Total Synthesis of Polyacetylene-Based Natural Products Facilitated by Cadiot-Chodkiewicz Coupling Reaction: A Review

AI-assisted optimization of lead-free Rb2SiX6 (X = F, Cl, Br, and I) perovskite solar cells with a 2D buffer layer design using DFT and SCAPS-1D

Engineering of Double Absorber Organic-Perovskite Solar Cells for >34% Efficiency with V2O5 as Back Surface Field Layer

First-principles calculations to investigate structural, mechanical, electronic and optical properties of Na2CuSbF6 for sustainable device applications

Tanvir Al Galib, Md. Rubayed Hasan Pramanik, Md. Faruk Hossain, Md. Atikur Rahman, Ahmad Irfan, Aijaz Rasool Chaudhry, Nacer Badi, Noureddine Elboughdiri, Md. Ferdous Rahman

Total synthesis of natural products facilitated by prins reaction: a review

Asymmetric Mannich reaction enabled synthesis of alkaloids

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

Ab initio study of lead-free K2ScInX6 (X = F, Cl, Br, I) halide double perovskites for sustainable optoelectronics

Enhanced Photovoltaic Performance in Cs-Rb Dual-Absorber Solar Cells via Synergistic Band Engineering and 2D Buffer Optimization

Unveiling the potential of fluorine-based double perovskites A2InGaF6 (A=Cs, Na) for UV–visible optoelectronics via first-principles analysis for optoelectronic applications

Md. Mahin Tasdid, Tanvir Al Galib, Md. Rubayed Hasan Pramanik, Abdullah Marzouq Alharbi, Aijaz Rasool Chaudhry, Ahmad Irfan, Nacer Badi, Noureddine Elboughdiri, Md. Ferdous Rahman

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

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.

Unveiling the impact of terminal structural modifications on nonlinear optical properties of push-pull pyrene derivatives

Benzothiadiazole as a strategic central core or a better terminal acceptor for enhanced nonlinear optical and photovoltaic properties

Exploring the properties of lead free new double perovskite of Rb2CuBiI6 through first-principles for next-generation optoelectronic applications

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

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

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

Taimoor Zahid, Kiran Batool, Muhammad Saeed, Aijaz Rasool Chaudhry, Ma Shuangyi, Amneh Shtaiwi, Ahmad A. Mousa, Yazen M. Alawaideh

Biaxial Strain Modulation of Electronic and Thermoelectric Properties of SiC and ZnO Monolayers From First Principles

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

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

First-Principle Investigation of Functionalized Graphene Oxides as Advanced Adsorbents for Hazardous Gases: Insights Into H2S, NO2, and SO2 Capture

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

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

Bridging the gap between heterocyclic rings and pyrene-based chromophores for optoelectronic applications

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 (vol 277, 134160, 2024)

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

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

Computational Investigations of Mo2XT2 (X = C, N; T = F, O) MXenes for Optoelectronic Applications

Multiscale quantum-to-device simulation framework for Ca3AsBr3 perovskite solar cells: engineering efficient electron transport layers

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

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

Computational tailoring of polycyclic aromatic hydrocarbons by N and B atoms: insights into NLO response, solvent effects and photovoltaic properties

NHC-catalyzed asymmetric synthesis of natural products and pharmaceutical drugs

Shahid, Afifa; Khan, Samreen Gul; Saif, Muhammad Jawwad; Zahoor, Ameer Fawad; Parveen, Bushra; Mushtaq, Aqsa; Mansha, Asim; Mermer, Arif; Chaudhry, Aijaz Rasool; Irfan, Ahmad;

Coumarin Dyes (CDs) in Dye-Sensitized Solar Cells (DSSCs) and Organic Solar Cells (OSCs): Synthesis and Photovoltaic Performance

Numerical Investigation of Back Surface Field Optimization in Lead-Free MAFASnBrI3 Perovskite Solar Cells for Enhanced Efficiency

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

Shabbir Muhammad, Abdullah G. Al-Sehemi, Aijaz Rasool Chaudhry, A. Alexandar, Saifeldin M. Siddeeg

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

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

Designing β-BeO-type boron nitride nanoribbons for visible-range optoelectronic applications

Rational design of multi-sided Y-shaped triazine derivatives with enhanced NLO response via charge transfer dynamics and solvent engineering

Development of novel catalytic synthetic strategies for Henry reaction: a review

Synthesis, Crystal Structure, and Quantum Chemical Investigation of Nonlinear Optical Behavior of Copper (II) and Cadmium (II) Complexes Based on 4-Bromo-3-methyl-1H-pyrazole

A Benchmark Study of Structural Isomers: Impact of Substitution Position on Acene Cores for Tunable Optoelectronic Properties

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

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

Diels-Alder reaction: A versatile synthetic tool for the synthesis of terpenoids and alkaloids: A review

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

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

Alkali metal substitutional effect on the structural, mechanical, optoelectronic and transport properties of X2LaCuCl6 double perovskites

Jehangir, M.A., Khan, R., Israr, N., Ali, A.M., Choudhary, A.R., Murtaza, G.

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

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

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

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

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

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

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

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.

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

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

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

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

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

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.

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

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

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

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

Advancing photovoltaics with Cs2NaInI6-based perovskites: a simulation study on ETL optimization

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

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

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

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

Competitive recovery of copper ions using ethyl acetoacetate modified chitosan/organo-functionalized alginate hydrogel beads: Kinetics and isothermal sorption studies (vol 675, 132019, 2023)

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

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

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

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

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

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

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

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

Investigations of the physical behavior of Cr2PX (X = C and N) MAX phases through first-principles calculations (vol 40, e00937, 2024)

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

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

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

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

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

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

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

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.

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

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

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

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

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

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.

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

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

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

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.

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

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.

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

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

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

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

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

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.

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

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

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

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

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

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

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

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.

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

Rani Khattak, Shah Haider Khan, G. Murtaza, Aijaz Rasool Chaudhry

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

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.

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

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

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

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

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

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.

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

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

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

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

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

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

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

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.

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

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

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

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

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

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

Microgel stabilized palladium nanostructures for catalytic applications

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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.

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

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.

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

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

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

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

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

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

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

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.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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.

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

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

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%

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

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

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

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

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

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

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

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

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

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.

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

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

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

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.

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

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

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

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

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

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

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

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

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

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.

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

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

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

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

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

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

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

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

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

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

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

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

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

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.

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

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

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

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

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

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

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

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

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

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.

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

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

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

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

Recent developments in chitosan based microgels and their hybrids

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

2-Hydroxyethyl methacrylate based polymer microgels and their hybrids

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

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

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

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

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

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

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.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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.

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

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

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

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.

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

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

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

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

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

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

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

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