"A DFT based theoretical exploration of hydrogen doped LiZnO3 perovskite for hydrogen storage applications."
Journal of Physics and Chemistry of Solids,
,
.
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; S. S. A. Gillani, Zainab Mushtaq, Daud Akhtar, Rabia Aslam, Safa Arshad, Ali Ahmed (2025).
"An extensive screening of unique SrHfO3 perovskite for hydrogen evaluation and excellent photocatalytic water splitting application by DFT."
Journal of Physics and Chemistry of Solids,
,
.
|
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M. Shakil, Farah Naz, Saman Yasina, Arslan Alia, M. Muddassir, S. S. A. Gillani, I. Hussain, N. Bano (2025).
"Computational investigation of newly proposed double halide perovskites Cs2GaBiX6 (X = Cl, Br and I) with enhanced optoelectronic properties for green energy harvesting and photocatalytic applications."
Journal of Physics and Chemistry of Solids,
,
.
|
|
Laiba Noor, Muhammad Roman, Zeeshan Ali Shah, S. S. A. Gillani (2025).
"Designing of Ag-MOF micro-rods decorated with AgNPs as a productive electrode material for hybrid-supercapacitors."
Materials Science and Engineering B,
,
.
|
|
Maira Mureed, S. S. A. Gillani, Zubia Kiran, M. Fayyaz, Usman Akram, Ali Ahmed (2025).
"DFT analysis of KSiO3-xHx: Exploring its hydrogen storage and emerging physical properties."
Computational Materials Science,
,
.
|
|
M. Zaman, Sana Zafar, I. Zeba, S. S. A. Gillani (2025).
"DFT assessment of KBeO3-xHx perovskites: Revealing ion substitution mechanisms for enhanced solid hydrogen storage."
International Journal of Hydrogen Energy,
,
.
|
|
Shanza Nazir, M. Shakil, Naeem Ur Rehman, S. S. A. Gillani, I. Hussain, N. Bano, Abdullah K. Alanazi (2025).
"DFT study of vacancy induced defects in functionalized Sc2C MXenes and their impact on Structural, Electronic and Optical response."
Applied Physics A,
,
.
|
|
M. Zaman, M. A. Rehman, I. Zeba, M. Shakil, S. S. A. Gillani (2025).
"Enhanced optoelectronic properties of perovskite type TlSrF3 under the influence of pressure: A DFT perspective."
Computational Condensed Matter,
,
.
|
|
Fizzah Urooj, S. S. A. Gillani, Mohammad Sultan Al-Buriahi, Talal Muhammad Althagafi, Norah Salem Alsaiari, M. Shakil (2025).
"Exploration of the impact of systematic Ta substitution on physical properties of two dimensional Mo2C MXenes: A Density Functional Theory Approach."
Journal of Electronic Materials,
,
.
|
|
Aqsa Tayyab, M. Shakil, Naeem ur Rehman, S. S. A. Gillani, Inas A. Ahmed, Mohamed Kallel (2025).
"Exploring reversible hydrogen storage capacity of Li and Na metal-decorated Sc3N2 monolayer via DFT calculations."
Journal of Energy Storage,
,
.
|
|
Arslan Ali, M. Zafar, S. S. A. Gillani, M. S. AI-Buriahi, Talal M. Althagafi, M. Shakil (2025).
"Exploring the Potential of Double Perovskites A2GaInBr6 (A = Li, Na, K) for Optoelectronic, Thermoelectric and Photocatalytic Applications."
Journal of Inorganic and Organometallic Polymers and Materials,
,
.
|
|
Tania Hashmi, Muhammad Rizwan, Muhammad Abaid Ullah, Sayed Shahbaz Ali, S. S. A. Gillani, Ali Ahmed (2025).
"Investigating storage capacity in optically active perovskite type hydrides XCaH3 (X: Na, Li and Cs) for sustainable hydrogen storage application."
Solid State communications,
,
.
|
|
Muhammad Haider Saleem, Shaista Ali, Muhammad Akhyar Farrukh, S. S. A. Gillani (2025).
"Investigating the properties of cubic and hexagonal Nd2O3 nanoparticles for Optics & Energy storage material: Experimental and DFT approach."
Solid State Communications,
,
.
|
|
Sana Zafar, Rukhsar Fatima, S. S. A. Gillani, M. Zaman, Bilal Ahmad, Daud Akhtar (2025).
"Novel MgBH3 (B = Al, Si, P, S) perovskites Predicted via DFT for high-performance solid hydrogen systems."
Materials Today Physics,
,
.
|
|
Saira Anwar, Muhammad Rafique, Muneeb Irshad, M. Isa Khan, S. S. A. Gillani, Muhammad Shakil, Muhammad Asif Nawaz, Sarmad Masood Shaheen, Mohammed A. Assiri (2025).
"Synthesis and electrochemical performance of 2D molybdenum carbide (MXene) for supercapacitor applications."
Electrochimica Acta,
,
.
|
|
Aleena Shanzy, I. Zeba, Sundas Aslam, S. S. A. Gillani, Fakiha Gulzar (2025).
"Tuning the physical properties of BaSnO3 under systematic isotropic pressure: first principles study."
Physica Scripta,
,
.
|
|
M. Ijaz Khan, Muhamad Tanveer, M. Sana Ullah Sahar, S. S. A. Gillani, S. M. Junaid Zaidi (2024).
"A comprehensive DFT study on the structural, electronic, elastic, and optical behaviour of CsPbF3 under the effect of stress."
Results in Optics,
,
.
|
|
Muhammad Ajmal Jawad, S.S.A. Gillani (2024).
"A DFT investigation of Li substitution in CsCaY3 (Y = F, Cl, Br) having admirable optoelectronic characteristics as a viable candidate for photocatalytic water splitting."
International Journal of Hydrogen Energy,
,
.
|
|
Muhammad Isa Khan, Rana Muhammad Arslan, Muhammad Shakil, S. S. A. Gillani, Saleh S Alarfaji (2024).
"Computational study of pure and lithium decorated bismuthene for detection of VOCs."
Journal of Molecular Liquids,
,
.
|
|
M. Shakil, Fizzah Urooj, Shabbir Ahmad, S. S. A. Gillani, Sultan Alomairy, Norah Salem Alsaiari, M. S. Al-Buriahi (2024).
"Computational study of systematic substitution of tungsten in two-dimensional Mo2C MXenes: Comparison of structural, electronic, optical, thermoelectric and mechanical properties."
Physica B: Condensed Matter,
,
.
|
|
Muhammad Rizwan, Hafiz Muhammad Naeem Ullah, S. S. A. Gillani, Muhammad Farman, Zahid Usman, Zia ur Rehman (2024).
"Computational systematic study of pressure driven changes in electronic, optical, elastic, mechanical, thermodynamic and thermoelectric properties of CaZrO3 for optoelectronic and thermoelectric applications."
Journal of Physics and Chemistry of Solids,
,
.
|
|
Fakiha Gulzar, Sofia Siddique, S.S.A. Gillani, Nooria Abbas, I. Zeba (2024).
"Doping Induced modulation in structural, electronic, optic, elastic and mechanical properties of RbPbF3: Insight from DFT computation."
Materials Science and Engineering B,
,
.
|
|
M. Shakil, Shahnaz Nazir, S. S. A. Gillani, Norah Salem Alsaiari, Norah Alomayrah, M. S. Al-Buriahi (2024).
"Effect on structural, electronic and optical properties of mixed functionalized two-dimensional Sc2CTxT1-x MXenes."
Physica B: Condensed Matter,
,
.
|
|
M. Shakil, Aqsa Tayyab, Beriham Basha, S.S.A. Gillani, Amel Ayari-Akari, M. S. Al-Buriahi (2024).
"Evaluation of hydrogen storage capacity of two-dimensional Sc2N MXene: A DFT study."
International Journal of Hydrogen Energy,
,
.
|
|
Sana Zafar, I. Zeba, Muhammad Zaman, M. Shakil, S. S. A. Gillani (2024).
"First principles computation of novel hydrogen-doped CsSrO3 with excellent optoelectronic properties as a potential photocatalyst for water splitting."
Physica Scripta,
,
.
|
|
Muhammad Ajmal Jawad, S. S. A. Gillani (2024).
"First-Principles computation of hydrides-perovskites XZrH3 (X = Ba, Ca and Sr): Evaluation of structural, electronic, optical and mechanical properties for hydrogen storage."
European Physical Journal Applied Physics,
,
.
|
|
M. Shakil, Sania Maqsood, M. Mudassir, M. Asghar Gadhi, S.S.A. Gillani, Islam H. EI Azab (2024).
"First-principle’s calculations to investigate structural, electronic, mechanical, optical, and thermoelectric properties of halide double perovskites K2InScX6 (X = Cl, Br, and I) for thermoelectric and optoelectronic applicationsInsight from DFT computati."
Computational and Theoretical Chemistry,
,
.
|
|
Tayyab Naseer, I. Zeba, Shafaq Arif, Fakiha Gulzar, S.S.A. Gillani (2024).
"Forecasting optical response in lieu of electronic properties of TlCaF3 via halogen substitution for UV filtration: A DFT perspective."
Molecular Simulation,
,
.
|
|
Mehreen Khan, M. Awais, Riaz , S. S. A. Gillani , Riaz Ahmad (2024).
"Impact of dopant (Mg, Be) elements on structural and optoelectronic properties of RbCaF3: GGA PBE based computational estimation."
Optical and Quantum Electronics,
,
.
|
|
; M. Shakil, Shahnaz Nazir, M. Zafar, S. S. A. Gillani, H. Elhosiny Ali (2024).
"Influence of functional group and their number of atoms on structural, electronic and optical properties of Sc2C MXenes: A DFT study."
Computational Condensed Matter,
,
.
|
|
Aqsa Manzoor, Muhammad Abaid Ullah, Muhamad Waseem Yasin, S. S. A. Gillani, Mujtaba Ikram, Muhammad Rizwan (2024).
"Investigation SrLiF3-xHx perovskites through ion replacement mechanism for advance solid hydrogen storage systems: A prediction through DFT-based calculations."
Journal of Energy Storage,
,
.
|
|
; Muhammad Roman, Uswa Zahid, Shafaq Arif, I. Zeba Israr, Joseph Sanderson, Arif Khan, S. S. A. Gillani (2024).
"Optimization of the Electrochemical Nature of Ni/Co MOF Assisted by Zn Metal Centres for Better Electrode Performance in Hybrid Devices."
Journal of Electrochemical Society,
,
.
|
|
M. Zaman, M. A. Rehman, I. Zeba, Sana Zafar, S. S. A. Gillani (2024).
"Optimized structural, electronic, optical and mechanical properties of SrTiO3-xHx for photovoltaic applications: A DFT Insight."
Molecular Physics,
,
.
|
|
Sana Zafar, I. Zeba, S.S.A. Gillani (2024).
"Probing ion substitution in NaAlO3-xHx perovskites for advanced hydrogen storage systems: A prediction through DFT."
International Journal of Hydrogen Energy,
,
.
|
|
Bilal Ahmad, Sofia Siddique, I. Zeba, Sana Zafar, M. Shakil, S. S. A. Gillani (2024).
"Semiconductor-metal transition in TlPbF3 under isotropic pressure and its impact on optical, elastic and mechanical properties: A DFT computation with HSE06."
Physica Scripta,
,
.
|
|
Sundas Aslam, I. Zeba, Aleena Shanzy, S. S. A. Gillani, Fakiha Gulzar (2024).
"Study of structural, electronic, optical and mechanical properties of PbZrO3 under stress: a DFT approach."
Molecular Physics,
,
.
|
|
Shafaq Arif, Itrooba Javaid, Zeba Israr, S. S. A. Gillani, M. S. Anwar (2024).
"Sunlight-driven degradation of water pollutants using pomegranate-synthesized CuO nanoparticles."
Materials Science and Engineering B,
,
.
|
|
M. Shakil, Sania Maqsood, Ilyas Siddique, Khadija Pervaiz, S. S. A. Gillani, Gaber A. M. Mersal, Mohamed E. Khalifa (2024).
"Theoretical investigation of structural, and mechanical stability, electronic, optical and transport behaviour of double halide perovskite K2GaBiX6 (X = Cl, Br and I) for optoelectronic applications."
Computational Condensed Matter,
,
.
|
|
Javeria Nadeem, Zubia Kiran, I. Zeba, Fakiha Gulzar, M. Awais, S. S. A. Gillani (2023).
"A detailed computational study to investigate the influence of metals (Bi, Sn, Tl) substitution on phase transition, electronic band structure and their implications on optical, elastic, anisotropic and mechanical properties of PbHfO3."
Optical and Quantum Electronics,
,
.
|
|
M. Shakil, Abdul Rehman, Ghulam Nabi, M. Tanveer, S. S. A. Gillani, M. S. Al-Buriahi, Nissren Tamam, Z. A. Alrowaili (2023).
"A theoretical investigation of two-dimensional Antimonene/ZnSe heterostructure for photocatalytic water splitting: A DFT study."
Physica B: Condensed Matter,
,
.
|
|
K. M. Katubi, M. Shakil, H. Pervaiz, S. S. A. Gillani, M. A. Gadhi, S. Ahmad, M. S. Al-Buriahi (2023).
"Comprehensive computational study of phase stability, half metallicity, elastic and thermal properties of Fe based quaternary Heusler alloys for spintronics applications."
Indian Journal of Physics,
,
.
|
|
S. S. A. Gillani, M. Awais, M. Atif, I. Zeba, Muhammad Shakil, Riaz Ahmad (2023).
"Computational investigation to explore the effects of metals (Mg, Ca, Sr) doping on phase transition, electronic band structure and their repercussions on optical, elastic and mechanical properties of BaThO3."
Physica Scripta,
,
.
|
|
S. S. A. Gillani, M. Awais, M. Atif, I. Zeba, Muhammad Shakil, Riaz Ahmad (2023).
"Computational investigation to explore the effects of metals (Mg, Ca, Sr) doping on phase transition, electronic band structure and their repercussions on optical, elastic and mechanical properties of BaThO3."
Physica Scripta,
,
.
|
|
Nooria Abbas, I. Zeba, M. Shakil, Fakiha Gulzar, Riaz Ahmad, S. S. A. Gillani (2023).
"Cubic to pseudo-cubic tetragonal phase transformation with Mg, Ca, and Be doping and its impact on optoelectronic, elastic and mechanical properties of SrHfO3."
Journal of Physics and Chemistry of Solids,
,
.
|
|
M. Ijaz Khan, S. M. Junaid Zaidi, M. Sana Ullah Sahar, S. S. A. Gillani, Mumtaz A. Qaisrani, M. Umer Farooq (2023).
"Effect of Stress on Electronic, Optical, Elastic and Mechanical Properties of Potassium Tantalum Oxide (KTaO3): A DFT Study."
Journal of Electronic Materials,
,
.
|
|
S. S. A. Gillani, Shamaz Ahmad, Saqib Jabbar, I. Zeba, M. Shakil, Waris Ali (2023).
"Enhanced structural, electronic, optical, elastic and mechanical properties of SrCeO3 with Mg and Th substitution for optoelectronic applications: A computational approach."
Materials Today Communications,
,
.
|
|
Suleman Ahmad, Saqib Jabbar, S. S. A. Gillani, Aminah Hameed, R. Ahmad, Aniqa Rani (2023).
"Excellent photocatalytic and antibacterial performance of silver and cobalt doped MnO nanoparticles."
Physica Scripta,
,
.
|
|
Muhammad Daud Rafique, M. Awais, Fakiha Gulzar, S. S. A. Gillani (2023).
"First principles computation of insulator-semiconductor-metal transition and its impact on structural, elastic, mechanical, anisotropic and optical properties of CsSrF3 under systematic static isotropic pressure."
Molecular Simulation,
,
.
|
|
M. Shakil, Iram Shehzadi, S. S. A. Gillani, M. S. Al-Buriahi, Khadijah Mohammedsaleh, Katub, Z. A. Alrowaili (2023).
"GeSe/MoS2 van der Waal heterostructure a potential photocatalyst candidate for overall water splitting: A DFT study A computational approach."
Physica B: Condensed Matter,
,
.
|
|
Muhammad Daud Rafique, S. S. A. Gillani (2023).
"Isotropic pressure induced electronic band structure of BaTiO3, SrTiO3 and CaTiO3 with its impact on structural and optical properties: ab-initio calculation."
Molecular Simulation,
,
.
|
|
Fakiha Gulzar, Sofia Siddique, I. Zeba, Muhammad Rizwan, S. S. A. Gillani (2023).
"Isotropic pressure induced structural, electronic, photocatalytic, elastic and mechanical properties of RbPbF3: GGA-PBE and HSE03 based computational estimation."
Physica Scripta,
,
.
|
|
Muhammad Shakil, Usama Inayat, Maria Ashraf, Muhammad Tanveer, S. S. A. Gillani, A. Dahshan (2023).
"Photocatalytic performance of novel zinc ferrite/copper sulfide composites for the degradation of Rhodamine B dye from wastewater using visible spectrum."
Optik,
,
.
|
|
Salma Waseem, Tahira Sittar, Zohra N. Kayani, S. S. A. Gillani, Muhammad Rafique, Muhammad Asif Nawaz, Sarmad Masood Shaheen, Mohammad A. Assiri (2023).
"Plant mediated green synthesis of zinc oxide nanoparticles using Citrus jambhiri lushi leaves extract for photodegradation of methylene blue dye."
Physica B: Condensed Matter,
,
.
|
|
Sofia Siddique, Shamaz Ahmad, I. Zeba, Fakiha Gulzar, M. Shakil, S. S. A. Gillani (2023).
"Static isotropic pressure induced semiconductor-metal transition and its impact on structural, electronic, elastic, mechanical and optical properties of SrCeO3."
The European Physical Journal Plus,
,
.
|
|
Norah Alwadai, M. Shakil, Usama Inayat, M. Tanveer, Maria Ashraf, S. S. A. Gillani, M.S. Al- Buriahi, Z. A. Alrowaili (2023).
"Unlocking the synergistic potential of peanut shell derived activated carbon-doped TiO2 for highly efficient photocatalytic removal of organic dye under visible light irradiation."
Materials Science and Engineering B,
,
.
|
|
S. M. Junaid Zaidi, M. Ijaz Khan, S. S. A. Gillani, M. Sana Ullah Sahar, Sana Ullah, Muhammad Tanveer (2022).
"A comprehensive DFT study to evaluate the modulation in the band gap, elastic, and optical behaviors of CsPbBr3 under the effect of stress."
Materials Research Express,
,
.
|
|
Muhammad Rafique, Syeda Hajra, Muhammad Bilal Tahir, S. S. A. Gillani, Muneeb Arshad (2022).
"A review on sources of heavy metals, their toxicity and removal technique using physico-chemical processes from wastewater."
Journal of Environmental Science and Pollution Research,
,
.
|
|
M. Shakil, Halima Sadia, Muhammad Isa Khan, S. S. A. Gillani, M. Asghar Gadhi, Imed Boukhis (2022).
"Determination of Structural stability, elastic, thermal and half metallic behavior of CoZrVZ (Z=Al, Ga, In, Sn) quaternary Heusler alloys: A DFT study."
Physica B: Condensed Matter,
,
.
|
|
M. Shakil, Usama Inayat, N. R. Khalid, Muhammad Tanveer, S. S. A. Gillani, N. H. Tariq, Attaullah Shah, Arshad Mahmood, A. Dahshan (2022).
"Enhanced structural, optical, and photocatalytic activity of Cd-Zn substituted cobalt ferrite for industrial wastewater treatment."
Journal of Physics and Chemistry of Solids,
,
.
|
|
M. Awais, I. Zeba, S. S. A. Gillani, M. Shakil, Muhammad Rizwan (2022).
"First-principles calculations to investigate band gap of cubic BaThO3 with systematic isotropic external static pressure and its impact on structural, elastic, mechanical, anisotropic, electronic and optical properties."
Journal of Physics and Chemistry of Solids,
,
.
|
|
S. S. A. Gillani, Iqra Ahmed, I. Zeba, M. Shakil, Riaz Ahmad (2022).
"First-principles calculations to investigate structural phase transformation to semiconductor- metal transition and their impact on optical properties in lead titanium oxynitrate."
Molecular Simulation,
,
.
|
|
M. Shakil, Usama Inayat, Muhammad Tanveer, Ghulam Nabi, S. S. A. Gillani, M. Rafique, N. H. Tariq, Attaullah Shah, Arshad Mahmood (2022).
"NiO and Ag-Cd co-doped NiO nanoparticles: photocatalytic performance for visible light driven degradation for waste water."
International Journal of Environmental Science and Technology,
,
.
|
|
Muhammad Rizwan, H. M. Naeem Ullah, S. S. A. Gillani, Sheraz Ahmad, Tariq Mahmood (2022).
"Photocatalytic and optical properties of (Mg: La) CaTiO3: Insights from first principles studies."
Journal of Physics and Chemistry of Solids,
,
.
|
|
Iqra Ilyas, Abrar Ahmad Zafar, Muhammad Naeem, Muhammad Rizwan, Zahid Usman, S. S. A. Gillani (2022).
"Pressure-Induced Elastic, Mechanical and Opto-Electronic Response of RbCdF3: A Comprehensive Computational Approach."
Journal of Physics and Chemistry of Solids,
,
.
|
|
https:/ M. Shakil, Abdul Rehman, M. I. Khan, S. S. A. Gillani, Muhammad Zafar, Muhammad Asghar Gadhi, Muhammad Rafique, Z. A. Alrowaili, Zakaria M. Mahmoud, M. S. Al-Buriahi (2022).
"Theoretical investigation of structural, topological, mechanical and thermal behavior of SrPtS and BaPtS Heusler alloys."
Physica Scripta,
,
.
|
|
Muhammad Rizwan, Waqar Azam, S. S. A. Gillani, I. Zeba, Shakil, S. S. Ali, Riaz Ahmad (2021).
"A computational study to explore the effects of copper doping concentration on phase stability, electronic band structure and optical properties of CsSrF3 fluro-perovskite."
Molecular Physics,
,
.
|
|
S. S. A. Gillani, Talat Zeeshan, Asma Maqsood, M. Shakil, Muhammad Rizwan, Riaz Ahmad, Salma Waseem (2021).
"A systematic computational study to understand the effect of metals (Mg, Ca, Sr) doping and external isotropic static pressure on phase stability, electronic band structure and optical properties of KNbO3."
Materials Science and Engineering B,
,
.
|
|
Muhammad Rizwan, Z. Khadija, Tariq Mahmood, S. S. A. Gillani, M. Isa Khan (2021).
"Alteration impact of electronic properties of c-SrTiO3 on optical response due to Ca inclusion: A DFT study."
Physica B: Condensed Matter,
,
.
|
|
M. Shakil, Halima Sadia, S. S. A. Gillani, M. Shahid, M. Rizwan, M. A. Gadhi, A. Dahshan, Hussein Alrobei (2021).
"Computation of Structural, Mechanical, Thermal, and Magnetic Characteristics of Newly Designed Quaternary Heusler Alloys CoNbCrZ (Z=Al, Ga, Si, Ge)."
Journal of Superconductivity and Novel Magnetism,
,
.
|
|
Muhammad Rizwan, Hira Hameed, Uzma Mushtaq, M. Isa Khan, S. S. A. Gillani, M. H. Farooq (2021).
"Correlation between electronic and optical responses of intrinsic and Cd-doped c-SrHfO3: A computational insight."
Physica B: Condensed Matter,
,
.
|
|
S. S. A. Gillani, Mubashra Nazir Ali, Tousif Hussain, M. Shakil, Riaz Ahmad, Urooj Shuaib, Ayesha Zia (2021).
"Cubic to tetragonal structural phase transformation in NaNbO3 with peculiar Mg and Ca doping and its repercussions on optoelectronic properties."
International Journal for Light and Electron Optics (Optik),
,
.
|
|
M. Shakil, Hafsa Arshad, Saba Aziz, S. S. A. Gillani, M. Rizwan, M. Zafar (2021).
"Determination of phase stability, half metallicity, mechanical and thermal behavior of Fe based quaternary Heusler alloys."
Journal of Alloys and Compounds,
,
.
|
|
M. Zafar, Swera Amjad, M. Shakil, S. S. A. Gillani, Hafsa Arshad, M. B. Tahir, N. H. Tariq (2021).
"Determination of structural, mechanical, thermal and magnetic properties of Cr based new quaternary Heusler alloys with GGA and GGA+U."
Physica Scripta,
,
.
|
|
S. S. A. Gillani, M. Ajmal, I. Zeba, M. Shakil, M. B. Tahir, Riaz Ahmad (2021).
"Effect of Li, K and Be doping on phase stability, band structure and optoelectronic response of SrTiO3 perovskite for semiconductor devices: A computational insight."
International Journal for Light and Electron Optics (Optik),
,
.
|
|
Muhammad Roman, S. S. A. Gillani, Sidra Farid, M. Shakil, Riaz Ahmad, Muhammad Zahir Iqbal, Mian Muhammad Faisal, Iqra Ahmed, Shahid Alam (2021).
"Exalted redox frameworks of Cu-MOF/polyaniline/RGO based composite electrodes by integrating silver nanoparticles as a catalytic agent for superior energy featured supercapatteries."
Electrochimica Acta,
,
.
|
|
M. Shakil, M. Kousar, S. S. A. Gillani, M. Rizwan, H. Arshad, M. Rafique, M. Zafar (2021).
"First principles computation of half metallicity and mechanical properties of a new series of half Heusler alloys KMnZ (Z = B, Si, Ge, As) for Spintronics."
Indian Journal of Physics,
,
.
|
|
M. Shakil, Shahzad Ahmed, I. Zeba, M. I. Khan, S. S. A. Gillani (2021).
"First principles computation of structural, electronic, magnetic and mechanical properties of new lithium based half Heusler alloys."
International Journal of Modern Physics B,
,
.
|
|
Muhammad Rizwan, I. Iqra, S. S. A. Gillani, I. Zeba, M. Shakil, Zahid Usman (2021).
"First-principles investigation of structural, electronic and optical response of SnZrO3 with Al inclusion for optoelectronic applications."
Physics of the solid-state,
,
.
|
|
M. Shakil, Halima Sadia, I. Zeba, S. S. A. Gillani, Shabbir Ahmad, M. Zafar (2021).
"First-principles study of structural, mechanical, thermal, electronic, and magnetic properties of highly spin-polarized quaternary Heusler alloys CoYVSn."
Solid State Communications,
,
.
|
|
M. Rafique, R. Tahir, N. R. Khalid, M. B. Tahir, Muneeb Irshad, S. S. A. Gillani, A. Usman, K. Shahzad, A. Mahmood Ali, Shabbir Muhammad (2021).
"Hydrothermal synthesis of an efficient and visible light responsive pure and strontium doped zinc oxide nano-hexagonal photocatalysts for photodegradation of Rhodamine B dye."
Applied Nanoscience,
,
.
|
|
Muhammad Isa Khan, Sheeza Aslam, Abdul Majid, S. S. A. Gillani (2021).
"Intercalation of lithium inside bilayer buckled Borophene: A First principles prospective."
Journal of Electrochemical Society,
,
.
|
|
Farzana Rashid, Iqra Pervaiz, Husna Malik, Zakia Kanwal, M. Rafique, S. S. A. Gillani (2021).
"Investigations on synergistic and antioxidant actions of medicinal plant-based biosynthesis of Zinc Oxide Nanoparticles against E. coli and K. pneumonia bacteria."
Combinatorial Chemistry and High Throughput Screening,
,
.
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Muhammad Rafique, Muhammad Sohaib, Rabbia Tahir, M. Bilal Tahir, N. R. Khalid, M. Shakil, S. S. A. Gillani, M. Isa Khan, Hussein Alrobei, Khurram Shahzad, Arshid Mahmood Ali, Shabbir Muhammad (2021).
"Novel, Facile and First Time Synthesis of Zinc Oxide Nanoparticles Using Leaves Extract of Citrus Reticulata for Photocatalytic and Antibacterial Activity."
International Journal for Light and Electron Optics (Optik),
,
.
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S. S. A. Gillani, Uzma Ashraf, I. Zeba, M. Shakil, M. Rafique, Riaz Ahmad, Asma Maqsood (2021).
"Phase stability, band gap engineering and optical response of Li, Be and Mg doped SrZrO3 perovskite: Theoretical perspective with GGA-PBE."
European Physical Journal Plus,
,
.
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Muhammad Rizwan, Asma Ayub, M. Shakil, Zahid Usman, S. S. A. Gillani, H. B. Jin, C. B. Cao (2021).
"Putting DFT to Trial: For the Exploration to Correlate Structural, Electronic and Optical Properties of M-Doped (M = Group I, II, III, XII, XVI) Lead Free High Piezoelectric c-BiAlO3."
Materials Science and Engineering B,
,
.
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S. S. A. Gillani, Nisar Fatima, I. Zeba, M. Shakil, R. Kiran, M. B. Tahir, Muhammad Rizwan, Riaz Ahmad, A. Jawad (2021).
"Static isotropic pressure induced ultra-wide bandgap response of NaCaF3 fluoro-perovskite and its repercussions on optical properties: Ab initio calculation."
Molecular Simulation,
,
.
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S. S. A. Gillani, A. Ejaz, M. Shakil, Tousif Hussain, Riaz Ahmad, Muhammad Rafique, Waris Ali, Khurram Shahzad, Arshad Mahmood Ali (2021).
"Stimulated band structure by external isotropic static pressure and its impact on optoelectronic properties of PbZrO3: An ab-initio calculation."
International Journal for Light and Electron Optics (Optik),
,
.
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M. Shakil, Anam Naz, I. Zeba, S. S. A. Gillani, M. Rafique, Shabbir Ahmed, M. Zafar (2021).
"Structural and Magnetic Behavior of MoS2 on Doping of Transition Metals: a DFT Study."
Journal of Superconductivity and Novel Magnetism,
,
.
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Danial Ahmad, M. Amer Khan, Arslan Mahmood, Amjad Sohail, S. S. A. Gillani (2021).
"Structural and optical properties of molybdenum oxide thin films prepared by the dip coating technique."
The European Physical Journal: Applied Physics,
,
.
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I. Zeba, Werda Batool, Asma Maqsood, M. Shakil, M. B. Tahir, Riaz Ahmad, S. S. A. Gillani (2021).
"Structural phase transformation insulator to semiconductor transition by Be/Sr doping and impact on optical properties of KMgF3 fluro-perovskite."
Molecular Physics,
,
.
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M. Shakil, Sunila Mushtaq, I. Zeba, S. S. A. Gillani, M. I. Khan, Hafsa Arshad, M. Rafique (2021).
"Structural, electronic, magnetic and thermoelectric properties of full Heusler alloys Co2YZ (Z = S, Ge, Se): A first principles calculation."
Physica B: Condensed Matter,
,
.
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Riaz Ahmad, Faiza Anjum, S. S. A. Gillani, M. Waqas Iqbal, Kanza Zafar, Uzma Ikhlaque, Sehrish Saleem, Mahrukh Naeem (2021).
"Study the effect of silver ion implantation on the structural, optical, and electrical properties of copper oxide thin films: An experimental and theoretical approach."
European Physical Journal Plus,
,
.
|
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M. Saba Aziz, S. S. A. Gillani, M. Zafar, Tahir Iqbal (2021).
"Theoretical approach to explore structural, electronic, magnetic, elastic and thermal characteristics of of Heusler alloys CoYTiZ (Z = Al, Ga, Si, Ge)."
International Journal of Modern Physics B,
,
.
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M. Zafar, Tania Abbas, M. Shakil, S. S. A. Gillani, M. Rizwan, Hafsa Arshad, Shabbir Ahmed (2021).
"Theoretical Investigations of Magnetic Properties and Mechanical Stability of Quaternary Heusler Compounds FeYCrZ (Z=Al, Ga, Ge, and Si): a Spin Gapless Semiconductor."
Journal of Superconductivity and Novel Magnetism,
,
.
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M. Rafique, Rikza Mubashar, Muneeb, S. S. A. Gillani, M. B. Tahir, N. R. Khalid, Aqsa Yasmin Shehzad, Muhammad Aamir Shehzad (2020).
"A Comprehensive Study on Methods and Materials for Photocatalytic Water Splitting and Hydrogen Production as a Renewable Energy Resource."
Journal of Inorganic and Organometallic Polymers and Materials,
,
.
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M. Rafique, Rikza Mubashar, Muneeb, S. S. A. Gillani, M. B. Tahir, N. R. Khalid, Aqsa Yasmin Shehzad, Muhammad Aamir Shehzad (2020).
"A Comprehensive Study on Methods and Materials for Photocatalytic Water Splitting and Hydrogen Production as a Renewable Energy Resource."
Journal of Inorganic and Organometallic Polymers and Materials,
,
.
|
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Ghulam Nabi, N. R. Khalid, Maria Nazir, Waseem Raza, M. B. Tahir, M. Rafique, Nafisa Malik, Ayesha Siddiqa, S. S. A. Gillani, Muhammad Rizwan, M. Shakil, Muhammad Tanveer (2020).
"Cogent Synergic Effect of TiS2/g-C3N4 Composite with Enhanced Electrochemical Performance for Supercapacitor."
Ceramics International,
,
.
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I. Zeba, N. Bashir, Riaz Ahmad, M. Shakil, M. Rizwan, M. Rafique, Farzana Rashid, S. S. A. Gillani (2020).
"Cubic to pseudo-cubic tetragonal phase transformation with lithium and beryllium doping in CaTiO3 and its impact on electronic and optical properties: DFT approach."
Bulletin of Materials Science,
,
.
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M. Rafique, Falak Shafiq, S. S. A. Gillani, M. Shakil, M. B. Tahir, Iqra Sadaf (2020).
"Eco-friendly Green and Biosynthesis of Copper Oxide Nanoparticles Using Citrofortunella microcarpa Leaves extract for Efficient Photocatalytic Degradation of Rhodamin B Dye from Textile Wastewater."
International Journal for Light and Electron Optics (Optik),
,
.
|
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I. Zeba, R. Jabeen, Riaz Ahmad, M. Shakil, M. Rafique, M. Rizwan, N. Bashir, S. S. A. Gillani (2020).
"Effect of anomalous behavior of Be-doping on structural stability, bandgap and optical properties in comparison with Mg-doped BaZrO3 perovskite: Insights from DFT calculations."
Optical and Quantum Electronics,
,
.
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S. S. A. Gillani, Riaz Ahmad, I. Zeba, Islah-u-din, M. Shakil, Muhammad Rizwan, Muhammad Rafique, M. Sarfraz, S. S. Hassan (2020).
"Effect of external pressure on structural stability, electronic structure, band gap engineering and optical properties of LiNbO3: An ab-initio calculation."
Materials Today Communications,
,
.
|
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M. Shakil, Arfan Akram, I. Zeba, Riaz Ahmad, S. S. A. Gillani, M. Asghar Gadhi (2020).
"Effect of mixed halide contents on structural, electronic, optical and elastic properties of CsSnI3-xBrx for solar cell applications: First-principles study."
Material Research Express,
,
.
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M. Rizwan, Zahid Usman, M. Shakil, S. S. A. Gillani, S. Azeem, H. B. Jin, C. B. Cao, Rana Farhat Mehmood, Ghulam Nabi, Muhammad Adnan Asghar (2020).
"Electronic and optical behaviour of Lanthanum Doped CaTiO3 Perovskite."
Material Research Express,
,
.
|
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Muhammad Rizwan, Hajra, I. Zeba, Muhammad Shakil , S. S. A. Gillani, Zahid Usman (2020).
"Electronic, structural and optical properties of BaTiO3 doped with lanthanum (La): Insight from DFT calculation."
International Journal for Light and Electron Optics (Optik),
,
.
|
|
M. Rafique, Hajra, M. Z. Iqbal, Ghulam Nabi, S. S. A. Gillani, M. B. Tahir (2020).
"Fabrication of novel perovskite oxide BaxMn1-xO3 electrode for Supercapacitors."
International Journal of Energy Research,
,
.
|
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M. Shakil, Hafsa Arshad, M. Zafar, M. Rizwan, S. S. A. Gillani, Shabbir Ahmed (2020).
"First principles computation of new series of quaternary Heusler alloys CoScCrZ (Z = Al, Ga, Ge, In): A study of structural, magnetic, elastic and thermal response for spintronic devices."
Molecular Physics,
,
.
|
|
I. Zeba, M. Ramzan, Riaz Ahmad, M. Shakil, M. Rizwan, M. Rafique, M. Sarfraz, M. Ajmal, S. S. A. Gillani (2020).
"First-principles computation of magnesium doped CaZrO3 perovskite: A study of phase transformation, bandgap engineering and optical response for optoelectronic applications."
Solid State Communications,
,
.
|
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Muhammad Rizwan, A. Khadija, I. Zeba, M. Shakil, Zahid Usman, S. S. A. Gillani (2020).
"First-principles investigation of structural modification, fine band gap engineering and optical response of La1-xBaxGaO3 for optoelectronic applications."
Applied Physics A: Materials Science & Processing,
,
.
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S. S. A. Gillani, Riaz Ahmad, Islah-u-din, M. Rizwan, M. Shakil, M. Rafique, G. Murtaza, H. B. Jin (2020).
"First-principles investigation of structural, electronic, optical and thermal properties of Zinc doped SrTiO3."
International Journal for Light and Electron Optics (Optik),
,
.
|
|
N. R. Khalid, M. Bilal, M. B. Tahir, M. Shakil, T. Iqbal, M. Rafique, Nadeem Yousaf, S. S. A. Gillani (2020).
"Interfacial coupling effect of Ag2O nanorods over MoS2 microflowers for improved photocatalytic activity."
Ceramics International,
,
.
|
|
Muhammad Isa Khan, Hafsa Arshad, M. Rizwan, S. S. A. Gillani, M. Zafar, Shabbir Ahmed, M. Shakil (2020).
"Investigation of structural, electronic, magnetic and mechanical properties of a new series of equiatomic quaternary Heusler alloys CoYCrZ (Z = Si, Ge, Ga, Al): A DFT study."
Journal of Alloys and Compounds,
,
.
|
|
M. Rafique, M. B. Tahir, Muneeb Irshad, Ghulam Nabi, S. S. A. Gillani, Tahir Iqbal, Maria Mubeen (2020).
"Novel Citrus aurantifolia Leaves Based Biosynthesis of Copper Oxide Nanoparticles for Environmental and Wastewater Purification as an Efficient Photocatalyst and Antibacterial Agent."
International Journal for Light and Electron Optics (Optik),
,
.
|
|
M. Rafique, Rabia Tahir, S. S. A. Gillani, M. B. Tahir, M. Shakil, Tahir Iqbal, M. O. Abdellahi (2020).
"Plant mediated green synthesis of zinc oxide nanoparticles from Syzygium Cumini for seed germination and wastewater purification."
International Journal of Environmental Analytical Chemistry,
,
.
|
|
M. B. Tahir, Tasmia Nawaz, Ghulam Nabi, M. Sagir, M. Aamir Shehzad, Aqsa Yasmin, Sajjad Hussain, M. Pervaiz Bhatti, Adeel Ahmed, S. S. A. Gillani (2020).
"Recent advances on photocatalytic nanomaterials for hydrogen energy evolution in sustainable environment."
International Journal of environmental Analytical Chemistry,
,
.
|
|
I. Zeba, R. Kiran, M. Shakil, M. Rafique, Riaz Ahmad, S. S. A. Gillani (2020).
"Study the effect of magnesium doping concentration on structural and optoelectronic response of NaCa1-xMgxF3 fluro-perovskite: First-principles computation."
International Journal for Light and Electron Optics (Optik),
,
.
|
|
https://doi. S. S. A. Gillani, Musaddaq Mukhtar, I. Zeba, M. Shakil, Tousif Hussain, Riaz Ahmad (2020).
"Systematic study of phase transformation, wide to narrow electronic band transition and optical properties of Barium Zirconium Oxynitrate: Ab initio calculation."
Molecular Physics,
,
.
|
|
Shabbir Ahmed, M. Shakil, Muhammad Zafar, I. Zeba, Riaz Ahmad, S. S. A. Gillani (2020).
"Theoretical investigation of structural, mechanical, electronic and thermal behavior of platinum group metals and their intermetallic alloys PtRhX (X = Pd, Ir, Os, Ru)."
Physica B: Condensed Matter,
,
.
|
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M. Zafar, Halima Sadia, M. Rizwan, Hafsa Arshad, Shabbir Ahmed, S. S. A. Gillani, Islah-u-din, Cao Chuan Bao, Xiao-Ping Wei, M. Shakil (2020).
"Theoretical study of the structural, electronic and magnetic properties of equiatomic quaternary CoTcCrZ (Z = Si, Ge, P) Heusler alloys."
Chinese Journal of Physics,
,
.
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; Muhammad Rizwan, Rabia Bibi, Tariq Mahmood, Imran Aslam, S. S. A. Gillani, Hai Boa Jin, Chuan Bao Cao, Zahid Usman, Ahmad Maqsood (2019).
"Band gap modulation effect on electronic and optical properties in PbTiO3 under stress: a DFT study."
Eur. Phys. J. Appl. Phys.,
,
.
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|
; S. A. Gillani, Riaz Ahmad, Muhammad Rizwan, Muhammad Rafique, Ghulam Ullah, C. B. Cao, H. B. Jin (2019).
"Effect of magnesium doping on band gap and optical properties of SrZrO3 perovskite: A first-principles study."
International Journal for Light and Electron Optics (Optik),
,
.
|
|
M. Rizwan, Maida Anwar, Zahid Usman, M. Shakil, S. S. A. Gillani, H. B. Jin, C. B. Cao, Uzma Mushtaq (2019).
"Implementation of Magnesium Doping in SrTiO3 for Correlating Electronic, Structural and Optical Properties: A DFT Study."
Chinese Journal of Physics,
,
.
|
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M. Rafique, Javeria Jahangir, Bilal Ahmad Zafar Amin, M. Bilal Tahir, Ghulam Nabi, M. Isa Khan, N. R. Khalid, S. S. A. Gillani and Iqra Sadaf (2019).
"Investigation of Photocatalytic and Seed Germination Effects of TiO2 Nanoparticles Synthesized by Melia azedarach Leaf Extract."
Journal of Inorganic and Organometallic Polymers and Materials,
,
.
|
|
M. Sarfraz, S. Noureen, G. Abbas, I. Zeba, M. Jamil, S. S. A. Gillani (2019).
"Proton firehose instability: An interplay of thermal core and non-thermal halo protons."
AIP advances,
,
.
|
|
S.S.A. Gillani, Riaz Ahmad, I. Zeba, Islah-u-din, Muhammad Rizwan, Muhammad Rafique, Muhammad Shakil, Saqib Jabbar, Muhammad Siddique (2019).
"Structural stability of SrZrO3 perovskite and improvements in electronic and optical properties by Ca and Ba doping for optoelectronic applications: A DFT approach."
Philosophical Magazine, Part B: Condensed Matter Physics,
,
.
|
|
; M. Shakil, Sharjeel Hassan, Hafsa Arshad, M. Rizwan, S. S. A. Gillani, M. Rafique, M. Zafar, S. Ahmed (2019).
"Theoretical investigation of structural, magnetic and elastic properties of half Heusler LiCrZ (Z = P, As, Bi, Sb) alloys."
Physica B: Condensed Matter,
,
.
|
|
M. Shakil, Sharjeel Hassan, Hafsa Arshad, M. Rizwan, S. S. A. Gillani, M. Rafique, M. Zafar, S. Ahmed (2019).
"Theoretical study of structural, electronic and magnetic properties of equiatomic quaternary CoPdCrZ (Z = Si, Ge, P) Heusler alloys."
Modern Physics Letters B,
,
.
|
|
Hafsa Arshad, M. Zafar, S. Ahmad, M. Rizwan, M. I. Khan, S. S. A. Gillani, C. B. Cao and M. Shakil (2019).
"Theoretical study of structural, electronic and magnetic properties of equiatomic quaternary CoPdCrZ (Z = Si, Ge, P) Heusler alloys."
Modern Physics Letters B,
,
.
|
|
Muhammad Rafique, Ahson Jabbar Shaikh, Reena Rasheed, M. B. Tahir, S. S. A. Gillani, Arslan Usman, Muhammad Imran, Ali Zakir, Zia Ul Haq Khan and Faiz Rabbani (2018).
"Aquatic Biodegradation of Methylene Blue by Copper Oxide Nanoparticles Synthesized from Azadirachta indica Leaves Extract."
Journal of Inorganic and Organometallic Polymers and Materials,
,
.
|
|
M. B. Tahir, M. Rafique, M. Isa Khan, A. Majid, F. Nazar, M. Sagir, S. S. A. Gillani, M. Farooq, A. Ahmed (2018).
"Enhanced photocatalytic hydrogen energy production of g‐C3N4‐WO3 composites under visible light irradiation."
International Journal of Energy Research,
,
.
|
|
S. S. A. Gillani, P. Häussler (2018).
"Enhancement of phase stability by the Manganese in Al60-xMnxCu40."
J. Non-Crystalline Solids,
,
.
|
|
S. S. A. Gillani, J. Rauchhaupt, P. Häussler (2016).
"On the emergence of structure and transport properties in (Al50Mn50)100-xCux."
Journal of Non-Crystalline Solids,
,
.
|
|
S. S. A. Gillani, S. Schulze, P. Häussler (2016).
"Scenarios of structure stabilization and their cooperations in Al100-xMnx."
Journal of Non-Crystalline Solids,
,
.
|
|
M. Stiehler, S. Kaltenborn, S. S. A. Gillani, P. Pudwell, H. C. Schneider, and P. Häussler (2015).
"Plasma resonance of binary amorphous and crystalline Al-transition metal alloys: experiments and ab initio calculations."
Journal of Electron Spectroscopy and Related Phenomena,
,
.
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|
S. S. A. Gillani, N. L. Tsintsadze, H. A. Shah, M. Razzaq (2010).
"Instabilities and generation of quasi-stationary magnetic field by the interaction of relativistically intense electromagnetic wave with plasmas."
Physics of Plasmas,
,
.
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