My Publications


2023

24.

Haleema Sadia; Saif Ullah; Faizan Ullah; Tabish Jadoon

DFT study about capturing of toxic sulfur gases over cyclic tetrapyrrole Journal Article

In: Computational and Theoretical Chemistry, vol. 1219, pp. 113966, 2023, ISSN: 2210-271X.

Abstract | Links | BibTeX

2022

23.

Naveen Kosar; Maryium Bibi; Faizan Ullah; Mazhar Amjad Gilani; Mohammed Salim Akhter; Khurshid Ayub; Tariq Mahmood

Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) Complex Journal Article

In: Journal of Inorganic and Organometallic Polymers and Materials, 2022, ISSN: 1574-1451.

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22.

Uroosa Sohail; Faizan Ullah; Tariq Mahmood; Shabbir Muhammad; Khurshid Ayub

Adsorption of Industrial Gases (CH4, CO2, and CO) on Olympicene: A DFT and CCSD(T) Investigation Journal Article

In: ACS Omega, vol. 7, no. 22, pp. 18852-18860, 2022.

Abstract | Links | BibTeX

21.

Saif Ullah; Haleema Sadia; Faizan Ullah; Tabish Jadoon

Inclusive DFT insight into sensing mechanism of cyclotetrapyrole towards lung irritants Journal Article

In: Journal of Molecular Modeling, vol. 28, no. 5, pp. 110, 2022, ISSN: 0948-5023.

Abstract | Links | BibTeX

20.

Uroosa Sohail; Faizan Ullah; Tariq Mahmood; Khurshid Ayub

Olympicene as a high-performance sensor for lung irritants: A dispersion corrected DFT insight Journal Article

In: Materials Science in Semiconductor Processing, vol. 144, pp. 106620, 2022, ISSN: 1369-8001.

Abstract | Links | BibTeX

2021

19.

Sunaina Wajid; Naveen Kosar; Faizan Ullah; Mazhar Amjad Gilani; Khurshid Ayub; Shabbir Muhammad; Tariq Mahmood

Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials Journal Article

In: ACS Omega, vol. 6, no. 44, pp. 29852-29861, 2021.

Abstract | Links | BibTeX

18.

Tabish Jadoon; Atazaz Ahsin; Faizan Ullah; Tariq Mahmood; Khurshid Ayub

Adsorption mechanism of p- aminophenol over silver-graphene composite: A first principles study Journal Article

In: Journal of Molecular Liquids, vol. 341, pp. 117415, 2021, ISSN: 0167-7322.

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17.

Hasnain Sajid; Faizan Ullah; Sidra Khan; Khurshid Ayub; Muhammad Arshad; Tariq Mahmood

Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach Journal Article

In: RSC Adv., vol. 11, iss. 7, pp. 4118-4128, 2021.

Abstract | Links | BibTeX

16.

Naveen Kosar; Faizan Ullah; Khurshid Ayub; Umer Rashid; Muhammad Imran; Muhammad Naeem Ahmed; Tariq Mahmood

Theoretical investigation of halides encapsulated [email protected] nanocages for potential applications as anodes for sodium ion batteries Journal Article

In: Materials Science in Semiconductor Processing, vol. 121, pp. 105437, 2021, ISSN: 1369-8001.

Abstract | Links | BibTeX

15.

Faizan Ullah; Khurshid Ayub; Tariq Mahmood

High performance SACs for HER process using late first-row transition metals anchored on graphyne support: A DFT insight Journal Article

In: International Journal of Hydrogen Energy, vol. 46, no. 76, pp. 37814-37823, 2021, ISSN: 0360-3199.

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14.

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

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 Journal Article

In: Optics & Laser Technology, vol. 134, pp. 106570, 2021, ISSN: 0030-3992.

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13.

Shakeel Ahmad; Tariq Mahmood; Matloob Ahmad; Muhammad Nadeem Arshad; Faizan Ullah; Muhammad Shafiq; Sana Aslam; Abdullah M. Asiri

Synthesis, single crystal X-ray, spectroscopic and computational (DFT) studies 2,1-benzothiazine based hydrazone derivatives Journal Article

In: Journal of Molecular Structure, vol. 1230, pp. 129854, 2021, ISSN: 0022-2860.

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12.

Faizan Ullah; Sundus Irshad; Saima Khan; Muhammad Ali Hashmi; Ralf Ludwig; Tariq Mahmood; Khurshid Ayub

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

In: Journal of Physics and Chemistry of Solids, vol. 151, pp. 109914, 2021, ISSN: 0022-3697.

Abstract | Links | BibTeX

11.

Misbah Asif; Hasnain Sajid; Faizan Ullah; Sidra Khan; Khurshid Ayub; Mazhar Amjad Gilani; Muhammad Arshad; Mohammed Salim Akhter; Tariq Mahmood

Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole Journal Article

In: Computational and Theoretical Chemistry, vol. 1199, pp. 113221, 2021, ISSN: 2210-271X.

Abstract | Links | BibTeX

10.

Faizan Ullah; Khurshid Ayub; Mazhar Amjad Gilani; Muhammad Imran; Tariq Mahmood

C10F as a potential anode material for alkali-ion batteries; a quantum chemical approach Journal Article

In: Computational and Theoretical Chemistry, vol. 1206, pp. 113470, 2021, ISSN: 2210-271X.

Abstract | Links | BibTeX

9.

Tabish Jadoon; Faizan Ullah; Tariq Mahmood; Khurshid Ayub

Silver cluster decorated graphene nanoflakes for selective and accurate detection of nitroaniline isomers; DFT calculations Journal Article

In: Materials Science in Semiconductor Processing, vol. 134, pp. 106023, 2021, ISSN: 1369-8001.

Abstract | Links | BibTeX

2020

8.

Hasnain Sajid; Faizan Ullah; Muhammad Yar; Khurshid Ayub; Tariq Mahmood

Superhalogen doping: a new and effective approach to design materials with excellent static and dynamic NLO responses Journal Article

In: New J. Chem., vol. 44, iss. 38, pp. 16358-16369, 2020.

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7.

Faizan Ullah; Khurshid Ayub; Tariq Mahmood

Remarkable second and third order nonlinear optical properties of organometallic C6Li6–M3O electrides Journal Article

In: New J. Chem., vol. 44, iss. 23, pp. 9822-9829, 2020.

Abstract | Links | BibTeX

6.

Faizan Ullah; Naveen Kosar; Muhammad Nadeem Arshad; Mazhar Amjad Gilani; Khurshid Ayub; Tariq Mahmood

Design of novel superalkali doped silicon carbide nanocages with giant nonlinear optical response Journal Article

In: Optics & Laser Technology, vol. 122, pp. 105855, 2020, ISSN: 0030-3992.

Abstract | Links | BibTeX

5.

Hasnain Sajid; Faizan Ullah; Khurshid Ayub; Tariq Mahmood

Cyclic versus straight chain oligofuran as sensor: A detailed DFT study Journal Article

In: Journal of Molecular Graphics and Modelling, vol. 97, pp. 107569, 2020, ISSN: 1093-3263.

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4.

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

Design of novel inorganic alkaline earth metal doped aluminum nitride complexes ([email protected]) with high chemical stability, improved electronic properties and large nonlinear optical response Journal Article

In: Optik, vol. 207, pp. 163792, 2020, ISSN: 0030-4026.

Abstract | Links | BibTeX

3.

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

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

In: Physica E: Low-dimensional Systems and Nanostructures, vol. 118, pp. 113906, 2020, ISSN: 1386-9477.

Abstract | Links | BibTeX

2019

2.

Faizan Ullah; Naveen Kosar; Khurshid Ayub; Mazhar Amjad Gilani; Tariq Mahmood

Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response Journal Article

In: New J. Chem., vol. 43, iss. 15, pp. 5727-5736, 2019.

Abstract | Links | BibTeX

1.

Faizan Ullah; Naveen Kosar; Khurshid Ayub; Tariq Mahmood

Superalkalis as a source of diffuse excess electrons in newly designed inorganic electrides with remarkable nonlinear response and deep ultraviolet transparency: A DFT study Journal Article

In: Applied Surface Science, vol. 483, pp. 1118-1128, 2019, ISSN: 0169-4332.

Abstract | Links | BibTeX