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RESEARCH PAPER · Molecular Physics · 2018

Transition metals doped fullerenes: structures – NLO property relationships

Shuo Liu, Fengwei Gao, Hong‐Liang Xu, Zhong‐Min Su

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Transition metals doped fullerenes: structures – NLO property relationshipsOriginalTheoretical study on the effect of spacer groups on the nonlinear optical properties of polyvinyl carbazole molecular fragments1Enhanced electronic and nonlinear optical responses of C24N24cavernous nitride fullerene by decoration with first row transition metals; A computational investigation34Phase transformations of fullerene C70 with metals at high temperatures and pressure9Enhanced linear and nonlinear optical response of superhalogen (Al7) doped graphitic carbon nitride (g-C3N4)77Theoretical study by DFT of organometallic complexes based on metallocenes active in NLO15Second-order NLO properties and two-state switching effects of transition metal redox complexes of iron and cobalt: A DFT study19Remarkable nonlinear optical response of Mn@C20 (M = Na & K and n = 1–6); a DFT outcome29A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials92Study on Second- and Third-Order Nonlinear Optical Properties in Nanostructured Carbon Allotropes2Two state “ON–OFF” NLO switch based on coordination complexes of iron and cobalt containing isomeric ligand: a DFT study10Static, dynamic nonlinear optical (NLO) response and electride characteristics of superalkalis doped star like C6S6Li625Computational study of 2N-atom functionalized corannulene by alkali metals doping: Towards the development of highly efficient nonlinear optical materials20Alkaline earth metals doped C2N with enhanced non-linear optical properties7Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior2Excellent Static and dynamic hyperpolarizabilities of TM@C6O6Li6 (TM = Sc, Ti, V, Cr and Mn) complexes to prove their NLO applications19Exohedrally and endohedrally doped 15-crown-5 (a crown ether) surface by metals for potential applications as high-performance NLO materials6Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes11Recent advances on magnetic carbon-related materials in advanced oxidation processes of emerging pollutants degradation23Self-assembled crown ether (15CR5) with alkaline earth metals to stimulate nonlinear optical properties: The comprehensive study by silico technique8Hydrogen adsorption and dissociation on transition metal anchored B 12 N 12 nanocages: insights from density functional theory4Construction of a ‘Russian doll’ ptC@Al 4 @C 60 ( Cs ) based on the planar tetracoordinate carbon2Hexamine metalides: Redefining nonlinear optics with record-breaking hyperpolarizability4A Review on Applications and Challenges of Fullerenes in Proton Exchange Membranes2A theoretical study of face-specific alkali-metal-decorated gold (Au 8 ) tetrad clusters with enhanced electrical and nonlinear optical properties015-Crown-5-based metalides: computational insights into excess electrons and enhanced NLO response0Effect of alloying on the phase transformations of fullerenes at high temperatures and pressures0

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  1. Theoretical study on the effect of spacer groups on the nonlinear optical properties of polyvinyl carbazole molecular fragments

    Structural Chemistry · 2020-02-21

    Wenmin Xiao, Jie Yu, Jingfan Xin, Ruifa Jin

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  2. Enhanced electronic and nonlinear optical responses of C24N24cavernous nitride fullerene by decoration with first row transition metals; A computational investigation

    Applied Organometallic Chemistry · 2020-05-16

    Ehsan Shakerzadeh, Zahra Mashak Shabavi, Ernesto Chigo Anota

    Read original paper ↗ ·

  3. Phase transformations of fullerene C70 with metals at high temperatures and pressure

    Materials Letters · 2020-07-10

    M. S. Blanter, P. A. Borisova, В. В. Бражкин, Sergey G. Lyapin, Vladimir P. Filonenko

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  4. 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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  5. Theoretical study by DFT of organometallic complexes based on metallocenes active in NLO

    Journal of Molecular Modeling · 2021-05-22

    Madjid Dairi, Abdelkader M Elhorri, Noureddine Tchouar, Hichem Boumedel, Sihem Azizi

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  6. 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

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  7. 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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  8. 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

    Read original paper ↗ ·

  9. Study on Second- and Third-Order Nonlinear Optical Properties in Nanostructured Carbon Allotropes

    Springer tracts in modern physics · 2022-01-01

    C. Torres-Torres, Geselle García-Beltrán

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  10. 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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  11. Static, dynamic nonlinear optical (NLO) response and electride characteristics of superalkalis doped star like C6S6Li6

    Surfaces and Interfaces · 2022-05-11

    Naveen Kosar, Laraib Zari, Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood

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  12. Computational study of 2N-atom functionalized corannulene by alkali metals doping: Towards the development of highly efficient nonlinear optical materials

    Physica B Condensed Matter · 2022-05-28

    Rabia Nazir, Junaid Yaqoob, Muhammad Usman Khan, Mazhar Amjad Gilani, Riaz Hussain, Muhammad Usman Alvi, Muhammad Rashid, Mohammed Ali Assiri, Muhammad Imran

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

    Optik · 2022-06-18

    Emaan Nadeem, Wisha Akram, Rao Aqil Shehzad, Khurshid Ayub, Javed Iqbal M, Asma M. Alenad, T.A. Taha

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  14. 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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  15. Excellent Static and dynamic hyperpolarizabilities of TM@C6O6Li6 (TM = Sc, Ti, V, Cr and Mn) complexes to prove their NLO applications

    Optik · 2023-02-10

    Naveen Kosar, Sunaina Wajid, Khurshid Ayub, Tariq Mahmood

    Read original paper ↗ ·

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

    Structural Chemistry · 2023-08-23

    Muhammad Nouman, Areeba Asif, Javed Iqbal M, Shaimaa A. M. Abdelmohsen, Lamia Abu El Maati, Norah A. M. Alsaif

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  17. 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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  18. Recent advances on magnetic carbon-related materials in advanced oxidation processes of emerging pollutants degradation

    Water Resources and Industry · 2024-01-09

    Elvana Çako, Kumaravel Dinesh Gunasekaran, Saravanan Rajendran, Anna Zielińska‐Jurek

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  19. 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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  20. Hydrogen adsorption and dissociation on transition metal anchored B 12 N 12 nanocages: insights from density functional theory

    Dalton Transactions · 2025-01-01

    Zainab Fareed, Tayyaba Tariq, Shaaban M. Shaaban, Muhammad Yar, Muhammad Ali Khan, Ajaz Hussain, Khurshid Ayub, Sehrish Sarfaraz, Yasser M. Riyad

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  21. Construction of a ‘Russian doll’ ptC@Al 4 @C 60 ( Cs ) based on the planar tetracoordinate carbon

    Molecular Physics · 2025-04-12

    Yixuan Liu, Hongliang Xu

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  22. Hexamine metalides: Redefining nonlinear optics with record-breaking hyperpolarizability

    Journal of Molecular Liquids · 2025-10-31

    Jabir Hussain, Muhammad Arshad, Riaz Hussain, Ajaz Hussain, Annum Ahsan, Saleh S. Alarfaji, Khurshid Ayub

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  23. A Review on Applications and Challenges of Fullerenes in Proton Exchange Membranes

    Carbon Energy · 2025-12-09

    Ruslan Usmanov, Alexander S. Pozdnyakov

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  24. A theoretical study of face-specific alkali-metal-decorated gold (Au 8 ) tetrad clusters with enhanced electrical and nonlinear optical properties

    Journal of Materials Chemistry C · 2026-01-01

    salba Salba, Muhammad Zeshan, Ali Raza Ayub, Hammad Abdellah, Fatima Afzal, Anee Taj, Mahvish Shaheen, Ammara Shahid

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  25. 15-Crown-5-based metalides: computational insights into excess electrons and enhanced NLO response

    Journal of Molecular Modeling · 2026-07-01

    Jabir Hussain, Riaz Hussain, Mashal Farooq, Khurshid Ayub, Muhammad Zahid Qureshi, Abdul Rauf, Muhammad Nadeem Arshad

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  26. Effect of alloying on the phase transformations of fullerenes at high temperatures and pressures

    Russian Technological Journal · 2026-10-08

    M. S. Blanter

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