Publications

A comprehensive list of research publications, conference papers, and academic contributions

This page contains a comprehensive list of my research publications, including peer-reviewed journal articles, conference papers, and other academic contributions. Each publication represents a step forward in our understanding of computational physics and its applications.

My research has been published in leading international journals and presented at prestigious conferences worldwide. I am committed to open science and making research accessible to the global scientific community.

Publication Statistics

201
Total Publications
4
Publications This Year
12+
Years Active in Research
100+
Collaborations

Recent Publications

Engineering nonlinear optical responses in butterfly-shaped dibenzanthracene PAHs: A comparative evaluation across gas, implicit, and COSMO solvation frameworks

Journal of Molecular Liquids (2026)

Kaifi, I., Maryam, K., Muhammad, S., Bibi, S., urRehman, S., Chaudhry, A.R., Alarfaji, S.S., Al-Sehemi, A.G.

DOI: 10.1016/j.molliq.2025.129130

Exploring the multifaceted properties of Cs2LiBiX6 (X = F, Br) perovskites for next generation optoelectronic devices

Chemical Physics (2026)

Nannu, M.M.A., Uddin, M.S., Pramanik, M.R.H., Alharbi, A.M., Badi, N., Chaudhry, A.R., Irfan, A., Rahman, M.F.

DOI: 10.1016/j.chemphys.2025.113051

Probing the role of fluorination in dithienopyrrole-benzothiadiazole donor-acceptor copolymers: Experimental and computational perspectives

Journal of Photochemistry and Photobiology A Chemistry (2026)

Alqurashy, B.A., Alharbi, O., Muhammad, S., Chaudhry, A.R., Iraqi, A.

DOI: 10.1016/j.jphotochem.2025.116641

Role of halide substitution in K2SiX6 (X = F, cl, Br) perovskites: first-principles insights for sustainable solar cell materials

Chemical Physics (2026)

Rahman, M.F., Shifa, S.-E.-A., Al Galib, T., Irfan, A., Chaudhry, A.R., Rahman, M.A., Hossain, M.F.

DOI: 10.1016/j.chemphys.2025.112964

Optical, mechanical, and transport properties of selenium-based argyrodites

Computational Condensed Matter (2025)

Muhammad Ibrar, Aijaz Rasool Chaudhry, Khan Zeb Khan, Fazal Dayan, Shahab Ud Din, Muhammad Awais Jehangir, Abid Iqbal, G. Murtaza

DOI: 10.1016/j.cocom.2025.e01121

Comprehensive investigation of structural, electronic, optical, mechanical and thermoelectric properties of KCu3SnSe4 and RbCu3SnSe4: A density functional theory study

International Journal of Modern Physics C (2025)

Zahid, T., Batool, K., Saeed, M., Chaudhry, A.R., Shuangyi, M., Shtaiwi, A., Mousa, A.A., Alawaideh, Y.M.

DOI: 10.1142/S0129183125501591

Study of optical and nonlinear optical properties of symmetric/asymmetric benzo[d]oxazole derivatives under gas and solvent solute interaction models

Computational and Theoretical Chemistry (2025)

Muhammad, S., Sameena, Fatima, T., Bibi, S., urRehman, S., Al-Sehemi, A.G., Chaudhry, A.R.

DOI: 10.1016/j.comptc.2025.115326

Hybrid Modeling and Optimization of Cs2SiBr6 Perovskite Solar Cells Using DFT, Machine Learning, and SCAPS-1D Simulation

Advanced Theory and Simulations (2025)

Islam, M.R., Hossain, M.F., Kareem, M., Rahman, M., Galib, T.A., Irfan, A., Chaudhry, A.R., Rahman, M.F.

DOI: 10.1002/adts.202501685

Optimizing Core Modifications for High-Performance D-A-D Molecular Systems: a Multi-Faceted Study on NLO Properties, Solvent Effects, Charge Transfer, and Photovoltaic Efficiency

Advanced Theory and Simulations (2025)

Kaifi, I., Muhammad, S., Bibi, S., urRehman, S., Kalam, A., Chaudhry, A.R., Alarfaji, S.S., Al-Sehemi, A.G.

DOI: 10.1002/adts.202500169

Computational design of Na2LiXF6 (X = Al, Ga, In, Tl) alkali halide perovskites for emerging optoelectronic technologies

Solid State Sciences (2025)

Tasdid, M.M., Pramanik, M.R.H., Chaudhry, A.R., Irfan, A., Badi, N., Rahman, M.F.

DOI: 10.1016/j.solidstatesciences.2025.108133

Synergistic impact of organic and inorganic features in carborane hybrids for nonlinear optics and solvent-tunable properties

Dalton Transactions (2025)

Kaifi, I., Muhammad, S., Ahmad, A., Bibi, S., Chaudhry, A.R., Algarni, H., Al-Sehemi, A.G.

DOI: 10.1039/d5dt00635j

Hydrazones derivatives from halo-pyridinol: Synthesis and DFT-based theoretical exploration

Kuwait Journal of Science (2025)

Assiri, M.A., Suleman, M., Ibrahim, M., Bokhari, T.H., Hussain, A., Chaudhry, A.R., Mehwish, I., Nawaz, R., Kanwal, P., Rasool, F.

DOI: 10.1016/j.kjs.2025.100375

Optimizing nonlinear optical and photovoltaic performance in butterfly-shaped carbazole vs. borole derivatives: An implicit and explicit solvents-driven approach

Journal of Molecular Graphics and Modelling (2025)

Fatima, S., Muhammad, S., Adnan, M., Kumar, S., Chaudhry, A.R., Alexandar, A.

DOI: 10.1016/j.jmgm.2025.109043

Computational insights into lead-free K2RbBiX6 (X = F, Cl, Br, I) halide perovskites for next-generation optoelectronic applications

Computational Condensed Matter (2025)

Rahman, M.F., Jahan, N., Al Galib, T., Irfan, A., Chaudhry, A.R., Al-Qaisi, S., Hossain, M.F.

DOI: 10.1016/j.cocom.2025.e01099

Synthesis And Photovoltaic Performance of Carbazole (Donor) Based Photosensitizers in Dye-Sensitized Solar Cells (DSSC): A Review

Topics in Current Chemistry (2025)

Munir, R., Zahoor, A.F., Anjum, M.N., Nazeer, U., Haq, A.U., Mansha, A., Chaudhry, A.R., Irfan, A.

DOI: 10.1007/s41061-024-00488-3

Impact of CdTe BSF layer on enhancing the efficiency of MoSe2 solar cell

Journal of Optics India (2025)

Rahman, N., Bakkar, A., Haque, M.D., Al Ahmed, S.R., Rahman, M.H., Irfan, A., Chaudhry, A.R., Rahman, M.F.

DOI: 10.1007/s12596-024-01855-5

Performance assessment and machine learning-driven optimization of Ca3NBr3-based bifacial perovskite solar cells: improving VOC via HTL and charge transport layer analysis

Materials Science and Engineering B (2025)

Shimul, A.I., Biswas, B.C., Ghosh, A., Awwad, N.S., Chaudhry, A.R.

DOI: 10.1016/j.mseb.2025.118600

Convergent Synthesis, Kinetics, and Computational Studies of Indole(Phenyl)Triazole Bi-Heterocycles Modified With Propanamides as Elastase Inhibitors

Chemistry and Biodiversity (2025)

Shakila, Abbasi, M.A., Aziz-ur-Rehman, Siddiqui, S.Z., Nazir, M., Muhammad, S., Raza, H., Shah, S.A.A., Shahid, M., Chaudhry, A.R., Kim, S.J.

DOI: 10.1002/cbdv.202401806

Synthesis, characterization, and catalytic applications of gold nanoparticles endowed in poly(N-isopropylmethacrylamide) nanogels

Journal of Molecular Liquids (2025)

Sajid, I., Hassan, A., Wu, W., Zhang, J., Munawar, K.S., Irfan, A., Chaudhry, A.R., Farooqi, Z.H., Begum, R.

DOI: 10.1016/j.molliq.2025.127890

Investigation of Magnetic Stability, Structural, Elastic, Thermal, and Magneto-Electronic Properties of Transition Metal (TM) Based Thiospinel Sulphides FeTM2S4 (TM = Mn, Co, Ni) for Sustainable Energy Solutions

Journal of Superconductivity and Novel Magnetism (2025)

Bashir, T., Khouqeer, G.A., Ullah, H., AbdelAll, N., Chaudhry, A.R., Murtaza, G.

DOI: 10.1007/s10948-025-06994-9

Quantum Chemical Prediction of Nonlinear Optical and Photovoltaic Properties in Linear and Bent Configurations of Carbazole/Borole Derivatives

Arabian Journal for Science and Engineering (2025)

Bibi, S., Sameena, Muhammad, S., urRehman, S., Chaudhry, A.R., Al-Sehemi, A.G., Hussain, S., Talib, S.H.

DOI: 10.1007/s13369-024-09235-8

Development and characterization of Ag3AuSe2-based hybrid perovskite solar cells with chalcogenide ETLs and CFTS HTL

Optics Express (2025)

Selim Reza, M.D., Ghosh, A., Asghar, S., Kumar, Y.A., Chaudhry, A.R., Roy, A.K., Shafikul Hasan, M.D., Sunny, M.A.U., Al Imran, M.D.

DOI: 10.1364/OE.562952

Synthesis, spectral, crystal structure, linear and NLO properties of quinoline Schiff base: Combined experimental and DFT calculations

Journal of Molecular Structure (2025)

A․, F.E., Munusamy, S., N․, S., Shanmugam, R., Muhammad, S., Chaudhry, A.R., Lakkaboyana, S.K., Trilaksana, H., Kalla, R.M.N., Lee, J., Seepana, P.

DOI: 10.1016/j.molstruc.2024.140781

Investigation of pressure-driven band gap variation and the physical characteristics of Ba3SbX3 (X = F, Cl) perovskite for potential optoelectronic applications

Optics Express (2025)

Haque, M.M., Shimul, A.I., Ghosh, A., Awwad, N.S., Chaudhry, A.R.

DOI: 10.1364/OE.566477

A comprehensive investigation involving numerous HTL and ETL layers to design and simulate high-efficiency Ca3AsI3-based perovskite solar cells

Inorganic Chemistry Communications (2025)

Reza, M.S., Ghosh, A., Gassoumi, A., Hasan, M.R., Shahjalal, M., Yahia, A.K.M., Reza, M.S., Prodhan, R.K., Islam, M.M., Talukder, M.J., Chaudhry, A.R., Akter, M.M.

DOI: 10.1016/j.inoche.2024.113647

Quantum chemical prediction of nonlinear optical properties in Benzoxazine derivatives with symmetrical double acceptors: Insights from gas-phase, implicit solvent, and dynamics frequency studies

Journal of Nonlinear Optical Physics and Materials (2025)

Sameena, Muhammad, S., Al-Sehemi, A.G., Chaudhry, A.R., Alexandar, A., Siddeeg, S.M.

DOI: 10.1142/S0218863525500377

Enhancement of sulfide-based absorber and charge transport layer solar cell performance using machine learning and the SCAPS-1D simulator

Physical Chemistry Chemical Physics (2025)

Ghosh, A., Dey, N.L., Moumita, M., Talukder, M.J., Habibullah, A.A., Prodhan, R.K., Uz Zaman, M.T., Islam, M.M., Chaudhry, A.R., Aktarujjaman, M.

DOI: 10.1039/d5cp01664a

The Optical and Photocatalytic of X2CdS4 (X = Sc, Y) Spinels Under Pressure Variation

Journal of Inorganic and Organometallic Polymers and Materials (2025)

Noor, Z., Murtaza, G., Jehangir, M.A., Chaudhry, A.R.

DOI: 10.1007/s10904-025-03985-0

Molecular Tailoring by Furan and Thiophene Heterocycles to Optimize Nonlinear Optical and Photovoltaic Efficiency

Journal of Photochemistry and Photobiology A Chemistry (2025)

Muhammad, S., Bibi, J., Alqurashy, B.A., Alarfaji, S.S., Kalam, A., Chaudhry, A.R., Al-Sehemi, A.G.

DOI: 10.1016/j.jphotochem.2025.116496

A first-principles investigation of XZn2Si2 (X = Ca, Sr, Ba) Zintl compounds: structural, elastic, electrical, optical and thermoelectric properties

Zeitschrift Fur Naturforschung Section A Journal of Physical Sciences (2025)

Zaman, K., Khan, A., Ismail, M., Abualnaja, K.M., Chaudhry, A.R.

DOI: 10.1515/zna-2024-0168

Quantum chemical study of new oxadiazoles as efficient optical and nonlinear optical and photovoltaic materials under gas, PCM and COSMO solvent effects

Optics and Laser Technology (2025)

Bibi, S., Bibi, J., Muhammad, S., urRehman, S., Adnan, M., Kaifi, I., Chaudhry, A.R.

DOI: 10.1016/j.optlastec.2024.112099

Enhancing RbSnBr3 perovskite solar cells performances: machine learning-driven optimization of active layers and electron transport materials using SCAPS-1D

European Physical Journal Plus (2025)

Reza, M.S., Moumita, M., Ghosh, A., Bappy, M.A., Rahman, A., Reza, M.S., Apu, K.U., Chaudhry, A.R., Imran, M.A., Alam, K.

DOI: 10.1140/epjp/s13360-025-06937-2

The optical and electronic properties of double perovskite A2ScBiO6 (A = Sr, Ba): A first principles study

International Journal of Modern Physics C (2025)

Khattak, R., Khan, S.H., Murtaza, G., Chaudhry, A.R.

DOI: 10.1142/S0129183126500439

Multi-step synthesis, kinetics and in silico explorations of indole-Phenyl-1,2,4-triazole Bi-heterocyclic hybrids unified with 3-substituted benzamides as elastase inhibitors

Journal of Molecular Structure (2025)

Shakila, Abbasi, M.A., Aziz-ur-Rehman, Siddiqui, S.Z., Nazir, M., Muhammad, S., Raza, H., Shah, S.A.A., Shahid, M., Chaudhry, A.R., Kim, S.J.

DOI: 10.1016/j.molstruc.2024.140192

A new exploration of the impact of different wide-bandgap S-chalcogenides Electron Transport Layers (ETL) on the performance of BaSi2-based solar cells

Emergent Materials (2025)

Rahman, M.F., Shanto, M.A.B., Ali, M.A., Marasamy, L., Benami, A., Chaudhry, A.R., Irfan, A.

DOI: 10.1007/s42247-024-00821-y

Recent Advances in the Chemistry of Morita–Baylis–Hillman (MBH) Carbonates: A Review

Journal of Heterocyclic Chemistry (2025)

Ashraf, R., Zahoor, A.F., Ahmad, S., Hussain, S.M., Parveen, B., Khan, S.G., Nazeer, U., Mansha, A., Chaudhry, A.R., Irfan, A.

DOI: 10.1002/jhet.70058

Experimental Synthesis and DFT Analysis of Two D–A Copolymers Based on Dithienopyrrole-Benzothiadiazole Dicarboxylic Imides: Electrochemical and Nonlinear Optical Properties

Journal of Applied Polymer Science (2025)

Alqurashy, B.A., Murad, A.R., Muhammad, S., Chaudhry, A.R.

DOI: 10.1002/app.70142

Multidimensional analysis of K2NaBiF6: A lead-free halide for green optoelectronic technologies

Computational Condensed Matter (2025)

Rahman, M.F., Pramanik, M.R.H., Hossain, M.F., Galib, T.A., Rahman, M.A., Chaudhry, A.R., Irfan, A.

DOI: 10.1016/j.cocom.2025.e01160

A review on the sulfur ylide-mediated Corey–Chaykovsky reaction: a powerful approach to natural product synthesis

Rsc Advances (2025)

Ammara, Mansha, A., Khan, S.G., Zahoor, A.F., Saif, M.J., Parveen, B., Saeed, M.A., Chaudhry, A.R., Irfan, A., Abbas, M.

DOI: 10.1039/d5ra04921k

Ring opening of epoxides: a facile approach towards the synthesis of polyketides and related stereoenriched natural products: a review

Molecular Diversity (2025)

Hanif, M., Mansha, A., Ali, K.G., Saeed, M.A., Mahmood, S., Chaudhry, A.R., Irfan, A., Mushtaq, A., Zahoor, A.F.

DOI: 10.1007/s11030-024-11057-7

First principles study of elastic and acoustic properties of new chloride perovskites

International Journal of Modern Physics C (2025)

Ullah, A., Chaudhry, A.R., Iqbal, A., Saeed, M., Murtaza, G.

DOI: 10.1142/S0129183125500135

Next-generation dual absorber solar cell design with Ca3AsI3 and Sr3PBr3 perovskites and MoO3 HTL achieves superior efficiency above 29%

Energy Advances (2025)

Islam, S., Chy, J.I., Das Ria, D., Bakkar, A., Hossain, M.F., Irfan, A., Chaudhry, A.R., Rahman, M.F.

DOI: 10.1039/d5ya00137d

Asymmetric Mannich reaction enabled synthesis of alkaloids

Molecular Diversity (2025)

Fatima, S., Mansha, A., Khan, S.G., Hussain, S.M., Parveen, B., Zahoor, A.F., Mushtaq, A., Ashraf, R., Chaudhry, A.R., Irfan, A.

DOI: 10.1007/s11030-025-11341-0

Simulation and machine learning driven optimization of Rb2SnBr6-based lead-free perovskite solar cells using diverse ETLs for enhanced photovoltaic performance

Materials Advances (2025)

Reza, M.S., Ghosh, A., Shimul, A.I., Nabil, S.H., Akter, M., Chaudhry, A.R., Sobuj, D.R., Anil Kumar, Y., Biswas, S., Alam, K., Maqsood, M.

DOI: 10.1039/d5ma00955c

Half-Metallic Ferromagnetism in UCu2X2 (X = P, As) Zintl Compounds: Exploring the Magnetic Stability, Electronic Structure, Exchange Interactions, and Implications for Next-Generation Storage Technologies

Journal of Superconductivity and Novel Magnetism (2025)

Yasin, S., Alshahrani, D.O., Ullah, H., Chaudhry, A.R., Murtaza, G.

DOI: 10.1007/s10948-025-06983-y

Numerical Modeling and Machine Learning-Assisted Analysis of Ultra-Thin CuSbS2 Solar Cells Incorporating SnS2 ETL and V2O5 BSF Layers

Journal of Inorganic and Organometallic Polymers and Materials (2025)

Monnaf, M.A., Ghosh, A., Shimul, A.I., Hossain, Q., Ferdoush, L., Buian, M.F.I., Roy, A.K., Ahmed, S., Rahman, M.M., Dey, N.L., Chaudhry, A.R., Al Imran, M.

DOI: 10.1007/s10904-025-03969-0

Bandgap tuning of RbCaBr3 using hydrostatic pressure: First-principles insight to explore its electronic, physical, thermophysical, and mechanical properties

Optics Communications (2025)

Barman, P., Ghosh, A., Mugdho, A.S., Chaudhry, A.R.

DOI: 10.1016/j.optcom.2025.131899

Studies of using RbPbBr3 and AgCdF3 as double absorber layer in solar cell to enhance the efficiency up to 31%

Optics Communications (2025)

Reza, M.S., Ghosh, A., Imran, M.A., Aktarujjaman, M., Bappy, M.A., Roy, A.K., Rahim, M.I.I., Al-Wasidi, A.S., Al-Humaidi, J.Y., Chaudhry, A.R.

DOI: 10.1016/j.optcom.2025.131880

Halide-dependent modulation of electronic and optical properties in K2SbAuX6 (X=F, Cl) lead-free perovskites

International Journal of Modern Physics B (2025)

Rahman, Md.F., Habib, A., Hossain, Md.F., Badi, N., Rahman, M.A., Chaudhry, A.R., Irfan, A.

DOI: 10.1142/S021797922550290X

Convergent Synthesis, Kinetics and Computational Comprehensions of Indole- (Phenyl)triazole Bi-heterocycles Amalgamated with Propanamides as Elastase Inhibitors

Research Square (2024)

Shakila, S., Abbasi, M.A., Rehman, A.-U., Siddiqui, S.Z., Nazir, M., Muhammad, S., Raza, H., Ali Shah, S.A., Shahid, M., Chaudhry, A.R., Kim, S.J.

DOI: 10.21203/rs.3.rs-4361622/v1

Molecular level interaction, HOMO-LUMO, MEP, UV–Vis, Hirshfeld, topological analysis, and in-vitro of isoflavones from Eremostachys Vicaryi Benth. Ex Hook. f.

Journal of Molecular Structure (2024)

Irfan, A., Imran, M., Khalid, N., Ahmad, M., Chaudhry, A.R., Hussien, M., DaifAllah, S.Y., Al-Sehemi, A.G., Almalki, H.D., Qayyum, M.A., Saral, A., Manikandan, A., Muthu, S.

DOI: 10.1016/j.molstruc.2024.137581

Exploring the impact of heterocyclic bridges for tuning the amplitudes of Nonlinear optical properties under Gas, IEFPCM and COSMO solvent models

Journal of Molecular Liquids (2024)

Muhammad, S., Ahmad, A., Bibi, S., urRehman, S., Al-Sehemi, A.G., Alarfaji, S.S., Rasool Chaudhry, A.

DOI: 10.1016/j.molliq.2024.126046

Surface-active and templated biocarbon derived from Pluronic F-127 and heteroatom-doped sucrose and its WO3 composites with enhanced pseudocapacitance for uranium electrosorption

Journal of Environmental Chemical Engineering (2024)

Shuang, M., Shehzad, H., Zhou, L., Liu, Z., Ouyang, J., Sharif, A., Farooqi, Z.H., Ahmed, E., Xu, L., Irfan, A., Chaudhry, A.R.

DOI: 10.1016/j.jece.2024.112631

A new design and optimization of SnSe-based dual absorber solar cell with efficiency above 28%

Journal of Nanoparticle Research (2024)

Sultana, B., Rahman, M.M., Harun-Or-Rashid, M., Haque, M.D., Irfan, A., Chaudhry, A.R., Rahman, M.F.

DOI: 10.1007/s11051-024-06085-1

Improving the efficiency of a CIGS solar cell to above 31% with Sb2S3 as a new BSF: a numerical simulation approach by SCAPS-1D

Rsc Advances (2024)

Rahman, M.F., Chowdhury, M., Marasamy, L., Mohammed, M.K.A., Haque, M.D., Al Ahmed, S.R., Irfan, A., Chaudhry, A.R., Goumri-Said, S.

DOI: 10.1039/d3ra07893k

Yamaguchi esterification: a key step toward the synthesis of natural products and their analogs—a review

Frontiers in Chemistry (2024)

Munir, R., Zahoor, A.F., Anjum, M.N., Mansha, A., Irfan, A., Chaudhry, A.R., Irfan, A., Kotwica-Mojzych, K., Glowacka, M., Mojzych, M.

DOI: 10.3389/fchem.2024.1477764

DFT insights for structural, opto-electronic, thermodynamic and transport characteristics of Tl2TeX6 (X = At, Br, Cl, I) double perovskites for low-cost solar cell applications

Inorganic Chemistry Communications (2024)

Abbas, Z., Iram, N., Aslam, M., Parveen, A., Al-Qaisi, S., Muhammad, S., Rasool Chaudhry, A.

DOI: 10.1016/j.inoche.2024.112293

Optical and Transport Properties of Novel X2bagcl6 (Where K, Rb, Cs, and B = Sc, Y) Double Pervoskites

Ssrn (2024)

Jehangir, M.A., Murtaza, G., Chaudhry, A.R., Khan, K.A., Albaqami, M.D., Israr, N., Shah, S.H., Ibrar, M.

DOI: 10.2139/ssrn.4844866

Exploring the multifaceted properties of zinc-doped nanocrystalline calcium chromite: A comprehensive investigation into structural, morphological, optical, and magnetic behavior

Solid State Sciences (2024)

Saeed, M., Chaudhry, A.R., Batool, K.

DOI: 10.1016/j.solidstatesciences.2024.107618

Synthesis, Characterization, and Biological Activity Using Computational Study of Synthesized Monocyclic Β-Lactam Ligands

Research Square (2024)

Shweta, Muhammad, S., Mishra, M.K., Chaudhry, A.R., Ahmad, K.

DOI: 10.21203/rs.3.rs-4365126/v1

A novel design and optimization of Si based high performance double absorber heterojunction solar cell

Materials Science and Engineering B (2024)

Sultana, B., Ferdous Rahman, M., Chandra Roy, A., Masum Mia, M., Al Ijajul Islam, M., Irfan, A., Rasool Chaudhry, A., Dulal Haque, M.

DOI: 10.1016/j.mseb.2024.117360

Insights into novel MAX phases based on Mo2SiX (X = C, N) from first-principles calculations

Materials Today Communications (2024)

Ul Haq, B., Kim, S.-H., Ahmed, R., Tahir, S.A., Khadka, I.B., Chaudhry, A.R., Shah, Z.A.

DOI: 10.1016/j.mtcomm.2024.110565

Yolk-shell smart polymer microgels and their hybrids: fundamentals and applications

Rsc Advances (2024)

Sajid, I., Hassan, A., Begum, R., Zhou, S., Irfan, A., Chaudhry, A.R., Farooqi, Z.H.

DOI: 10.1039/d4ra00035h

Designing of halogenated and traditional donor–acceptors composites for high-performance nonlinear optical applications

Chemical Papers (2024)

Sarwar, F., Saeed, S.A., Althobiti, R.A., Muhammad, S., Al-Sehemi, A.G., Alarfaji, S.S., Algarni, H., Chaudhry, A.R.

DOI: 10.1007/s11696-024-03710-0

Optical and transport properties of novel X2BAgCl6 (where X = K, Rb, Cs, and B = Sc, Y) double perovskites

Materials Science and Engineering B (2024)

Saeed, M., Jehangir, M.A., Murtaza, G., Chaudhry, A.R., Khan, K.A., Albaqami, M.D., Israr, N., Shah, S.H., Ibrar, M.

DOI: 10.1016/j.mseb.2024.117556

Exploring the physical behavior of surface-functionalized two-dimensional Tungsten carbide/nitride MXenes

Ceramics International (2024)

Ul Haq, B., Kim, S.-H., Ahmed, R., Taib, M.F.M., Rasool Chaudhry, A., Seddik, T., Laref, A.

DOI: 10.1016/j.ceramint.2023.12.154

Tailoring the donor moieties in TPA-based organic dyes for efficient photovoltaic, optical and nonlinear optical response properties

International Journal of Quantum Chemistry (2024)

Bibi, S., Imtiaz, A., Muhammad, S., urRehman, S., Chaudhry, A.R., Al-Sehemi, A.G., Alqurashy, B.A., Gilani, M.A.

DOI: 10.1002/qua.27362

A novel investigation of pressure-induced semiconducting to metallic transition of lead free novel Ba3SbI3 perovskite with exceptional optoelectronic properties

Rsc Advances (2024)

Rahman, M.F., Toki, M.N.H., Irfan, A., Chaudhry, A.R., Rahaman, R., Rasheduzzaman, M., Hasan, M.Z.

DOI: 10.1039/d4ra00395k

Investigating of novel inorganic cubic perovskites of A3BX3 (A=Ca, Sr, B[dbnd]P, As, X=I, Br) and their photovoltaic performance with efficiency over 28%

Journal of Alloys and Compounds (2024)

Ghosh, A., Ferdous Rahman, M., Kuddus, A., Mohammed, M.K.A., Rasidul Islam, M., Bhattarai, S., Chaudhry, A.R., Irfan, A.

DOI: 10.1016/j.jallcom.2024.174097

“Optimizing solar-driven dye degradation: Ag6Si2O7/WSe2 nanocomposites via S-scheme photocatalysis”

Journal of the Taiwan Institute of Chemical Engineers (2024)

Shah, N.H., Abbas, M., Sulaman, M., Ijaz, N., Sandali, Y., Ilyas, M., Irfan, A., Chaudhry, A.R., Cui, Y.

DOI: 10.1016/j.jtice.2024.105640

Designing the electron push-pull chromophores through the joining of triphenylamine and triphenylborane for efficient nonlinear optical and photovoltaic properties

Optical Materials (2024)

Muhammad, S., Khalid, A., urRehman, S., Bibi, S., Riaz, S., Alarfaji, S.S., Al-Sehemi, A.G., Chaudhry, A.R.

DOI: 10.1016/j.optmat.2024.115253

Optoelectronic, thermoelectric, and elastic properties of Cu6PSe5X (X = Br, I) argyrodites using density functional theory

Physica Scripta (2024)

Zaman, T., Ullah, M., Chaudhry, A.R., Ibrar, M., Jehangir, M.A., Saeed, M., Haneef, M., Murtaza, G.

DOI: 10.1088/1402-4896/ad886f

Exploring the synthetic potential of epoxide ring opening reactions toward the synthesis of alkaloids and terpenoids: a review

Rsc Advances (2024)

Hanif, M., Zahoor, A.F., Saif, M.J., Nazeer, U., Ali, K.G., Parveen, B., Mansha, A., Chaudhry, A.R., Irfan, A.

DOI: 10.1039/d4ra01834f

Tungsten oxide encapsulated phosphate-rich porous alginate composites for efficient U(VI) capture: Insights into synthesis, adsorption kinetics and thermodynamics

International Journal of Biological Macromolecules (2024)

Weng, X.C., Ajmal, M., Shehzad, H., Chen, J., Farooqi, Z.H., Liu, Z., Sharif, A., Ahmed, E., Zhou, L., Xu, L., Ouyang, J., Irfan, A., Chaudhry, A.R., Begum, R., Shaukat, S.

DOI: 10.1016/j.ijbiomac.2024.129962

Accessing the synthesis of natural products and their analogues enabled by the Barbier reaction: a review

Rsc Advances (2024)

Mushtaq, A., Zahoor, A.F., Ahmad, M.N., Khan, S.G., Akhter, N., Nazeer, U., Mansha, A., Ahmad, H., Chaudhry, A.R., Irfan, A.

DOI: 10.1039/d4ra05646a

Investigating the synergetic effect of tungsten oxide doping into the 1,3-dicarbonyl moiety grafted chitosan and phytic acid impregnated sodium alginate for efficient U(VI) adsorption

International Journal of Biological Macromolecules (2024)

Chen, J., Shehzad, H., Wang, J., Liu, Z., Farooqi, Z.H., Sharif, A., Ahmed, E., Begum, R., Xu, L., Zhou, L., Ouyang, J., Irfan, A., Chaudhry, A.R., Ali, M.

DOI: 10.1016/j.ijbiomac.2024.134160

Development of novel transition metal-catalyzed synthetic approaches for the synthesis of a dihydrobenzofuran nucleus: a review

Rsc Advances (2024)

Ashraf, R., Zahoor, A.F., Ali, K.G., Nazeer, U., Saif, M.J., Mansha, A., Chaudhry, A.R., Irfan, A.

DOI: 10.1039/d4ra01830c

Physical properties of W2GaX (X=C, N, and F) based novel MAX phases; potential materials for applications in advanced electronic and optical devices

Computational and Theoretical Chemistry (2024)

Ul Haq, B., Kim, S.-H., Ahmed, R., Rasool Chaudhry, A., Shabbir, M., Laref, A.

DOI: 10.1016/j.comptc.2023.114427

Exploring the untapped potential of marine sponge compounds as anticancer agents against ERα of breast cancer

Journal of Molecular Structure (2024)

Alkhathami, A.G., Saba, A., Muhammad, S., Ilyas, M., Chaudhry, A.R., Al-Sehemi, A.G., Alshahrani, M.Y.

DOI: 10.1016/j.molstruc.2024.137647

Ultralight molybdenite-doped and phosphate rich alginate composites exhibiting superb chelating ability for UO2 2+: Adsorption thermodynamics, kinetics and mechanistic evaluation

Colloids and Surfaces A Physicochemical and Engineering Aspects (2024)

Chen, J., Shehzad, H., Weng, X., Liu, Z., Farooqi, Z.H., Sharif, A., Ahmed, E., Xu, L., Zhou, L., Ouyang, J., Irfan, A., Chaudhry, A.R.

DOI: 10.1016/j.colsurfa.2024.134328

Achieving 34 % efficiency with a dual-absorber solar cell design using CaRbCl3 and Ca3NCl3 perovskites

Inorganic Chemistry Communications (2024)

Boujelbene, M., Rochi Khan, M., Azizur Rahman, M., Ghosh, A., Sadia Islam Ria, M., Asikul Islam, M., Al-Humaidi, J.Y., Elboughdiri, N., Albishri, A., Rasool Chaudhry, A., Rahman, M.M.

DOI: 10.1016/j.inoche.2024.113472

Investigation of structural, electronic, optical, mechanical, and solar cell performance of inorganic novel Ca3AsI3 compound through DFT and SCAPS-1D

Materials Science and Engineering B (2024)

Rahman, M.F., Rahman, M.A., Rahaman, R., Choudhury, M.S.H., Hasan, M.Z., Chaudhry, A.R., Irfan, A.

DOI: 10.1016/j.mseb.2024.117606

Discovery of Potential Natural STAT3 Inhibitors: An in silico Molecular Docking and Molecular Dynamics Study

Journal of Computational Biophysics and Chemistry (2024)

Gul, S., Muhammad, S., Irfan, M., Belali, T.M., Chaudhry, A.R., Khan, M.

DOI: 10.1142/S2737416523500588

Quantum chemical framework for designing high-performance ladder-shape NLO molecules and study of implicit vs explicit solvent effects on their NLO properties

Journal of Molecular Liquids (2024)

Bibi, S., Kaifi, I., Muhammad, S., urRehman, S., Al-Sehemi, A.G., Alarfaji, S.S., Rasool Chaudhry, A.

DOI: 10.1016/j.molliq.2024.125298

First-principle calculations to investigate mechanical and acoustical properties of predicted stable halide Perovskite ABX3

Journal of Molecular Graphics and Modelling (2024)

Shafiq, M., Amin, B., Jehangir, M.A., Chaudhry, A.R., Murataza, G.

DOI: 10.1016/j.jmgm.2024.108861

Understanding the role of symmetric/asymmetric curcuminoids in designing efficient optical, nonlinear optical and photovoltaic materials

Optical and Quantum Electronics (2024)

Muhammad, S., Riaz, S., urRehman, S., Bibi, S., Al-Sehemi, A.G., Algarni, H., Chaudhry, A.R.

DOI: 10.1007/s11082-024-06298-7

Analysis of the electronic nature and transport properties of Co2CrGe, Co2FeGe, and Co2NiGa by computational electronic structure calculations

Journal of the Chinese Chemical Society (2024)

Khan, B., Saeed, M., Chaudhry, A.R., Gul, S., Qayyum, A., Bazilla, A., Shahzad, U., Ullah, I., Khan, J., Muhammad, R.

DOI: 10.1002/jccs.202400127

Investigation strain effects on the electronic, optical, and output performance of the novel inorganic halide perovskite Sr3SbI3 solar cell

Chinese Journal of Physics (2024)

Islam, M.S., Rahman, M.F., Islam, M.R., Mahmood, Q., Al-Anazy, M.M., Hasan, M.Z., Ghosh, A., Husain, M., Rahman, N., Hossain, M.K., Chaudhry, A.R., Irfan, A.

DOI: 10.1016/j.cjph.2024.01.011

Effect of Surface Functional Groups on the Electronic Behavior and Optical Spectra of Mn2N Based MXenes

Chemphyschem (2024)

Ul Haq, B., Kim, S.-H., Rasool Chaudhry, A., AlFaify, S., Butt, F.K., Tahir, S.A., Ahmed, R., Laref, A.

DOI: 10.1002/cphc.202300605

Quantum chemical framework for tailoring N/B doped phenalene derivatives to achieve high performance nonlinear optical materials

Journal of Molecular Graphics and Modelling (2024)

urRehman, S., Fatima, S., Muhammad, S., Bibi, S., Munawar, K.S., Al-Sehemi, A.G., Chaudhry, A.R., Adnan, M.

DOI: 10.1016/j.jmgm.2024.108723

First-principles calculations to investigate Electronic, Optical, Mechanical, and transport characteristics of novel A2BAuCl6 (A = K/Rb/Cs; B = Sc/Y)

Results in Physics (2024)

Israr, N., Alresheedi, F., Saeed, M., Rasool Chaudhry, A., Awais Jehangir, M., Murtaza, G.

DOI: 10.1016/j.rinp.2024.108017

Unlocking the structural, mechanical, optical, and electronic properties of novel inorganic cubic lead free halide perovskites Ca3SbX3 (X = F, Cl, Br, I)

Polyhedron (2024)

Islam, M.M., Harun-Or-Rashid, M., Irfan, A., Chaudhry, A.R., Rahman, M.F.

DOI: 10.1016/j.poly.2024.117135

Baeyer-Villiger oxidation: a promising tool for the synthesis of natural products: a review

Rsc Advances (2024)

Fatima, S., Zahoor, A.F., Khan, S.G., Naqvi, S.A.R., Hussain, S.M., Nazeer, U., Mansha, A., Ahmad, H., Chaudhry, A.R., Irfan, A.

DOI: 10.1039/d4ra03914a

Investigations of the physical behavior of Cr2PX (X = C and N) MAX phases through first-principles calculations

Computational Condensed Matter (2024)

Ul Haq, B., Kim, S.-H., Alqahtani, A., Ahmed, R., Chaudhry, A.R., Obaidat, Y.A.H., Kanoun, M.B., Goumri-Said, S.

DOI: 10.1016/j.cocom.2024.e00937

Electronic, optical, thermophysical, and mechanical properties of lead-free Ba3SbBr3 perovskite

Polyhedron (2024)

Ferdous Rahman, M., Barman, P., Azizur Rahman, M., Mushtaq, M., Rasidul Islam, M., Atikur Rahman, M., Sultan, M.Z., Chaudhry, A.R., Irfan, A.

DOI: 10.1016/j.poly.2024.116937

Recent developments in chitosan based microgels and their hybrids

International Journal of Biological Macromolecules (2024)

Ahmad, A., Hassan, A., Roy, P.G., Zhou, S., Irfan, A., Chaudhry, A.R., Kanwal, F., Begum, R., Farooqi, Z.H.

DOI: 10.1016/j.ijbiomac.2024.129409

2-Hydroxyethyl methacrylate based polymer microgels and their hybrids

Reactive and Functional Polymers (2024)

Mustafa, G., Hassan, A., Shahid, M., Irfan, A., Chaudhry, A.R., Farooqi, Z.H., Begum, R.

DOI: 10.1016/j.reactfunctpolym.2024.105919

First-principles calculations to investigate pressure effects on structural, elastic, electronic, optical and thermodynamic properties of AB2 (A= Hf, Zr, and B[dbnd]Co, W) type laves phases

Journal of Materials Research and Technology (2024)

Roy, D.C., Rahman, M.A., Sarker, S., Irfan, A., Chaudhry, A.R., Rahman, M.F.

DOI: 10.1016/j.jmrt.2024.04.001

Unveiling the DFT perspectives on structural, elastic, optoelectronic, and thermoelectric properties of zirconate perovskites XZrO3 (X = Ca, Sr, Br)

Inorganic Chemistry Communications (2024)

Zuhair Abbas Shah, S., Hussain, D., Abbas, Z., Niaz, S., Parveen, A., Sifuna, J., Muhammad, S., Rasool Chaudhry, A.

DOI: 10.1016/j.inoche.2024.112304

Biomass-derived N, P-codoped templated biocarbon@2D-MoS2/polypyrrole based hybrids for U(VI) electrosorption

Journal of Environmental Chemical Engineering (2024)

Shehzad, H., Shuang, M.T., Chen, J., Liu, Z., Sharif, A., Farooqi, Z.H., Ahmed, E., Begum, R., Zhou, L., Ouyang, J., Irfan, A., Chaudhry, A.R., Shaukat, S., Hussain, U.

DOI: 10.1016/j.jece.2024.111957

Investigations of two-dimensional Zirconium carbide/nitride MXenes in the presence of Oxygen/Fluorine functional groups

Journal of Solid State Chemistry (2024)

Ul Haq, B., Kim, S.-H., Ahmed, R., Alam, K., Alsharari, A.M., Rasool Chaudhry, A.

DOI: 10.1016/j.jssc.2023.124499

Experimental and Computational Study of 4-Bromo-3-Methyl-1h-Pyrazole Complexes of Cu (Ii), Cd(Ii) and Their Nonlinear Optical Potential

Ssrn (2024)

Hussain, S., Muhammad, S., Talib, S.H., Mahsud, A., Sharif, S., Intizar, S., Akkurt, M., Chaudhry, A.R.

DOI: 10.2139/ssrn.4853167

Reply to the ‘Comment on “Improving the efficiency of a CIGS solar cell to above 31% with Sb2S3as a new BSF: a numerical simulation approach by SCAPS-1D”’ by A. Kirk, RSC Adv., 2024

Rsc Advances (2024)

Rahman, M.F., Chowdhury, M., Marasamy, L., Mohammed, M.K.A., Haque, M.D., Ahmed, S.R.A., Irfan, A., Chaudhry, A.R., Goumri-Said, S.

DOI: 10.1039/d4ra05885b

2D Materials in Advanced Electronic Biosensors for Point-of-Care Devices

Advanced Science (2024)

Nisar, S., Dastgeer, G., Shazad, Z.M., Zulfiqar, M.W., Rasheed, A., Iqbal, M.Z., Hussain, K., Rabani, I., Kim, D.-K., Irfan, A., Chaudhry, A.R.

DOI: 10.1002/advs.202401386

Free energy landscape and thermodynamics properties of novel mutations in PncA of pyrazinamide resistance isolates of Mycobacterium tuberculosis

Journal of Biomolecular Structure and Dynamics (2024)

Tahir Khan, M., Dumont, E., Chaudhry, A.R., Wei, D.-Q.

DOI: 10.1080/07391102.2023.2268216

Unveiling the Structural, Electronic, Optical, Mechanical, and Photovoltaic Properties of Lead-Free Inorganic New Ba3MBr3 (M = As, N, P, and Sb) Perovskites

Energy and Fuels (2024)

Rahman, M.F., Rahman, M.H., Kuddus, A., Chaudhry, A.R., Irfan, A.

DOI: 10.1021/acs.energyfuels.4c00084

Computational investigation of the structural, mechanical and acoustic characteristics of rare earth based Heusler compounds

Computational Condensed Matter (2024)

Saeed, W., Saeed, M., Chaudhry, A.R., Iqbal, A., Khan, S., Murtaza, G.

DOI: 10.1016/j.cocom.2024.e00969

Microgel stabilized palladium nanostructures for catalytic applications

Molecular Catalysis (2024)

Ahmad, Z., Bashir, M., Begum, R., Irfan, A., Chaudhry, A.R., Farooqi, Z.H.

DOI: 10.1016/j.mcat.2024.114061

Exploring Rb2YCuCl6 and Cs2YCuCl6 double perovskites: Structural, electronic, optical, elastic, and thermoelectric properties via density functional theory

Solid State Communications (2024)

Khan, A., Saeed, M., Chaudhry, A.R., Jehangir, M.A., Ibrar, M., Murtaza, G.

DOI: 10.1016/j.ssc.2024.115698

Rubidium based new lead free high performance perovskite solar cells with SnS2 as an electron transport layer

Materials Today Communications (2024)

Reza, M.S., Rahman, M.F., Reza, M.S., Islam, M.R., Rehman, U.U., Chaudhry, A.R., Irfan, A.

DOI: 10.1016/j.mtcomm.2024.108714

A Deep Analysis and Enhancing Photovoltaic Performance Above 31% with New Inorganic RbPbI3-Based Perovskite Solar Cells via DFT and SCAPS-1D

Advanced Theory and Simulations (2024)

Rahman, M.F., Harun-Or-Rashid, M., Islam, M.R., Irfan, A., Chaudhry, A.R., Rahman, M.A., Al-Qaisi, S.

DOI: 10.1002/adts.202400476

From MAX to MXene: A case study of Sc2TlC MAX phase, Sc2C pristine MXene, and surface-functionalized Sc2CT2 (T=O, F) MXenes

Diamond and Related Materials (2024)

Ul Haq, B., Kim, S.-H., Ahmed, R., Chaudhry, A.R., AlFaify, S., Butt, F.K., Rehman, S.U.

DOI: 10.1016/j.diamond.2024.111459

Use of hybrid molecular simulation techniques for systematic analysis of polyphenols as promising therapeutic agent against SARS-CoV-2

Journal of Molecular Structure (2024)

Muhammad, S., UrRehman, S., Zia, M., Bibi, S., Tousif, M.I., Hussain, A., Belali, T.M., Chaudhry, A.R.

DOI: 10.1016/j.molstruc.2024.137744

Computational prediction for designing novel ketonic derivatives as potential inhibitors for breast cancer: A trade-off between drug likeness and inhibition potency

Computational Biology and Chemistry (2024)

Muhammad, S., Zahir, N., Bibi, S., Alshahrani, M.Y., Shafiq-urRehman, Chaudhry, A.R., Sarwar, F., Tousif, M.I.

DOI: 10.1016/j.compbiolchem.2024.108020

Molecular Engineering of Indacenodifuran-Based Non-Fullerene Acceptors for Efficient Organic Solar Cells

Polycyclic Aromatic Compounds (2024)

Hussain, M., Adnan, M., Hussain, R., Irshad, Z., Haidry, A.A., Chaudhry, A.R.

DOI: 10.1080/10406638.2023.2284801

Exploring novel Zr2GeX (X = C, N, F) MAX phases by first-principles approach

Materials Today Communications (2024)

Ul Haq, B., Kim, S.-H., Ahmed, R., Chaudhry, A.R., Alam, K., Alsharari, A.M.

DOI: 10.1016/j.mtcomm.2023.107739

Screening the effects of additional donors, numbers, and positions of π-spacers on perylene-based sensitizers for dye-sensitized solar cell applications

Chemical Papers (2024)

Nicksonsebastin, D., Pounraj, P., Irfan, A., Chaudhry, A.R., Vetrivelan, V., Prasath, M.

DOI: 10.1007/s11696-024-03429-y

A benchmark quantum chemical probe into the structural stability of various anchoring groups to form graphene oxides

Materials Science in Semiconductor Processing (2024)

Muhammad, S., Al-Moayid, S.M., Algarni, H., G.Al-Sehemi, A., Ali, H.E., Rasool Chaudhry, A., Riaz, S.

DOI: 10.1016/j.mssp.2024.108738

Impact of A-Cations Modified on the Structural, Electronic, Optical, Mechanical, and Solar Cell Performance of Inorganic Novel A3NCl3 (A = Ba, Sr, and Ca) Perovskites

Energy and Fuels (2024)

Rahman, M.A., Rahman, M.F., Marasamy, L., Harun-Or-Rashid, M., Ghosh, A., Chaudhry, A.R., Irfan, A.

DOI: 10.1021/acs.energyfuels.4c00525

V2XT2 (X: C, N; T: O, F) MXenes; potential two-dimensional materials for spintronics, optoelectronics, and photovoltaic applications

Materials Today Communications (2024)

Ul Haq, B., Kim, S.-H., Tahir, S.A., Ahmed, R., Chaudhry, A.R., Kanoun, M.B., Goumri-Said, S.

DOI: 10.1016/j.mtcomm.2024.109370

First-principles calculations of structural, electronic, optical and thermoelectric properties of doped binary chalcogenides Sn1-xAxSe (A= Au and Ag) for energy applications

Journal of Solid State Chemistry (2023)

Abbas, Z., Fatima, K., Hussain, S., Al-Qaisi, S., Parveen, A., Muhammad, S., Chaudhry, A.R., Al-Sehemi, A.G., Aslam, M.

DOI: 10.1016/j.jssc.2023.124357

First-principles study of physical properties of Na2ZnIM6 (M = Br, Cl, Se) double perovskites

Materials Today Communications (2023)

Shah, Z.A., Shah, N.A., Ul Haq, B., ur Rehman, N., Kim, S.-H., Obaidat, Y.A.H., Chaudhry, A.R.

DOI: 10.1016/j.mtcomm.2023.107087

Investigations of thermoelectric properties of different gallium nitride polytypes through first-principles approach

Current Applied Physics (2023)

Ul Haq, B., Kim, S.-H., Alsardia, M.M., Khadka, I.B., Chaudhry, A.R., AlFaify, S., Ahmed, R., Shah, Z.A.

DOI: 10.1016/j.cap.2023.02.005

Physical properties 211-type of MAX phases based on Mn2AlX (X = C, N, and F) through first-principles approaches

Materials Today Communications (2023)

Ul Haq, B., Kim, S.-H., AlFaify, S., Javed, M.A., Ahmed, R., Alam, K., Chaudhry, A.R.

DOI: 10.1016/j.mtcomm.2023.107384

A computational study for optical and nonlinear optical properties of distinctive V-shaped cyclopenta dithiophene derivatives

Optical and Quantum Electronics (2023)

Muhammad, S., Sarwar, F., Alarfaji, S.S., Al-Sehemi, A.G., Adnan, M., Kumar, S., Chaudhry, A.R.

DOI: 10.1007/s11082-023-05180-2

Predictions of novel polymorphs of boron nitride: a first-principles study

European Physical Journal Plus (2023)

Shabbir, S., Alqahtani, A., Javed, M.A., Ahmed, R., Alam, K., Kim, S.-H., Obaidat, Y.A.H., Chaudhry, A.R., Ul Haq, B.

DOI: 10.1140/epjp/s13360-023-04276-8

An innovative approach to synthesize graft copolymerized acetylacetone chitosan/surface functionalized alginate/rutile for efficient Ni(II) uptake from aqueous medium

International Journal of Biological Macromolecules (2023)

Abed, K., Ahmed, E., Shehzad, H., Sharif, A., Farooqi, Z.H., Liu, Z., Zhou, L., Ouyang, J., Begum, R., Irfan, A., Chaudhry, A.R., Din, M.I.

DOI: 10.1016/j.ijbiomac.2023.125327

Silver-poly(N-isopropylacrylamide-co-2-hydroxyethylmethacrylate) hybrid microgels with excellent catalytic potential

Journal of Molecular Liquids (2023)

Mustafa, G., Ghosh Roy, P., Zhou, S., Irfan, A., Chaudhry, A.R., Begum, R., Farooqi, Z.H.

DOI: 10.1016/j.molliq.2023.122397

Competitive recovery of copper ions using ethyl acetoacetate modified chitosan/organo-functionalized alginate hydrogel beads: kinetics and isothermal sorption studies

Colloids and Surfaces A Physicochemical and Engineering Aspects (2023)

Abid, O., Ahmed, E., Shehzad, H., Sharif, A., Farooqi, Z.H., Liu, Z., Zhou, L., Ouyang, J., Begum, R., Irfan, A., Chaudhry, A.R., Din, M.I.

DOI: 10.1016/j.colsurfa.2023.132019

Theoretical investigations of O- and F- surface functionalization of MXenes based on Cr2M(M=C, N)

Materials Science in Semiconductor Processing (2023)

Ul Haq, B., Kim, S.-H., Tahir, S.A., Ahmed, R., AlFaify, S., Alam, K., Chaudhry, A.R.

DOI: 10.1016/j.mssp.2023.107837

Computational Insight into Electronic, Optical and Photophysical Properties of Small Compounds for Solar Cell Applications

Journal of Computational Biophysics and Chemistry (2023)

Chaudhr, A.R., Obaidat, Y.A.H., Muhammad, S., DaifAllah, S.Y., Haq, B.U.

DOI: 10.1142/S2737416523420024

Tuning the electronic and optical properties of Ti2X (X = C, N)-based MXenes through surface termination with oxygen and fluorine functional groups

Emergent Materials (2023)

Ul Haq, B., Kim, S.-H., Khadka, I.B., Ahmed, R., AlFaify, S., Chaudhry, A.R., Obaidat, Y.A.H.

DOI: 10.1007/s42247-023-00583-z

Effect of solvent role in electronic properties, band gap, electron injection barrier, charge transport nature, topology studies (ELF, LOL, RDG), and optical properties of azoles for multifunctional applications

Journal of Molecular Liquids (2023)

Irfan, A., Hussien, M., Chaudhry, A.R., Qayyum, M.A., Al-Sehemi, A.G., Selvakumari, S., Muthu, S.

DOI: 10.1016/j.molliq.2023.122956

Exploration of high-performance triptycene-based thermally activated delayed fluorescence materials via structural alteration of donor fragment

Heliyon (2023)

Hussain, A., Irfan, A., Kanwal, F., Hussien, M., Hassan, M., DaifAllah, S.Y., Jing, W., Qayyum, M.A., Bibi, S., Chaudhry, A.R., Zhang, J.

DOI: 10.1016/j.heliyon.2023.e21571

Exploration of violet-to-blue thermally activated delayed fluorescence emitters based on “CH/N” and “H/CN” substitutions at diphenylsulphone acceptor. A DFT study

Frontiers in Chemistry (2023)

Hussain, A., Irfan, A., Kanwal, F., Afzal, M., Chaudhry, A.R., Hussien, M., Ali, M.A.

DOI: 10.3389/fchem.2023.1279355

Conference Presentations

International Conference on Computational Physics 2024

Presentation: "Novel Algorithms for Quantum Monte Carlo Simulations"
Location: Geneva, Switzerland
Date: July 2024

Middle East Physics Conference 2023

Presentation: "Mathematical Modeling in Computational Physics"
Location: Dubai, UAE
Date: November 2023

International Symposium on Statistical Mechanics 2023

Presentation: "Phase Transitions in Complex Systems"
Location: Tokyo, Japan
Date: September 2023