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RESEARCH PAPER · Journal of Photochemistry and Photobiology A Chemistry · 2023

First theoretical framework of superalkali metals [M3X(M = Li, Na, k; X = O, S, F, N)] doped all-boron B38 nanocluster: A promising class of nonlinear optical materials for optoelectronic applications

Muhammad Usman Khan, Muhammad Ramzan Saeed Ashraf Janjua, Junaid Yaqoob, Riaz Hussain, Muhammad Khalid, Asad Syed, Abdallah Mohamed Elgorban, Nouf S. S. Zaghloul

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First theoretical framework of superalkali metals [M3X(M = Li, Na, k; X = O, S, F, N)] doped all-boron B38 nanocluster: A promising class of nonlinear optical materials for optoelectronic applicationsOriginalInvestigating the drug carrying ability of Al and Ga doped B12N12 nanocages for 5-fluorouracil based on DFT18Exploring the Bicorannulenyl Surface for Alkali Metal Doping: Towards a New NLO Material10Advancing optoelectronic performance of organic solar cells: Computational modeling of non-fullerene donor based on end-capped triphenyldiamine (TPDA) molecules28The Effects of Conjugated Fused Ring System: An Investigation of Electronic, Nonlinear Optical, X-Ray Structural Properties and Computational Studies on Chalcone Derivatives15In silico end‐capped engineering of 4,4′‐dimethyl‐[2, 2′‐bithiazole] core‐based acceptor materials for high‐performance organic solar cells16Structural, Non-linear optical response and ultraviolet transparency of superalkalis (Li3O, Na3O, K3O)-doped bowel shape silicon carbide nanoclusters6Nonlinear optical response of Li n ClK (n = 1–6) superalkali clusters1Torch-like high-performance NLO and electrochromic bifunctional molecular switch exhibiting superalkalide and superalkali metal salt characteristics7Investigation of nonlinear optical properties of a group of transition metal-decorated B12N12 nanocages: A DFT study10Enhanced hydrogen storage of alkaline earth metal-decorated Bn (n = 3–14) nanoclusters: a DFT study6A Highly Stable Microporous Calcium-Based MOF for C2H2/CO2 Separation with Low Regenerative Energy21Nonlinear optical properties of KnCl (n = 2–7) superalkali clusters3A first principles based prediction of electronic and nonlinear optical properties towards cyclopenta thiophene chromophores with benzothiophene acceptor moieties10Deciphering the impact of superalkali metals [M3O (M = Li, Na, K)] doping on sulflower for enhanced NLO responses with efficient energetic offsets: A density functional theory perspective7DFT molecular simulations for designing anthradithiophene-based photo and thermally stable solar cell compounds with enhanced fill factor, open-circuit voltage, and optoelectronic properties17A comparative analysis of X-encapsulated (X= F− , Cl− , Br− ) and doped B38 (Al or N atom) nanocages for lithium-ion Batteries1Study of heteroatom-doped graphene properties using DFT/TD-DFT, QTAIM, NBO, and NCI calculations14A path to the formation of superacids HPtnF5n+1(n=1–3) and their ability to form supersalts by using the ab initio technique0Optimization of nonlinear properties of C 6 O 6 Li 6 -doped alkalides via group I/III doping for unprecedented charge transfer and advancements in optoelectronics1Elucidating the Potential of Nonlinear Optical Behavior of Azo Dyes for Advanced Laser‐Based Technologies33Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach12Symmetry Breaking and Charge Delocalization as Key Drivers Toward Tuning Electronic, Static and Frequency-Dependent NLO Properties in Alkali Metal-Substituted [Mn; M =Li, Na, K; n =1–4] Tetracyclopentatetraphenylene Derivatives: A DFT Investigation for Electro-Optic Applications0Dielectric Properties Behavior in Borospherene B40 Nanostructure Using the Blume–Emery–Griffiths Model: Monte Carlo Simulations0Exploring the Potential of AuSb and Ca/K/Mg‐Decorated Nanocages as a Promising Tool for Adsorption of Thymine (DMP): DFT Investigations11Decorated BN nanocones as NLO-active nanocarriers of nitrosourea anticancer drug: A DFT study2Crystal engineering of Cu(II) coordination polymer: optical properties and theoretical studies3An in-silico study of supramolecular interactions between 2,6-diisopropylphenyl derivatives of PDI and their GMP-doped composites to tune their optoelectronic response4Quantum chemical engineering of enhanced nonlinear optical responses in alkali metal-doped diazadioxacirculenes for molecular photonics2Cooperative electronic effects of Na + and Ca 2+ on an oxygenated aromatic model0Evaluation of Electronic, Optoelectronic, and Nonlinear Optical Responses in Functionalized Pyrazine Chromophores: A Density Functional Theory Study1Solvent-driven modulation of structural and nonlinear optical properties of a novel hydrazide derivative: synthesis, DFT, and TD-DFT study1Tuning the frontier molecular orbitals of benzothiophene derivatives to suppress energy loss and improve organic solar cell efficiency: A DFT study2Nonlinear optical responses of superatom-metallocarbohedrene assemblies1Engineering hyperpolarizable coinage metal-functionalized P-flowers for next-generation photonic devices0

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  1. Investigating the drug carrying ability of Al and Ga doped B12N12 nanocages for 5-fluorouracil based on DFT

    New Journal of Chemistry · 2023-01-01

    ShiQuan Wu, Li Li, Qi-Qi Liang, Hua-Xu Gao, De‐Yuan Hu, Tianyu Tang, Yan-Lin Tang

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  2. Exploring the Bicorannulenyl Surface for Alkali Metal Doping: Towards a New NLO Material

    ChemistrySelect · 2023-06-01

    Azra Parveen, Junaid Yaqoob, Shahzaib Ijaz, Rimsha Baloach, Muhammad Usman Khan, Riaz Hussain, Hala M. Abo‐Dief, ‏Abdullah K. Alanazi, Zeinhom Mohamed El-Bahy

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  3. Advancing optoelectronic performance of organic solar cells: Computational modeling of non-fullerene donor based on end-capped triphenyldiamine (TPDA) molecules

    Computational and Theoretical Chemistry · 2023-06-13

    Mohsen Doust Mohammadi, Faheem Abbas, Hitler Louis, Onyinye Joy Ikenyirimba, Gideon E. Mathias, Faiza Shafiq

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  4. The Effects of Conjugated Fused Ring System: An Investigation of Electronic, Nonlinear Optical, X-Ray Structural Properties and Computational Studies on Chalcone Derivatives

    Polycyclic aromatic compounds · 2023-06-15

    Dian Alwani Zainuri, Mundzir Abdullah, Siti Nabilla Aliya Mohd Nizar, Siti Noor Farhana Ab Rahman, Nurhamidahtulhusna Zahari, Muhamad Fikri Zaini, Mohamad Aizat Abu Bakar, Suhana Arshad, Ibrahim Abdul Razak

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  5. In silico end‐capped engineering of 4,4′‐dimethyl‐[2, 2′‐bithiazole] core‐based acceptor materials for high‐performance organic solar cells

    Journal of Physical Organic Chemistry · 2023-07-06

    Samreen Kousar, Fatiqa Zafar, Asifa Rani, Riaz Hussain, Javed Iqbal M, Muhammad Amin Abid, Waseeq-ul-Islam Zafar, Muhammad Adnan, Mahrzadi Noureen Shahi

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  6. Structural, Non-linear optical response and ultraviolet transparency of superalkalis (Li3O, Na3O, K3O)-doped bowel shape silicon carbide nanoclusters

    Inorganic Chemistry Communications · 2023-08-30

    Naveen Kosar, Sana Noreen, Khurshid Ayub, Muhammad Imran, Tariq Mahmood

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  7. Nonlinear optical response of Li n ClK (n = 1–6) superalkali clusters

    Zeitschrift für Naturforschung A · 2023-10-30

    Şükrü Şentürk, Yavuz Ekíncíoğlu, Ümit Doğan

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  8. Torch-like high-performance NLO and electrochromic bifunctional molecular switch exhibiting superalkalide and superalkali metal salt characteristics

    Journal of Molecular Structure · 2023-11-03

    Jia Li, Yinfeng Wang, Jiangen Huang, Kai Yang, Kai Yang, Xuexia Liu, Zhi‐Ru Li

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  9. Investigation of nonlinear optical properties of a group of transition metal-decorated B12N12 nanocages: A DFT study

    Physica B Condensed Matter · 2024-01-05

    Maryam Souri

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  10. Enhanced hydrogen storage of alkaline earth metal-decorated Bn (n = 3–14) nanoclusters: a DFT study

    Journal of Molecular Modeling · 2024-01-31

    Parimala devi Duraisamy, Prince Makarios Paul S, Praveena Gopalan, Abiram Angamuthu

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  11. A Highly Stable Microporous Calcium-Based MOF for C2H2/CO2 Separation with Low Regenerative Energy

    Inorganic Chemistry · 2024-04-22

    Lulu Zhang, Feifan Lang, Xiao‐Juan Xi, Shunxian Yin, Jiandong Pang, Wenjun Zheng, Xian‐He Bu

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  12. Nonlinear optical properties of KnCl (n = 2–7) superalkali clusters

    Physica Scripta · 2024-05-30

    Şükrü Şentürk, Fraidoon Fardad, Yavuz Ekíncíoğlu

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  13. A first principles based prediction of electronic and nonlinear optical properties towards cyclopenta thiophene chromophores with benzothiophene acceptor moieties

    Scientific Reports · 2024-06-17

    Saadia Haq, Muhammad Khalid, Ajaz Hussain, Muhammad Haroon, Saad M. Alshehri

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  14. Deciphering the impact of superalkali metals [M3O (M = Li, Na, K)] doping on sulflower for enhanced NLO responses with efficient energetic offsets: A density functional theory perspective

    Computational and Theoretical Chemistry · 2024-06-30

    Ujala Aslam, Junaid Yaqoob, Muhammad Usman Khan, Mazhar Amjad Gilani, Abrar U. Hassan, Saad M. Alshehri

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  15. DFT molecular simulations for designing anthradithiophene-based photo and thermally stable solar cell compounds with enhanced fill factor, open-circuit voltage, and optoelectronic properties

    Computational and Theoretical Chemistry · 2024-07-18

    Sana Waheed, Muhammad Usman Khan, Abida Anwar, Ghulam Mustafa, Abrar U. Hassan, Tansir Ahamad, Muhammad Ramzan Saeed Ashraf Janjua

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  16. A comparative analysis of X-encapsulated (X= F− , Cl− , Br− ) and doped B38 (Al or N atom) nanocages for lithium-ion Batteries

    Synthetic Metals · 2024-09-24

    Jabir H.A. Al-Fahemi, Kamal A. Soliman

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  17. Study of heteroatom-doped graphene properties using DFT/TD-DFT, QTAIM, NBO, and NCI calculations

    Structural Chemistry · 2024-12-04

    Ines Boudjahem, Abderrafik Nemamcha, Hayet Moumeni, Nawal Brahimi

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  18. A path to the formation of superacids HPtnF5n+1(n=1–3) and their ability to form supersalts by using the ab initio technique

    Journal of the Indian Chemical Society · 2024-12-15

    Vijay Singh, Divyanshi Shukla, Apoorva Dwivedi, D.D. Dubey, Sugriva Nath Tiwari, Said Ali Hamad Vuai, Anoop Kumar Pandey

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  19. Optimization of nonlinear properties of C 6 O 6 Li 6 -doped alkalides via group I/III doping for unprecedented charge transfer and advancements in optoelectronics

    Physical Chemistry Chemical Physics · 2024-12-23

    Naveen Kosar, Khurshid Ayub, Abdulaziz A. Al‐Saadi, Muhammad Imran, Tariq Mahmood

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  20. Elucidating the Potential of Nonlinear Optical Behavior of Azo Dyes for Advanced Laser‐Based Technologies

    Advanced Theory and Simulations · 2025-01-06

    Muhammad Naeem Mustafa, Fakhar Hussain, Muzammil Hussain, Riaz Hussain, Khurshid Ayub, Shabbir Muhammad, Muhammad Usman Khan, Muhammad Ehsan, Muhammad Adnan

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  21. Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach

    Scientific Reports · 2025-04-17

    Saadia Haq, Muhammad Khalid, Ataualpa Albert Carmo Braga, Norah Saad Alhokbany, Ke Chen

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  22. Symmetry Breaking and Charge Delocalization as Key Drivers Toward Tuning Electronic, Static and Frequency-Dependent NLO Properties in Alkali Metal-Substituted [Mn; M =Li, Na, K; n =1–4] Tetracyclopentatetraphenylene Derivatives: A DFT Investigation for Electro-Optic Applications

    Journal of Computational Biophysics and Chemistry · 2025-05-21

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  23. Dielectric Properties Behavior in Borospherene B40 Nanostructure Using the Blume–Emery–Griffiths Model: Monte Carlo Simulations

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  24. Exploring the Potential of AuSb and Ca/K/Mg‐Decorated Nanocages as a Promising Tool for Adsorption of Thymine (DMP): DFT Investigations

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    Jamelah S. Al‐Otaibi, Yohannan Sheena Mary, Maria Cristina Gamberini

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  25. Decorated BN nanocones as NLO-active nanocarriers of nitrosourea anticancer drug: A DFT study

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  26. Crystal engineering of Cu(II) coordination polymer: optical properties and theoretical studies

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  27. An in-silico study of supramolecular interactions between 2,6-diisopropylphenyl derivatives of PDI and their GMP-doped composites to tune their optoelectronic response

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  28. Quantum chemical engineering of enhanced nonlinear optical responses in alkali metal-doped diazadioxacirculenes for molecular photonics

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  29. Cooperative electronic effects of Na + and Ca 2+ on an oxygenated aromatic model

    New Journal of Chemistry · 2026-01-01

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  30. Evaluation of Electronic, Optoelectronic, and Nonlinear Optical Responses in Functionalized Pyrazine Chromophores: A Density Functional Theory Study

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  31. Solvent-driven modulation of structural and nonlinear optical properties of a novel hydrazide derivative: synthesis, DFT, and TD-DFT study

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  32. Tuning the frontier molecular orbitals of benzothiophene derivatives to suppress energy loss and improve organic solar cell efficiency: A DFT study

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  33. Nonlinear optical responses of superatom-metallocarbohedrene assemblies

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  34. Engineering hyperpolarizable coinage metal-functionalized P-flowers for next-generation photonic devices

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