All Stories

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

    Article • Optics & Laser Technology, April 2025, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of Molecular Structure, March 2025, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Inorganic Chemistry Communications, February 2025, Elsevier

    Dr Aijaz Rasool Chaudhry

  4. 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

    Article • Journal of Molecular Structure, February 2025, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Topics in Current Chemistry, December 2024, Springer Science + Business Media

    Dr Aijaz Rasool Chaudhry

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

    Article • International Journal of Modern Physics C, December 2024, World Scientific Pub Co Pte Lt

    Dr Aijaz Rasool Chaudhry

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

    Article • Zeitschrift für Naturforschung A, December 2024, De Gruyter

    Dr Aijaz Rasool Chaudhry

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

    Article • Molecular Diversity, December 2024, Springer Science + Business Media

    Dr Aijaz Rasool Chaudhry

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

    Article • Chemistry & Biodiversity, December 2024, Wiley

    Dr Aijaz Rasool Chaudhry

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

    Article • Inorganic Chemistry Communications, December 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Computational Condensed Matter, December 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Solid State Communications, December 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of Molecular Graphics and Modelling, December 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Materials Today Communications, December 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Materials Science in Semiconductor Processing, November 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of Molecular Liquids, November 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Results in Physics, November 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Physica Scripta, October 2024, Institute of Physics Publishing

    Dr Aijaz Rasool Chaudhry

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

    Article • Frontiers in Chemistry, October 2024, Frontiers

    Dr Aijaz Rasool Chaudhry

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

    Article • Diamond and Related Materials, October 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

  21. 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

    Article • International Journal of Biological Macromolecules, October 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Materials Science and Engineering B, October 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Materials Science and Engineering B, October 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Polyhedron, October 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of the Taiwan Institute of Chemical Engineers, October 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Chemical Papers, September 2024, Springer Science + Business Media

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of the Chinese Chemical Society, September 2024, Wiley

    Dr Aijaz Rasool Chaudhry

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

    Article • Computational Condensed Matter, September 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

  29. Ultralight molybdenite-doped and phosphate rich alginate composites exhibiting superb chelating ability for UO22+: Adsorption thermodynamics, kinetics and mechanistic evaluation

    Article • Colloids and Surfaces A Physicochemical and Engineering Aspects, September 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Emergent Materials, August 2024, Springer Science + Business Media

    Dr Aijaz Rasool Chaudhry

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

    Article • Arabian Journal for Science and Engineering, August 2024, Springer Science + Business Media

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of Nanoparticle Research, August 2024, Springer Science + Business Media

    Dr Aijaz Rasool Chaudhry

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

    Article • Solid State Sciences, August 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of Molecular Liquids, August 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Materials Today Communications, August 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Advanced Theory and Simulations, July 2024, Wiley

    Dr Aijaz Rasool Chaudhry

  37. 2-Hydroxyethyl methacrylate based polymer microgels and their hybrids

    Article • Reactive and Functional Polymers, July 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

  38. 2D Materials in Advanced Electronic Biosensors for Point‐of‐Care Devices

    Article • Advanced Science, June 2024, Wiley

    Dr Aijaz Rasool Chaudhry

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

    Article • Materials Science and Engineering B, June 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Materials Today Communications, June 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of Environmental Chemical Engineering, June 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of Molecular Structure, June 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • May 2024, Research Square

    Dr Aijaz Rasool Chaudhry

  44. Synthesis, characterization, and biological activity using computational study of synthesized monocyclic β-lactam ligands

    Article • May 2024, Research Square

    Dr Aijaz Rasool Chaudhry

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

    Article • ChemPhysChem, May 2024, Wiley

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of Optics, May 2024, Springer Science + Business Media

    Dr Aijaz Rasool Chaudhry

  47. 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

    Article • Inorganic Chemistry Communications, May 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Polyhedron, May 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of Molecular Structure, May 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of Materials Research and Technology, May 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of Alloys and Compounds, May 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of Molecular Structure, May 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of Molecular Graphics and Modelling, May 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Inorganic Chemistry Communications, May 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

  55. 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

    Article • Energy & Fuels, April 2024, American Chemical Society (ACS)

    Dr Aijaz Rasool Chaudhry

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

    Article • Chemical Papers, April 2024, Springer Science + Business Media

    Dr Aijaz Rasool Chaudhry

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

    Article • Chinese Journal of Physics, April 2024, Elsevier

    Mr. Avijit Ghosh , Dr. M. Khalid Hossain, Dr Aijaz Rasool Chaudhry

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

    Article • Journal of Environmental Chemical Engineering, April 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Computational Biology and Chemistry, April 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Optical Materials, April 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

  61. Microgel stabilized palladium nanostructures for catalytic applications

    Article • Molecular Catalysis, April 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Energy & Fuels, March 2024, American Chemical Society (ACS)

    Dr Aijaz Rasool Chaudhry

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

    Article • International Journal of Quantum Chemistry, March 2024, Wiley

    Dr Aijaz Rasool Chaudhry

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

    Article • Materials Today Communications, March 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Ceramics International, March 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of Solid State Chemistry, March 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • International Journal of Biological Macromolecules, March 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Optical and Quantum Electronics, February 2024, Springer Science + Business Media

    Dr Aijaz Rasool Chaudhry

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

    Article • RSC Advances, January 2024, Royal Society of Chemistry

    Dr Aijaz Rasool Chaudhry

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

    Article • RSC Advances, January 2024, Royal Society of Chemistry

    Dr Aijaz Rasool Chaudhry

  71. Baeyer–Villiger oxidation: a promising tool for the synthesis of natural products: a review

    Article • RSC Advances, January 2024, Royal Society of Chemistry

    Dr Aijaz Rasool Chaudhry

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

    Article • RSC Advances, January 2024, Royal Society of Chemistry

    Dr Aijaz Rasool Chaudhry

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

    Article • January 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • RSC Advances, January 2024, Royal Society of Chemistry

    Dr Aijaz Rasool Chaudhry

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

    Article • RSC Advances, January 2024, Royal Society of Chemistry

    Dr Aijaz Rasool Chaudhry

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

    Article • January 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Computational and Theoretical Chemistry, January 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

  78. Recent developments in chitosan based microgels and their hybrids

    Article • International Journal of Biological Macromolecules, January 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • January 2024, Elsevier

    Dr Aijaz Rasool Chaudhry

  80. Yolk–shell smart polymer microgels and their hybrids: fundamentals and applications

    Article • RSC Advances, January 2024, Royal Society of Chemistry

    Dr Aijaz Rasool Chaudhry

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

    Article • Polycyclic Aromatic Compounds, December 2023, Taylor & Francis

    Dr Aijaz Rasool Chaudhry

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

    Article • Materials Today Communications, December 2023, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Heliyon, December 2023, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of Solid State Chemistry, December 2023, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Materials Today Communications, December 2023, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Materials Science in Semiconductor Processing, December 2023, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Emergent Materials, November 2023, Springer Science + Business Media

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of Computational Biophysics and Chemistry, November 2023, World Scientific Pub Co Pte Lt

    Dr Aijaz Rasool Chaudhry

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

    Article • Frontiers in Chemistry, November 2023, Frontiers

    Dr Aijaz Rasool Chaudhry

  90. 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

    Article • Journal of Molecular Liquids, November 2023, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of Biomolecular Structure and Dynamics, October 2023, Taylor & Francis

    Dr Aijaz Rasool Chaudhry

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

    Article • Colloids and Surfaces A Physicochemical and Engineering Aspects, October 2023, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of Molecular Liquids, September 2023, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Optical and Quantum Electronics, August 2023, Springer Science + Business Media

    Dr Aijaz Rasool Chaudhry

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

    Article • Journal of Computational Biophysics and Chemistry, July 2023, World Scientific Pub Co Pte Lt

    Dr Aijaz Rasool Chaudhry

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

    Article • The European Physical Journal Plus, July 2023, Springer Science + Business Media

    Dr Aijaz Rasool Chaudhry

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

    Article • International Journal of Biological Macromolecules, July 2023, Elsevier

    Dr Aijaz Rasool Chaudhry

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

    Article • Current Applied Physics, May 2023, Elsevier

    Dr Aijaz Rasool Chaudhry

  99. A first-principles study of optoelectronic properties of Y2MS4 (M=Zn, Mg and Be): Direct bandgap ternary sulfides

    Article • Optik, June 2022, Elsevier

    Dr Aijaz Rasool Chaudhry

  100. Virtual screening of potential inhibitor against breast cancer-causing estrogen receptor alpha (ERα): molecular docking and dynamic simulations

    Article • Molecular Simulation, May 2022, Taylor & Francis

    Dr Aijaz Rasool Chaudhry

  101. Insighting the optoelectronic, charge transfer and biological potential of benzo-thiadiazole and its derivatives

    Article • Zeitschrift für Naturforschung C, April 2022, De Gruyter

    Dr Aijaz Rasool Chaudhry

  102. First-principles study of the structural and optoelectronic properties of ANbO3 (A = Na, K and Rb) in four crystal phases

    Article • Materials Science in Semiconductor Processing, March 2022, Elsevier

    Dr. Imad Khan, Dr Aijaz Rasool Chaudhry

  103. Identification of Halogen-Based Derivatives as Potent Inhibitors of Estrogen Receptor Alpha of Breast Cancer: An In-Silico Investigation

    Article • Journal of Computational Biophysics and Chemistry, February 2022, World Scientific Pub Co Pte Lt

    Dr Aijaz Rasool Chaudhry

  104. First-principles prediction of the ground-state crystal structure of double-perovskite halides Cs2AgCrX6 (X = Cl, Br, and I)

    Article • Journal of Physics and Chemistry of Solids, January 2022, Elsevier

    Dr. Imad Khan, Dr Aijaz Rasool Chaudhry

  105. Investigations of the physical behavior of novel polymorphs of indium phosphide from a first-principles perspective

    Article • The European Physical Journal Plus, December 2021, Springer Science + Business Media

    Dr Aijaz Rasool Chaudhry

  106. Experimental and computational study of naphthalimide derivatives: Synthesis, optical, nonlinear optical and antiviral properties

    Article • Optik, November 2021, Elsevier

    Dr Aijaz Rasool Chaudhry

  107. Electro-optical and charge transport properties of chalcone derivatives using a dual approach from molecule to material level simulations

    Article • Computational and Theoretical Chemistry, September 2021, Elsevier

    Dr Aijaz Rasool Chaudhry

  108. A correlational study: Establishing the link between quantum parameters and particle dynamics around Schwarzschild black hole

    Article • Results in Physics, July 2021, Elsevier

    Dr Aijaz Rasool Chaudhry

  109. Exploring the potential of novel phenolic compounds as potential therapeutic candidates against SARS-CoV-2, using quantum chemistry, molecular docking and dynamic studies

    Article • Bioorganic & Medicinal Chemistry Letters, July 2021, Elsevier

    Dr Aijaz Rasool Chaudhry

  110. Computational investigation of electronic and optical properties of spinal sulfides Sc2XS4 (X= Zn, Mg and Be) for photovoltaic and solar cell applications

    Article • Materials Science in Semiconductor Processing, January 2021, Elsevier

    Dr Aijaz Rasool Chaudhry

  111. Optoelectronic properties of three PbSe polymorphs

    Article • Ceramics International, October 2020, Elsevier

    Dr Aijaz Rasool Chaudhry

  112. Exploration of optoelectronic, nonlinear and charge transport properties of hydroquinoline derivatives by DFT approach

    Article • Materials Science-Poland, June 2020, De Gruyter

    Dr Aijaz Rasool Chaudhry

  113. Electron donating effect of amine groups on charge transfer and photophysical properties of 1,3-diphenyl-1H-pyrazolo[3,4-b]quinolone at molecular and solid state bulk levels

    Article • Optik, April 2020, Elsevier

    Dr Aijaz Rasool Chaudhry

  114. p-type Cu3BiS3 thin films for solar cell absorber layer via one stage thermal evaporation

    Article • Applied Surface Science, March 2020, Elsevier

    Dr Aijaz Rasool Chaudhry

  115. A computational approach to study the optoelectronic properties of F-BODIPY derivatives at the bulk level for photovoltaic applications

    Article • Materials Research Express, January 2020, Institute of Physics Publishing

    Dr Aijaz Rasool Chaudhry

  116. Charge carrier and optoelectronic properties of phenylimidazo[1,5-a]pyridine-containing small molecules at molecular and solid-state bulk scales

    Article • Computational Materials Science, December 2019, Elsevier

    Dr Aijaz Rasool Chaudhry

  117. Shedding light on molecular structure, spectroscopic, nonlinear optical and dielectric properties of bis(thiourea) silver(I) nitrate single crystal: A dual approach

    Article • Arabian Journal of Chemistry, December 2019, Elsevier

    Dr Aijaz Rasool Chaudhry

  118. Exploring the Effect of Electron Withdrawing Groups on Optoelectronic Properties of Pyrazole Derivatives as Efficient Donor and Acceptor Materials for Photovoltaic Devices

    Article • Zeitschrift für Physikalische Chemie, November 2019, De Gruyter

    Dr Aijaz Rasool Chaudhry

  119. Exploring the opto-electronic and charge transfer nature of F-BODIPY derivatives at molecular level: A theoretical perspective

    Article • Chemical Physics, November 2019, Elsevier

    Dr Aijaz Rasool Chaudhry

  120. Optoelectronic properties of new direct bandgap polymorphs of single-layered Germanium sulfide

    Article • Ceramics International, October 2019, Elsevier

    Dr Aijaz Rasool Chaudhry

  121. Exploration of optoelectronic and photosensitization properties of triphenylamine-based organic dye on TiO2 surfaces

    Article • Journal of Computational Electronics, July 2019, Springer Science + Business Media

    Dr Aijaz Rasool Chaudhry

  122. Effect of extended alkyl auxiliary groups on optical and electronic properties of Benzo[2,1-b:3,4-b′:5,6-c″]trithiophene derivatives at bulk level: a first-principles study

    Article • Materials Research Express, July 2019, Institute of Physics Publishing

    Prof. Abdullah G Al-sehemi, Dr Aijaz Rasool Chaudhry

  123. Exploring the functional properties of Trimethoxy-Phenylpyridine as efficient optical and nonlinear optical material: A quantum chemical approach

    Article • Journal of Molecular Structure, June 2019, Elsevier

    Dr Aijaz Rasool Chaudhry

  124. Highly absorbent cubic structured Silicon-monochalcogenides: Promising materials for photovoltaic applications

    Article • Ceramics International, May 2019, Elsevier

    Dr Aijaz Rasool Chaudhry

  125. A systematic study of the effects of thionation in naphthalene dimide derivatives to tune their nonlinear optical properties

    Article • Journal of Molecular Graphics and Modelling, March 2019, Elsevier

    Dr Aijaz Rasool Chaudhry

  126. Exploring the effect of halogens on semiconducting nature of boron doped molecular precursor graphene nanoribbons at molecular and bulk level

    Article • Optik, February 2019, Elsevier

    Dr Aijaz Rasool Chaudhry

  127. Structural, electronic and optical properties of furan based materials at bulk level for photovoltaic applications: A first-principles study

    Article • Computational and Theoretical Chemistry, January 2019, Elsevier

    Dr Aijaz Rasool Chaudhry

  128. Thermoelectric properties of the novel cubic structured silicon monochalcogenides: A first-principles study

    Article • Journal of Alloys and Compounds, November 2018, Elsevier

    Dr Aijaz Rasool Chaudhry

  129. Tuning the Charge Transfer and Optoelectronic Properties of 4,6-Di(Thiophene-2-Yl)Pyrimidine Via Oligocenothiophene Substitution

    Article • Archives of Metallurgy and Materials, October 2018, Polish Academy of Sciences Chancellery

    Dr Aijaz Rasool Chaudhry

  130. Structural, Electronic and Nonlinear Optical Properties of Novel Derivatives of 9,12-Diiodo-1,2-dicarba-closo-dodecaborane: Density Functional Theory Approach

    Article • Zeitschrift für Naturforschung A, July 2018, De Gruyter

    Dr Aijaz Rasool Chaudhry

  131. Exploring the novel donor-nanotube archetype as an efficient third-order nonlinear optical material: asymmetric open-shell carbon nanotubes

    Article • Nanoscale, January 2018, Royal Society of Chemistry

    Dr Aijaz Rasool Chaudhry

  132. The structural, electro-optical, charge transport and nonlinear optical properties of oxazole (4 Z )-4-Benzylidene-2-(4-methylphenyl)-1,3-oxazol-5(4 H )-one derivative

    Article • Journal of King Saud University - Science, January 2018, Elsevier

    Dr Aijaz Rasool Chaudhry

  133. Exploring the charge transfer nature and electro-optical properties of anthracene based sensitizers @TiO 2 cluster

    Article • Journal of the Taiwan Institute of Chemical Engineers, November 2017, Elsevier

    Dr Aijaz Rasool Chaudhry

  134. Tuning of optoelectronic and charge transport properties in star shaped anthracenothiophene-pyrimidine derivatives as multifunctional materials

    Article • Optik, November 2017, Elsevier

    Dr Aijaz Rasool Chaudhry

  135. A comparative analysis of the optical and nonlinear optical properties of cross-shaped chromophores: Quantum chemical approach

    Article • Optik, October 2017, Elsevier

    Dr Aijaz Rasool Chaudhry

  136. Computational study of structural, optoelectronic and nonlinear optical properties of dynamic solid-state chalcone derivatives

    Article • Journal of Molecular Graphics and Modelling, August 2017, Elsevier

    Dr Aijaz Rasool Chaudhry

  137. Exploring the potential of boron-doped nanographene as efficient charge transport and nonlinear optical material: A first-principles study

    Article • Journal of Molecular Graphics and Modelling, August 2017, Elsevier

    Dr Aijaz Rasool Chaudhry

  138. First principles study of the n-channel thiophene based heterocyclic chalcones

    Article • Optik, June 2017, Elsevier

    Dr Aijaz Rasool Chaudhry

  139. How methoxy groups change nature of the thiophene based heterocyclic chalcones from p-channel to ambipolar transport semiconducting materials

    Article • Journal of King Saud University - Science, April 2017, Elsevier

    Dr Aijaz Rasool Chaudhry

  140. Electro-optical, nonlinear and charge transfer properties of naphthalene based compounds: A dual approach study

    Article • Optik, March 2017, Elsevier

    Dr Aijaz Rasool Chaudhry

  141. First principles study for the key electronic, optical and nonlinear optical properties of novel donor-acceptor chalcones

    Article • Journal of Molecular Graphics and Modelling, March 2017, Elsevier

    Dr Aijaz Rasool Chaudhry

  142. First-principles study of nitrogen-doped nanographene as an efficient charge transport and nonlinear optical material

    Article • RSC Advances, January 2017, Royal Society of Chemistry

    Prof. Abdullah G Al-sehemi, Dr Aijaz Rasool Chaudhry

  143. Exploring the possible existence of oxygen-bridged planarized 4-aminopyridine: promising structure, charge transport and nonlinear optical properties

    Article • Journal of Materials Chemistry C, January 2017, Royal Society of Chemistry

    Dr Aijaz Rasool Chaudhry

  144. The electro-optical and charge transport study of imidazolidin derivative: Quantum chemical investigations

    Article • Journal of Saudi Chemical Society, November 2016, Elsevier

    Professor Abdullah M. Asiri, Dr. MOHD. SHKIR, Prof. Dr. Abdullah M. Asiri, Dr Aijaz Rasool Chaudhry

  145. The structural, electro-optical, charge transport and nonlinear optical properties of 2-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]indan-1,3-dione

    Article • Optik, November 2016, Elsevier

    Prof. Dr. Abdullah M. Asiri, Dr Aijaz Rasool Chaudhry

  146. A first-principles study of the linear and nonlinear optical properties of isoxazole derivatives

    Article • Journal of Theoretical and Computational Chemistry, November 2016, World Scientific Pub Co Pte Lt

    Dr Aijaz Rasool Chaudhry

  147. Optoelectronic properties of naphtho[2, 1-b:6, 5-b′]difuran derivatives for photovoltaic application: a computational study

    Article • Journal of Molecular Modeling, September 2016, Springer Science + Business Media

    Dr Aijaz Rasool Chaudhry

  148. Tuning the push–pull configuration for efficient second-order nonlinear optical properties in some chalcone derivatives

    Article • Journal of Molecular Graphics and Modelling, July 2016, Elsevier

    Dr Aijaz Rasool Chaudhry

  149. Investigating the effect of acene-fusion and trifluoroacetyl substitution on the electronic and charge transport properties by density functional theory

    Article • Journal of Saudi Chemical Society, May 2016, Springer Science + Business Media

    Professor Abdullah M. Asiri, Dr Aijaz Rasool Chaudhry

  150. The impact of position and number of methoxy group(s) to tune the nonlinear optical properties of chalcone derivatives: a dual substitution strategy

    Article • Journal of Molecular Modeling, March 2016, Springer Science + Business Media

    Dr. MOHD. SHKIR, Prof. Dr. Abdullah M. Asiri, Dr Aijaz Rasool Chaudhry

  151. Molecular structure, vibrational, optical, molecular first order hyperpolarizability analysis of {Dibromobis(l-proline)zinc(II)}: A novel nonlinear optical material

    Article • Optik, March 2016, Elsevier

    Dr. MOHD. SHKIR, Dr Aijaz Rasool Chaudhry

  152. Role of a singlet diradical character in carbon nanomaterials: a novel hot spot for efficient nonlinear optical materials

    Article • Nanoscale, January 2016, Royal Society of Chemistry

    Dr Aijaz Rasool Chaudhry

  153. In-depth quantum chemical investigation of electro-optical and charge-transport properties of trans-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

    Article • Comptes Rendus Chimie, December 2015, Elsevier

    Dr. MOHD. SHKIR, Prof. Dr. Abdullah M. Asiri, Dr Aijaz Rasool Chaudhry

  154. Electro-optical and charge injection investigations of the donor-π-acceptor triphenylamine, oligocene–thiophene–pyrimidine and cyanoacetic acid based multifunctional dyes

    Article • Journal of King Saud University - Science, October 2015, Elsevier

    Dr. MOHD. SHKIR, Dr Aijaz Rasool Chaudhry

  155. Effect of donor strength of extended alkyl auxiliary groups on optoelectronic and charge transport properties of novel naphtha[2,1-b:6,5-b′]difuran derivatives: simple yet effective strategy

    Article • Journal of Molecular Modeling, July 2015, Springer Science + Business Media

    Dr Aijaz Rasool Chaudhry

  156. Quantum chemical investigation of spectroscopic studies and hydrogen bonding interactions between water and methoxybenzeylidene-based humidity sensor

    Article • Journal of Theoretical and Computational Chemistry, June 2015, World Scientific Pub Co Pte Lt

    Dr Aijaz Rasool Chaudhry

  157. The effect of anchoring groups on the electro-optical and charge injection in triphenylamine derivatives@Ti6O12

    Article • Journal of Theoretical and Computational Chemistry, June 2015, World Scientific Pub Co Pte Lt

    Dr Aijaz Rasool Chaudhry

  158. Diradical character and nonlinear optical properties of buckyferrocenes: focusing on the use of suitably modified fullerene fragments

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr. MOHD. SHKIR, Dr Aijaz Rasool Chaudhry

  159. How does the increment of hetero-cyclic conjugated moieties affect electro-optical and charge transport properties of novel naphtha-difuran derivatives? A computational approach

    Article • Journal of Molecular Modeling, December 2014, Springer Science + Business Media

    Dr Aijaz Rasool Chaudhry

  160. How does hybrid bridging core modification enhance the nonlinear optical properties in donor-π-acceptor configuration? A case study of dinitrophenol derivatives

    Article • Journal of Computational Chemistry, November 2014, Wiley

    Dr. MOHD. SHKIR, Dr Aijaz Rasool Chaudhry

  161. Effect of heteroatoms substitution on electronic, photophysical and charge transfer properties of naphtha [2,1-b:6,5-b′] difuran analogues by density functional theory

    Article • Computational and Theoretical Chemistry, October 2014, Elsevier

    Dr Aijaz Rasool Chaudhry

  162. Effects of Electron Withdrawing Groups on Transfer Integrals, Mobility, Electronic and Photo-Physical Properties of Naphtho[2,1-b:6,5-b′]Difuran Derivatives: A Theoretical Study

    Article • Science of Advanced Materials, August 2014, American Scientific Publishers

    Dr Aijaz Rasool Chaudhry

  163. Influence of push–pull configuration on the electro-optical and charge transport properties of novel naphtho-difuran derivatives: a DFT study

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Dr Aijaz Rasool Chaudhry

  164. Quantum chemical approach toward the electronic, photophysical and charge transfer properties of the materials used in organic field-effect transistors

    Article • Materials Chemistry and Physics, March 2013, Elsevier

    Dr Aijaz Rasool Chaudhry