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RESEARCH PAPER · Physica E Low-dimensional Systems and Nanostructures · 2019

Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle study

Faizan Ullah, Naveen Kosar, Asghar Ali, Maria, Tariq Mahmood, Khurshid Ayub

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Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle studyOriginalRemarkable second and third order nonlinear optical properties of organometallic C 6 Li 6 –M 3 O electrides79High selectivity of cyclic tetrapyrrole over tetrafuran and tetrathiophene toward toxic chemicals; A first-principles study61Outstanding NLO response of thermodynamically stable single and multiple alkaline earth metals doped C20 fullerene68Adamanzane based alkaline earthides with excellent nonlinear optical response and ultraviolet transparency67High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study62An experimental and computational study of pyrimidine based bis-uracil derivatives as efficient candidates for optical, nonlinear optical, and drug discovery applications25Designing Novel Zn-Decorated Inorganic B12P12 Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO2 Sensing Materials102First row transition metals decorated boron phosphide nanoclusters as nonlinear optical materials with high thermodynamic stability and enhanced electronic properties; A detailed quantum chemical study44Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response; a DFT study49Enhanced linear and nonlinear optical response of superhalogen (Al7) doped graphitic carbon nitride (g-C3N4)77Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study27Endohedral metallofullerene electrides of Ca 12 O 12 with remarkable nonlinear optical response34Theoretical modification of C24 fullerene with single and multiple alkaline earth metal atoms for their potential use as NLO materials35Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study42Interaction between carboplatin with B12P12 and Al12P12 nano-clusters: A computational investigation18Second-order NLO properties and two-state switching effects of transition metal redox complexes of iron and cobalt: A DFT study19Zintl based superatom P7M2 (M=Li, Na, K & Be, Mg, Ca) clusters with excellent second and third-order nonlinear optical response24Remarkable nonlinear optical response of Mn@C20 (M = Na & K and n = 1–6); a DFT outcome29Constructing a simple Cone–Chain motif to significantly enhance the first hyperpolarizability of horn-shaped carbon nanocones0A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials92Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study22Quantum design of transition metals decorated on boron phosphide inorganic nanocluster for Favipiravir adsorption: a possible treatment for COVID-1916Two state “ON–OFF” NLO switch based on coordination complexes of iron and cobalt containing isomeric ligand: a DFT study10Enhanced non-linear optical response of calix[4]pyrrole complexant based earthides in the presence of oriented external electric field31Sensing behaviour of monocyclic C18 and B9N9 analogues toward chemical warfare agents (CWAs); quantum chemical approach41Nonlinear optical response of 9,10-bis(phenylethynyl)anthracene mediated by electron donating and electron withdrawing substituents: A density functional theory approach17Quantum Mechanical Study of Three Aromatic Bioactive Fatty Alcohol Compounds with Nonlinear Optical and Potential Light Harvesting Properties27BaSi7P10 and SrSi7P10: Two Infrared Nonlinear Optical Phosphides with T2 Supertetrahedra Exhibiting Strong Second‐Harmonic Generation Effects22Theoretical Study on Optoelectronic and Various Quantum Chemical Properties of Essential Amino Acids: A Comparative Study0Nonlinear optical (NLO) response of boron phosphide nanosheet by alkali metals doping: A DFT study39Theoretical study on spectral and optical properties of essential amino acids: a comparative study25Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior2Deciphering the electrochemical sensing capability of novel Ga 12 As 12 nanocluster towards chemical warfare phosgene gas: insights from DFT22Influence of adsorption of gold and silver nanoclusters on structural, electronic, and nonlinear optical properties of pentacene-5,12-dione: a DFT study29First, second and third order NLO response of alkaline earth metals doped C6O6Li6 organometallic complexes14Enhancement in Nonlinear Optical Response of Oligothiophenes by Induction of Polarons5Exploring the nonlinear optical limiting activity of para-aminobenzoic acid by experimental and DFT approach19Superalkalis fabricated Te-containing [8]circulenes as outstanding NLO materials; a DFT perspective8Electronic, Structural, and Optical Properties of Fe(CO)4[X12Y12] (X = B or Al, Y = N or P) Complexes: A Computational Investigation6Computational study of Be, Mg and Ca decorated Si12B12 nanocages with proficient nonlinear optical properties0Computational investigation of isotopic effect in H 2 @X 12 N 12 and H 2 O@X 12 N 12 (X = B and Al) molecules1Aluminium phosphide (Al 12 P 12 ) nanocage as a potential sensor for volatile organic compounds: A DFT study10Optimal balance: alkali metal-doped boron carbide nanosheets achieve superior stability and nonlinear optical responsiveness3Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes11Deciphering the detection and electrochemical sensing of the environmental pollutant CO gas with Ga12As12 and Al12As12 nanostructured materials: an insight from first-principle calculations7Self-assembled crown ether (15CR5) with alkaline earth metals to stimulate nonlinear optical properties: The comprehensive study by silico technique8Theoretical design of alkaline earthides M+(36 adz) Be− (M+ = V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) with excellent nonlinear optical response and ultraviolet transparency10Advanced Detection and Electrochemical Sensing of Hazardous Short-Branched Phthalate Plasticizers Using Novel Ga12N12 Nanomaterials: A DFT Study12Optimization of nonlinear properties of C 6 O 6 Li 6 -doped alkalides via group I/III doping for unprecedented charge transfer and advancements in optoelectronics1Development of highly efficient nonlinear optical materials based on alkali and superalkali metals-doped Li12F12 nanocages for advanced electro-optic applications4Bimetallic 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 Properties0Designing of azacryptand based alkaline earthides with record enhancement in nonlinear optical response3

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  1. Remarkable second and third order nonlinear optical properties of organometallic C 6 Li 6 –M 3 O electrides

    New Journal of Chemistry · 2020-01-01

    Faizan Ullah, Khurshid Ayub, Tariq Mahmood

    Read original paper ↗ ·

  2. High selectivity of cyclic tetrapyrrole over tetrafuran and tetrathiophene toward toxic chemicals; A first-principles study

    Microporous and Mesoporous Materials · 2020-02-26

    Hasnain Sajid, Sidra Khan, Khurshid Ayub, Tariq Mahmood

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  3. Outstanding NLO response of thermodynamically stable single and multiple alkaline earth metals doped C20 fullerene

    Journal of Molecular Liquids · 2020-03-10

    Hira Tahir, Naveen Kosar, Khurshid Ayub, Tariq Mahmood

    Read original paper ↗ ·

  4. Adamanzane based alkaline earthides with excellent nonlinear optical response and ultraviolet transparency

    Optics & Laser Technology · 2020-04-25

    Annum Ahsan, Khurshid Ayub

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  5. High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study

    Journal of Molecular Graphics and Modelling · 2020-06-14

    Sidra Khan, Hasnain Sajid, Khurshid Ayub, Tariq Mahmood

    Read original paper ↗ ·

  6. An experimental and computational study of pyrimidine based bis-uracil derivatives as efficient candidates for optical, nonlinear optical, and drug discovery applications

    Synthetic Communications · 2020-06-19

    Bharti Mohan, Mukesh Choudhary, Gaurav Kumar, Shabbir Muhammad, Neeladri Das, Khushwant Singh, Abdullah Godran Al-Sehemi, Santosh Kumar

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  7. Designing Novel Zn-Decorated Inorganic B12P12 Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO2 Sensing Materials

    ACS Omega · 2020-06-19

    Shahid Hussain, Shahzad Ali Shahid Chatha, Abdullah Ijaz Hussain, Riaz Hussain, Muhammad Yasir Mehboob, Tahsin Gulzar, Asim Mansha, Nabeel Shahzad, Khurshid Ayub

    Read original paper ↗ ·

  8. First row transition metals decorated boron phosphide nanoclusters as nonlinear optical materials with high thermodynamic stability and enhanced electronic properties; A detailed quantum chemical study

    Optics & Laser Technology · 2020-09-14

    Sundus Irshad, Faizan Ullah, Saima Khan, Ralf Ludwig, Tariq Mahmood, Khurshid Ayub

    Read original paper ↗ ·

  9. Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response; a DFT study

    Journal of Molecular Graphics and Modelling · 2020-09-25

    Atazaz Ahsin, Akhtar Ali, Khurshid Ayub

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  10. Enhanced linear and nonlinear optical response of superhalogen (Al7) doped graphitic carbon nitride (g-C3N4)

    Optik · 2020-11-02

    Rao Aqil Shehzad, Javed Iqbal M, Khurshid Ayub, Faisal Nawaz, Shabbir Muhammad, Ali Raza Ayub, Saleem Iqbal

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  11. Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study

    Journal of Physics and Chemistry of Solids · 2020-12-23

    Faizan Ullah, Sundus Irshad, Saima Khan, Muhammad Alı Hashmı, Ralf Ludwig, Tariq Mahmood, Khurshid Ayub

    Read original paper ↗ ·

  12. Endohedral metallofullerene electrides of Ca 12 O 12 with remarkable nonlinear optical response

    RSC Advances · 2021-01-01

    Annum Ahsan, Saima Khan, Mazhar Amjad Gilani, Khurshid Ayub

    Read original paper ↗ ·

  13. Theoretical modification of C24 fullerene with single and multiple alkaline earth metal atoms for their potential use as NLO materials

    Journal of Physics and Chemistry of Solids · 2021-01-25

    Naveen Kosar, Hira Tahir, Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood

    Read original paper ↗ ·

  14. Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study

    Journal of Molecular Modeling · 2021-04-01

    Hasnain Sajid, Sidra Khan, Khurshid Ayub, Tariq Mahmood

    Read original paper ↗ ·

  15. Interaction between carboplatin with B12P12 and Al12P12 nano-clusters: A computational investigation

    Phosphorus, sulfur, and silicon and the related elements · 2021-05-07

    Reza Ghiasi, Rashin Emami, Maryam Vasfi Sofiyani

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  16. Second-order NLO properties and two-state switching effects of transition metal redox complexes of iron and cobalt: A DFT study

    Journal of Molecular Graphics and Modelling · 2021-06-25

    Tamseela Bibi, Tabish Jadoon, Shabbir Muhammad, Khurshid Ayub

    Read original paper ↗ ·

  17. Zintl based superatom P7M2 (M=Li, Na, K & Be, Mg, Ca) clusters with excellent second and third-order nonlinear optical response

    Materials Science in Semiconductor Processing · 2021-06-28

    Atazaz Ahsin, Khurshid Ayub

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  18. Remarkable nonlinear optical response of Mn@C20 (M = Na & K and n = 1–6); a DFT outcome

    Materials Science in Semiconductor Processing · 2021-10-20

    Naveen Kosar, Hira Tahir, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Imran, Tariq Mahmood

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  19. Constructing a simple Cone–Chain motif to significantly enhance the first hyperpolarizability of horn-shaped carbon nanocones

    Physica E Low-dimensional Systems and Nanostructures · 2021-10-26

    Mingyue Lv, Mengxia Wang, Guangtao Yu, Wei Chen

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  20. A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

    Frontiers in Materials · 2021-12-15

    Rehana Bano, Maria Asghar, Khurshid Ayub, Tariq Mahmood, Javed Iqbal M, Sobia Tabassum, Rozalina Binti Zakaria, Mazhar Amjad Gilani

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  21. Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study

    RSC Advances · 2021-12-21

    Atazaz Ahsin, Ahmed Bilal Shah, Khurshid Ayub

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  22. Quantum design of transition metals decorated on boron phosphide inorganic nanocluster for Favipiravir adsorption: a possible treatment for COVID-19

    New Journal of Chemistry · 2021-12-21

    Muhammad Ramzan Saeed Ashraf Janjua

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  23. Two state “ON–OFF” NLO switch based on coordination complexes of iron and cobalt containing isomeric ligand: a DFT study

    RSC Advances · 2022-01-01

    Tamseela Bibi, Tabish Jadoon, Khurshid Ayub

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  24. Enhanced non-linear optical response of calix[4]pyrrole complexant based earthides in the presence of oriented external electric field

    Journal of Molecular Liquids · 2022-01-12

    Annum Ahsan, Sehrish Sarfaraz, Faiza Fayyaz, Maria Asghar, Khurshid Ayub

    Read original paper ↗ ·

  25. Sensing behaviour of monocyclic C18 and B9N9 analogues toward chemical warfare agents (CWAs); quantum chemical approach

    Surfaces and Interfaces · 2022-03-26

    Hasnain Sajid, Khurshid Ayub, Tariq Mahmood

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  26. Nonlinear optical response of 9,10-bis(phenylethynyl)anthracene mediated by electron donating and electron withdrawing substituents: A density functional theory approach

    Materials Science in Semiconductor Processing · 2022-05-14

    Faiz Rasool, Ajaz Hussain, Muhammad Yar, Khurshid Ayub, Muhammad Salman Sajid, Muhammad Ali Khan, Hafiz Muhammad Asif, Muhammad Imran, Mohammed Ali Assiri

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  27. Quantum Mechanical Study of Three Aromatic Bioactive Fatty Alcohol Compounds with Nonlinear Optical and Potential Light Harvesting Properties

    Optical Materials · 2022-05-19

    Shradha Lakhera, Kamal Devlal, Meenakshi M. Rana, Vivek Dhuliya

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  28. BaSi7P10 and SrSi7P10: Two Infrared Nonlinear Optical Phosphides with T2 Supertetrahedra Exhibiting Strong Second‐Harmonic Generation Effects

    Advanced Optical Materials · 2022-06-05

    Xin Lei Zhao, Chensheng Lin, Jindong Chen, Feng Xu, Shunda Yang, Guang Peng, Haotian Tian, Yinglei Han, Bingxuan Li, Min Luo, Ning Ye

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  29. Theoretical Study on Optoelectronic and Various Quantum Chemical Properties of Essential Amino Acids: A Comparative Study

    Research Square · 2022-07-01

    Shradha Lakhera, Meenakshi Rana, Kamal Devlal

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  30. Nonlinear optical (NLO) response of boron phosphide nanosheet by alkali metals doping: A DFT study

    Materials Science in Semiconductor Processing · 2022-08-23

    Muhammad Rashid, Junaid Yaqoob, Nida Khalil, Rashida Jamil, Muhammad Usman Khan, Mazhar Amjad Gilani

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  31. Theoretical study on spectral and optical properties of essential amino acids: a comparative study

    Optical and Quantum Electronics · 2022-09-15

    Shradha Lakhera, Meenakshi M. Rana, Kamal Devlal

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  32. Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior

    Journal of Molecular Modeling · 2022-11-07

    Shanza Hameed, Shehla Gul, Muhammad Ans, Ijaz Ahmed Bhatti, Khurshid Ayub, Javed Iqbal M, Rasheed Ahmad Khera

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  33. Deciphering the electrochemical sensing capability of novel Ga 12 As 12 nanocluster towards chemical warfare phosgene gas: insights from DFT

    RSC Advances · 2023-01-01

    Muhammad Javed, Muhammad Usman Khan, Riaz Hussain, Sarfraz Ahmed, Tansir Ahamad

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  34. Influence of adsorption of gold and silver nanoclusters on structural, electronic, and nonlinear optical properties of pentacene-5,12-dione: a DFT study

    Optical and Quantum Electronics · 2023-01-04

    Shradha Lakhera, Meenakshi M. Rana, Kamal Devlal

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  35. First, second and third order NLO response of alkaline earth metals doped C6O6Li6 organometallic complexes

    Chemical Physics · 2023-03-23

    Naveen Kosar, Sunaina Wajid, Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood

    Read original paper ↗ ·

  36. Enhancement in Nonlinear Optical Response of Oligothiophenes by Induction of Polarons

    ACS Applied Electronic Materials · 2023-06-13

    Iqra Ejaz, Sehrish Sarfaraz, Khurshid Ayub

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  37. Exploring the nonlinear optical limiting activity of para-aminobenzoic acid by experimental and DFT approach

    Journal of Photochemistry and Photobiology A Chemistry · 2023-06-26

    Shradha Lakhera, Meenakshi M. Rana, Kamal Devlal, Shruti Sharma, Papia Chowdhury, Vivek Dhuliya, Sagar Panwar, L.P. Purohit, A. Dhanusha, T.C. Sabari Girisun

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  38. Superalkalis fabricated Te-containing [8]circulenes as outstanding NLO materials; a DFT perspective

    Computational and Theoretical Chemistry · 2023-06-28

    Naveen Kosar, Hasnain Sajid, Mohammad Z. Ahmed, Khurshid Ayub, Tariq Mahmood

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  39. Electronic, Structural, and Optical Properties of Fe(CO)4[X12Y12] (X = B or Al, Y = N or P) Complexes: A Computational Investigation

    Russian Journal of Inorganic Chemistry · 2023-07-19

    Hedieh Asadzadeh, Reza Ghiasi, Mohammad Yousefi, Sahar Baniyaghoob

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  40. Computational study of Be, Mg and Ca decorated Si12B12 nanocages with proficient nonlinear optical properties

    Physica Scripta · 2023-10-05

    Muhammad Rashid, Junaid Yaqoob, Muhammad Usman Khan, Saad M. Alshehri, Sajid Ali

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  41. Computational investigation of isotopic effect in H 2 @X 12 N 12 and H 2 O@X 12 N 12 (X = B and Al) molecules

    Main Group Chemistry · 2023-10-10

    Reza Ghiasi, Alireza Valizadeh, Hoda Pasdar

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  42. Aluminium phosphide (Al 12 P 12 ) nanocage as a potential sensor for volatile organic compounds: A DFT study

    RSC Advances · 2024-01-01

    Mahmoud A. A. Ibrahim, Manar H. A. Hamad, Nayra A. M. Moussa, Omar Hamed Abd-Elkader, Shaban R. M. Sayed, Muhammad Naeem Ahmed, Ahmed M. Awad, Tamer Shoeib

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

    RSC Advances · 2024-01-01

    Junaid Yaqoob, Hamad AlMohamadi, Asim Laeeq Khan, Muhammad Yasin, Tariq Mahmood, Khurshid Ayub, Farooq Anwar, Khurram Saleem Joya, Mazhar Amjad Gilani

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  44. Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes

    Physical Chemistry Chemical Physics · 2024-01-01

    Khalida Khalil, Shahnaz, Ralf Ludwig, Ammar Mohamed TIGHEZZA, Khurshid Ayub, Tariq Mahmood, Mazhar Amjad Gilani

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  45. Deciphering the detection and electrochemical sensing of the environmental pollutant CO gas with Ga12As12 and Al12As12 nanostructured materials: an insight from first-principle calculations

    Journal of Materials Science · 2024-03-01

    Muhammad Javed, Muhammad Usman Khan, Riaz Hussain, Faheem Abbas, Tansir Ahamad

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  46. Self-assembled crown ether (15CR5) with alkaline earth metals to stimulate nonlinear optical properties: The comprehensive study by silico technique

    Computational and Theoretical Chemistry · 2024-04-20

    Qasim Ali, Haiqa Javed, Muhammad Ismaeel, Ali Raza Ayub, Hafiz Muhammad Asif Javed, Javed Iqbal M, Muhammad Shabir Mahr

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  47. Theoretical design of alkaline earthides M+(36 adz) Be− (M+ = V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) with excellent nonlinear optical response and ultraviolet transparency

    Journal of Molecular Graphics and Modelling · 2024-05-19

    Jabir Hussain, Riaz Hussain, Ajaz Hussain, Mirza Arfan Yawer, Muhammad Nadeem Arshad, Saleh S. Alarfaji, Abdul Rauf, Khurshid Ayub

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  48. Advanced Detection and Electrochemical Sensing of Hazardous Short-Branched Phthalate Plasticizers Using Novel Ga12N12 Nanomaterials: A DFT Study

    Journal of Inorganic and Organometallic Polymers and Materials · 2024-08-28

    Maria Liaqat, Muhammad Javed, Aneela Ahmad, Junaid Yaqoob, Abrar U. Hassan, Nasir Ali Siddiqui, Muhammad Usman Khan

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  49. 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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  50. Development of highly efficient nonlinear optical materials based on alkali and superalkali metals-doped Li12F12 nanocages for advanced electro-optic applications

    Journal of Nanoparticle Research · 2025-01-17

    Aneela Ahmad, Junaid Yaqoob, Muhammad Usman Karim Khan, Mazhar Amjad Gilani, Muhammad Adnan Ayub, Omaid Ullah Anwar, Abrar U. Hassan, Tansir Ahamad

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