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Journal of Molecular Graphics & Modelling
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November 19, 2020
Surface functionalization of twisted graphene C<sub>32</sub>H<sub>15</sub> and C<sub>104</sub>H<sub>52</sub> derivatives with alkalis and superalkalis for NLO response; a DFT study
Naveen Kosar, Khurshid Ayub, Tariq Mahmood
Journal of Molecular Graphics & Modelling
|
February 6, 2020
Theoretical investigation on radical anion promoted electrocyclization in photochromes
Nadia Bibi, Naveen Kosar, Khurshid Ayub, et al.
Journal of Molecular Modeling
|
October 7, 2018
Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study
Fatima Wasim, Naveen Kosar, Tariq Mahmood, et al.
Journal of Molecular Graphics & Modelling
|
April 10, 2026
Catalytic performance of La@Mg<sub>12</sub>O<sub>12</sub> as a single atom catalyst toward nitrogen reduction reaction for ammonia generation
Naveen Kosar, Tariq Mahmood, Abdulaziz A Al-Saadi
Journal of Molecular Graphics & Modelling
|
March 2, 2020
Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response
Naveen Kosar, Kiran Shehzadi, Khurshid Ayub, et al.
Journal of Molecular Graphics & Modelling
|
March 16, 2021
DFT studies of single and multiple alkali metals doped C<sub>24</sub> fullerene for electronics and nonlinear optical applications
Naveen Kosar, Hira Tahir, Khurshid Ayub, et al.
Journal of Molecular Modeling
|
January 29, 2019
Benchmark DFT studies on C-CN homolytic cleavage and screening the substitution effect on bond dissociation energy
Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani, et al.
Molecules (Basel, Switzerland)
|
November 27, 2021
N-Arylation of Protected and Unprotected 5-Bromo-2-aminobenzimidazole as Organic Material: Non-Linear Optical (NLO) Properties and Structural Feature Determination through Computational Approach
Mubeen Mumtaz, Nasir Rasool, Gulraiz Ahmad, et al.
RSC Advances
|
March 4, 2025
Scrutinization of late first-row transition metals decorated octagonal boron (B8) ring complexes as single-atom catalysts for green hydrogen and oxygen production
Naveen Kosar, Tariq Mahmood, Muhammad Arshad, et al.
ACS Omega
|
August 8, 2022
Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M-O<sub>2</sub> Bond: A Key Step in Water Splitting Reactions
Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani, et al.
Page
of 3
Search research articles
Search
Showing results (1-10 of 26) with videos related to
Sort By:
Page
of 3
Journal of Molecular Graphics & Modelling
|
November 19, 2020
Surface functionalization of twisted graphene C<sub>32</sub>H<sub>15</sub> and C<sub>104</sub>H<sub>52</sub> derivatives with alkalis and superalkalis for NLO response; a DFT study
Naveen Kosar, Khurshid Ayub, Tariq Mahmood
Journal of Molecular Graphics & Modelling
|
February 6, 2020
Theoretical investigation on radical anion promoted electrocyclization in photochromes
Nadia Bibi, Naveen Kosar, Khurshid Ayub, et al.
Journal of Molecular Modeling
|
October 7, 2018
Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study
Fatima Wasim, Naveen Kosar, Tariq Mahmood, et al.
Journal of Molecular Graphics & Modelling
|
April 10, 2026
Catalytic performance of La@Mg<sub>12</sub>O<sub>12</sub> as a single atom catalyst toward nitrogen reduction reaction for ammonia generation
Naveen Kosar, Tariq Mahmood, Abdulaziz A Al-Saadi
Journal of Molecular Graphics & Modelling
|
March 2, 2020
Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response
Naveen Kosar, Kiran Shehzadi, Khurshid Ayub, et al.
Journal of Molecular Graphics & Modelling
|
March 16, 2021
DFT studies of single and multiple alkali metals doped C<sub>24</sub> fullerene for electronics and nonlinear optical applications
Naveen Kosar, Hira Tahir, Khurshid Ayub, et al.
Journal of Molecular Modeling
|
January 29, 2019
Benchmark DFT studies on C-CN homolytic cleavage and screening the substitution effect on bond dissociation energy
Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani, et al.
Molecules (Basel, Switzerland)
|
November 27, 2021
N-Arylation of Protected and Unprotected 5-Bromo-2-aminobenzimidazole as Organic Material: Non-Linear Optical (NLO) Properties and Structural Feature Determination through Computational Approach
Mubeen Mumtaz, Nasir Rasool, Gulraiz Ahmad, et al.
RSC Advances
|
March 4, 2025
Scrutinization of late first-row transition metals decorated octagonal boron (B8) ring complexes as single-atom catalysts for green hydrogen and oxygen production
Naveen Kosar, Tariq Mahmood, Muhammad Arshad, et al.
ACS Omega
|
August 8, 2022
Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M-O<sub>2</sub> Bond: A Key Step in Water Splitting Reactions
Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani, et al.
Page
of 3