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RESEARCH PAPER · RSC Advances · 2021

DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties

Asmat Ullah Khan, Rasheed Ahmad Khera, Naveed Anjum, Rao Aqil Shehzad, Saleem Iqbal, Khurshid Ayub, Javed Iqbal M

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DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical propertiesOriginalSuper alkali (OLi3) doped boron nitride with enhanced nonlinear optical behavior33Designing of benzodithiophene acridine based Donor materials with favorable photovoltaic parameters for efficient organic solar cell88Study of nonlinear optical properties of superhalogen and superalkali doped phosphorene32DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties51Tuning the optoelectronic properties of superalkali doped phosphorene11Electro-optical and charge transport properties of chalcone derivatives using a dual approach from molecule to material level simulations21Molecular engineering strategy of naphthalimide based small donor molecules for high-performance organic solar cells62Shedding Light on the Optical and Nonlinear Optical Properties of Super-Alkali Doped Borophene0DFT study of OLi3 and MgF3 doped boron nitride with enhanced nonlinear optical behavior27The role of center-N-doping in non-radiative recombination loss of nitrogen-doped graphene quantum dots27Environmentally compatible and highly improved hole transport materials (HTMs) based on benzotrithiophene (BTT) skeleton for perovskite as well as narrow bandgap donors for organic solar cells98Silver cluster doped graphyne (GY) with outstanding non-linear optical properties51Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene16Tuning the optoelectronic properties of indacenodithiophene based derivatives for efficient photovoltaic applications: A DFT approach72Enhancement in non-linear optical properties of carbon nitride (C2N) by doping superalkali (Li3O): A DFT study37Reactive azo compounds as a potential chemotherapy drugs in the treatment of malignant glioblastoma (GBM): Experimental and theoretical studies90Assessment of XC functionals for the study of organic molecules with superhalogen substitution. A systematic comparison between DFT and CCSD(T)6Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study20Enhancement of NLO properties of supersalt (Al(BH4)3)-doped graphene: a DFT study13DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties55A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B12N12) Doped with Super Salt (P7BaNO3)28Tuning the photovoltaic parameters of spiro[fluorenexanthene]-diol (SFX-OH)-based crosslinked donor materials for efficient organic solar cells5Alkaline earth metals doped C2N with enhanced non-linear optical properties7A DFT study of nonlinear optical response of supersalt (Al(BH4)3) doped boron nitride13DFT study of super-halogen (Al7) doped carbon nitride (C2N) and its nonlinear optical properties15Connecting two intrinsic electron donor and acceptor moieties through distinctive π-bridging units to explore their optical and nonlinear optical properties31Laser-Shock-Driven In Situ Evolution of Atomic Defect and Piezoelectricity in Graphitic Carbon Nitride for the Ionization in Mass Spectrometry26Growth and characterization of l-ornithine monohydrochloride single crystal doped with Co2+ and Mn2+ ions for NLO applications2Novel endohedrally and exohedrally metals (Li, Na, and K, Ag) doped (15-crown-5) with remarkable electronic, static and dynamic NLO response7DFT study of enhancement in nonlinear optical response of exohedrally and endohedrally alkaline earth metals (Be, Mg, Ca) doped adamanzane14Exohedrally and endohedrally doped calix-4-pyrrole surface by alkali and alkaline earth metals for potential applications as high-performance NLO materials11In Situ Evolution of Atomic Defect and Piezoelectricity in Graphitic Carbon Nitride Nanosheet (G-C3N4 NS) by Short Laser Pulse for the Ionization in Mass Spectrometry0Nonlinear optical properties of superalkali@teetotum boron clusters with potential applications on the electro-optic modulator6The Electronic Properties of Cadmium Naphthalene Diimide Coordination Complex8Quantum chemical study of structural, linear, and nonlinear optical response of pure silver clusters Agn (n = 2–10)16Nonlinear Optical Properties of Hybrid Materials of Neodymium Metal Doped Boron Nitride: Comprehensively Study via Silico-Technique9Exploring Nonlinear Optical Properties of Perylene Diimide Derivatives and Biomolecules: A Computational Supramolecular Study2Exohedrally and endohedrally doped 15-crown-5 (a crown ether) surface by metals for potential applications as high-performance NLO materials6End-capped engineering of carbazole based dopant free hole transporting material with improved power conversion efficiency12Investigating the impact of end-capped acceptor alterations to dimethyl fluorene-based hole transporting material for perovskite solar cells24Optimal balance: alkali metal-doped boron carbide nanosheets achieve superior stability and nonlinear optical responsiveness3‘Exploration of photovoltaic behavior of bithiophene-functionalized dispiro-oxepine based hole-transporting materials for efficient perovskite solar cells’2Exploring the nonlinear optical characteristics of supersalt-decorated graphyne via DFT analysis: unveiling quantum insights into light-matter interaction2Scandium and Titanium doped hexamine for remarkable nonlinear optical properties: a DFT study5Melanoma Cancer Evaluation with ADME and Molecular Docking Analysis, DFT Calculations of (E)-methyl 3-(1-(4-methoxybenzyl)-2,3-dioxoindolin-5-yl)-acrylate Molecule17Tailoring of the thieno [3,2-b] thiophene-based molecule towards promising hole transporting materials for perovskite solar cells5Designing of halogenated and traditional donor–acceptors composites for high-performance nonlinear optical applications6Optoelectronic and Nonlinear Optical Behavior of Corner‐Functionalized Borophene Derivatives and Composites Doped with Polyaniline5The role of single copper atoms in enhancing the photocatalytic activity of carbon nitride for selective oxidation6Unveiling the photocatalytic potential of mesoporous carbon nitride in environmental applications: Properties, synthesis and doping strategies11ANALYSIS BY DFT, ADME AND DOCKING STUDIES OF N'-(4-HYDROXY-3-METHOXYBENZYLIDENE)NAPHTHO[2,3-B]FURAN-2-CARBOHYDRAZIDE11Systematic Computational Designing of Efficient Phenalene and Pyrene Based Derivatives to Tune the Optical and Nonlinear Optical Response4Bimetallic doping of benzocryptand with alkaline earth metals for outstanding nonlinear optical response; a DFT study1Scandium‐ and Titanium‐Doped Adamanzane Complexant: A Computational Investigation Revealing Enhanced Nonlinear Optical Properties0Quantum chemical insights into the role of azocyclic donors on second and third-order NLO responses of organic frameworks0Electronic, optoelectronic, and optical properties of the imide cyclo[18]carbon molecules: insights into the impact of imide groups1Correlation between structural features and optoelectronic properties in superhalogen doped hexaazakekulenes1A theoretical study of face-specific alkali-metal-decorated gold (Au 8 ) tetrad clusters with enhanced electrical and nonlinear optical properties0Hollow porous carbon nitride nanotubes with efficient photocatalytic H 2 O 2 generation in pure water0One-step synthesis of porous chlorine-modified graphitic carbon nitrides for efficient photocatalytic degradation of bisphenol A: DFT insights and mechanistic pathways under visible light6Integrating DFT insights and photocatalytic performance of halogen-doped graphitic carbon nitride for sustainable wastewater remediation0Nonlinear optical responses of superatom-metallocarbohedrene assemblies1High‐Sensitivity Detection of Volatile Organic Compounds Using Cu and Fe Co‐Doped Graphitic Carbon Nitride: Density Functional Theory Study0

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  1. Super alkali (OLi3) doped boron nitride with enhanced nonlinear optical behavior

    Journal of Nonlinear Optical Physics & Materials · 2020-03-01

    Ali Raza Ayub, Rao Aqil Shehzad, Saleh S. Alarfaji, Javed Iqbal M

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  2. Designing of benzodithiophene acridine based Donor materials with favorable photovoltaic parameters for efficient organic solar cell

    Computational and Theoretical Chemistry · 2021-03-26

    Quratul Ain, Rao Aqil Shehzad, Umer Yaqoob, Arooba Sharif, Zubia Sajid, Sidra Rafiq, Saleem Iqbal, Muhammad Khalid, Javed Iqbal M

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  3. Study of nonlinear optical properties of superhalogen and superalkali doped phosphorene

    Journal of Molecular Structure · 2021-03-26

    Rida Kiran, Rasheed Ahmad Khera, Asmat Ullah Khan, Ayesha Ayoub, Naseem Iqbal, Khurshid Ayub, Javed Iqbal M

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  4. DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties

    Journal of Molecular Modeling · 2021-05-26

    Muhammad Ishaq, Rao Aqil Shehzad, Muhammad Shahzad Yaseen, Saleem Iqbal, Khurshid Ayub, Javed Iqbal M

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  5. Tuning the optoelectronic properties of superalkali doped phosphorene

    Journal of Molecular Graphics and Modelling · 2021-06-26

    Ayesha Hanif, Rida Kiran, Rasheed Ahmad Khera, Ayesha Ayoub, Khurshid Ayub, Javed Iqbal M

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

    Computational and Theoretical Chemistry · 2021-06-30

    Rao Aqil Shehzad, Shabbir Muhammad, Aijaz Rasool Chaudhry, Soichi Ito, Javed Iqbal M, Muhammad Khalid, Zouhaier Aloui, Hong‐Liang Xu

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  7. Molecular engineering strategy of naphthalimide based small donor molecules for high-performance organic solar cells

    Computational and Theoretical Chemistry · 2021-08-18

    Naila Naeem, Tahreem Tahir, Muhammad Ans, Alvina Rasool, Rao Aqil Shehzad, Javed Iqbal M

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  8. Shedding Light on the Optical and Nonlinear Optical Properties of Super-Alkali Doped Borophene

    Research Square · 2021-09-14

    Muhammad Hussnain, Rao Aqil Shehzad, Shabbir Muhammad, Javed Iqbal M, Abdullah Godran Al-Sehemi, Saleh S. Alarfaji, Khurshid Ayub, Muhammad Shahzad Yaseen

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  9. DFT study of OLi3 and MgF3 doped boron nitride with enhanced nonlinear optical behavior

    Journal of Molecular Structure · 2021-11-16

    Saqib Shafiq, Rao Aqil Shehzad, Muhammad Shahzad Yaseen, Khurshid Ayub, Ali Raza Ayub, Javed Iqbal M, Khaled Hussein Mahmoud, Zeinhom Mohamed El-Bahy

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  10. The role of center-N-doping in non-radiative recombination loss of nitrogen-doped graphene quantum dots

    Materials Science in Semiconductor Processing · 2021-11-19

    Peng Cui, Yuan Xue

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  11. Environmentally compatible and highly improved hole transport materials (HTMs) based on benzotrithiophene (BTT) skeleton for perovskite as well as narrow bandgap donors for organic solar cells

    Solar Energy · 2021-12-20

    Saba Zahid, Alvina Rasool, Muhammad Ans, Mohammed Salim Akhter, Javed Iqbal M, Mohammed Sultan Al-Buriahi, Sultan E. Alomairy, Ziyad Awadh Alrowaili

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  12. Silver cluster doped graphyne (GY) with outstanding non-linear optical properties

    RSC Advances · 2022-01-01

    Saba Zahid, Alvina Rasool, Ali Raza Ayub, Khurshid Ayub, Javed Iqbal M, Mohammed Sultan Al-Buriahi, Norah Muhammad Alwadai, H.H. Somaily

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  13. Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene

    Journal of Molecular Modeling · 2022-01-26

    Muhammad Hussnain, Rao Aqil Shehzad, Shabbir Muhammad, Javed Iqbal M, Abdullah Godran Al-Sehemi, Saleh S. Alarfaji, Khurshid Ayub, Muhammad Shahzad Yaseen

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  14. Tuning the optoelectronic properties of indacenodithiophene based derivatives for efficient photovoltaic applications: A DFT approach

    Chemical Physics Letters · 2022-02-08

    Iqra Zubair, Rasheed Ahmad Khera, Sahar Javaid Akram, Yaser Abdel-Moemen El-Badry, Muhammad Umar Saeed, Javed Iqbal M

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  15. Enhancement in non-linear optical properties of carbon nitride (C2N) by doping superalkali (Li3O): A DFT study

    Computational and Theoretical Chemistry · 2022-02-23

    Talha Ishfaq, Rasheed Ahmad Khera, Saba Zahid, Umer Yaqoob, Rao Aqil Shehzad, Khurshid Ayub, Javed Iqbal M

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  16. Reactive azo compounds as a potential chemotherapy drugs in the treatment of malignant glioblastoma (GBM): Experimental and theoretical studies

    Journal of Photochemistry and Photobiology · 2022-03-09

    Akaninyene D. Udoikono, Hitler Louis, Ededet A. Eno, Ernest Chiedoziam Agwamba, Tomsmith O. Unimuke, Azuaga T. Igbalagh, Henry Okon Edet, Joseph O. Odey, Adedapo Sunday Adeyinka

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  17. Assessment of XC functionals for the study of organic molecules with superhalogen substitution. A systematic comparison between DFT and CCSD(T)

    The Journal of Chemical Physics · 2022-04-25

    Jinfeng Li, Jia-Hui Wang, Bing Zhu Yin

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  18. Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study

    Journal of Molecular Graphics and Modelling · 2022-04-28

    Alvina Rasool, Saba Zahid, Nada Alfryyan, Ali Raza Ayub, Khurshid Ayub, Mohammed Salim Akhter, Javed Iqbal M, Mohammed Sultan Al-Buriahi, El Sayed Yousef

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  19. Enhancement of NLO properties of supersalt (Al(BH4)3)-doped graphene: a DFT study

    Journal of Molecular Modeling · 2022-05-23

    Humera, Ijaz Ahmad Bhatti, Muhammad Rameez Mohsin, Nyla Amjad, Rao Aqil Shehzad, Khurshid Ayub, Javed Iqbal M, T.A. Taha

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  20. DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties

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  21. A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B12N12) Doped with Super Salt (P7BaNO3)

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    Ali Raza Ayub, Umer Yaqoob, Sidra Rafiq, Rao Aqil Shehzad, Khurshid Ayub, Javed Iqbal M, Hui Li, Khaled Hussein Mahmoud, Khaled A. Elsayed

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  22. Tuning the photovoltaic parameters of spiro[fluorenexanthene]-diol (SFX-OH)-based crosslinked donor materials for efficient organic solar cells

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  23. Alkaline earth metals doped C2N with enhanced non-linear optical properties

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  24. A DFT study of nonlinear optical response of supersalt (Al(BH4)3) doped boron nitride

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  25. DFT study of super-halogen (Al7) doped carbon nitride (C2N) and its nonlinear optical properties

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  26. Connecting two intrinsic electron donor and acceptor moieties through distinctive π-bridging units to explore their optical and nonlinear optical properties

    Materials Science in Semiconductor Processing · 2022-08-26

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  27. Laser-Shock-Driven In Situ Evolution of Atomic Defect and Piezoelectricity in Graphitic Carbon Nitride for the Ionization in Mass Spectrometry

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    Moon‐Ju Kim, Joo-Yoon Noh, Tae Gyeong Yun, Min‐Jung Kang, Dong Hee Son, Jae‐Chul Pyun

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  28. Growth and characterization of l-ornithine monohydrochloride single crystal doped with Co2+ and Mn2+ ions for NLO applications

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    Binay Kumar, Medikere Revanasiddappa Jagadeesh, H.M. Suresh Kumar

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  29. Novel endohedrally and exohedrally metals (Li, Na, and K, Ag) doped (15-crown-5) with remarkable electronic, static and dynamic NLO response

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  30. DFT study of enhancement in nonlinear optical response of exohedrally and endohedrally alkaline earth metals (Be, Mg, Ca) doped adamanzane

    International Journal of Quantum Chemistry · 2022-12-01

    Amina Rafique, Hadia Maqbool, Rao Aqil Shehzad, Ijaz Ahmad Bhatti, Khurshid Ayub, Abraham Elmushyakhi, Ahmed M. Shawky, Javed Iqbal M

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  31. Exohedrally and endohedrally doped calix-4-pyrrole surface by alkali and alkaline earth metals for potential applications as high-performance NLO materials

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  32. In Situ Evolution of Atomic Defect and Piezoelectricity in Graphitic Carbon Nitride Nanosheet (G-C3N4 NS) by Short Laser Pulse for the Ionization in Mass Spectrometry

    Springer theses · 2023-01-01

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  33. Nonlinear optical properties of superalkali@teetotum boron clusters with potential applications on the electro-optic modulator

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  34. The Electronic Properties of Cadmium Naphthalene Diimide Coordination Complex

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  35. Quantum chemical study of structural, linear, and nonlinear optical response of pure silver clusters Agn (n = 2–10)

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  36. Nonlinear Optical Properties of Hybrid Materials of Neodymium Metal Doped Boron Nitride: Comprehensively Study via Silico-Technique

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  37. Exploring Nonlinear Optical Properties of Perylene Diimide Derivatives and Biomolecules: A Computational Supramolecular Study

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  38. Exohedrally and endohedrally doped 15-crown-5 (a crown ether) surface by metals for potential applications as high-performance NLO materials

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  39. End-capped engineering of carbazole based dopant free hole transporting material with improved power conversion efficiency

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  40. Investigating the impact of end-capped acceptor alterations to dimethyl fluorene-based hole transporting material for perovskite solar cells

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  41. Optimal balance: alkali metal-doped boron carbide nanosheets achieve superior stability and nonlinear optical responsiveness

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  43. Exploring the nonlinear optical characteristics of supersalt-decorated graphyne via DFT analysis: unveiling quantum insights into light-matter interaction

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  44. Scandium and Titanium doped hexamine for remarkable nonlinear optical properties: a DFT study

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  46. Tailoring of the thieno [3,2-b] thiophene-based molecule towards promising hole transporting materials for perovskite solar cells

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

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  48. Optoelectronic and Nonlinear Optical Behavior of Corner‐Functionalized Borophene Derivatives and Composites Doped with Polyaniline

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  49. The role of single copper atoms in enhancing the photocatalytic activity of carbon nitride for selective oxidation

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  50. Unveiling the photocatalytic potential of mesoporous carbon nitride in environmental applications: Properties, synthesis and doping strategies

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