My Publications


2022

Sohail, Uroosa; Ullah, Faizan ; Mahmood, Tariq; Ayub, Khurshid

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.

BibTeX

Ullah, Saif; Sadia, Haleema; Ullah, Faizan ; Jadoon, Tabish

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

In: Journal of Molecular Modeling, vol. 28, no. 5, pp. 1–13, 2022.

BibTeX

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

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

In: ACS Omega, 2022.

BibTeX

2021

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

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.

BibTeX

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

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.

BibTeX

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

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

In: RSC Advances, vol. 11, no. 7, pp. 4118–4128, 2021.

BibTeX

Jadoon, Tabish; Ullah, Faizan ; Mahmood, Tariq; Ayub, Khurshid

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.

BibTeX

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

Theoretical investigation of halides encapsulated [email protected] B40 nanocages for potential applications as anodes for sodium ion batteries Journal Article

In: Materials Science in Semiconductor Processing, vol. 121, pp. 105437, 2021.

BibTeX

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

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.

BibTeX

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

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.

BibTeX

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

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.

BibTeX

Ullah, Faizan ; Ayub, Khurshid; Mahmood, Tariq

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.

BibTeX

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

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.

BibTeX

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

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.

BibTeX

2020

Ullah, Faizan ; Kosar, Naveen; Ali, Asghar; Mahmood, Tariq; Ayub, Khurshid; others,

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.

BibTeX

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

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

In: New Journal of Chemistry, vol. 44, no. 38, pp. 16358–16369, 2020.

BibTeX

Ullah, Faizan ; Ayub, Khurshid; Mahmood, Tariq

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

In: New Journal of Chemistry, vol. 44, no. 23, pp. 9822–9829, 2020.

BibTeX

Sajid, Hasnain; Ullah, Faizan ; Ayub, Khurshid; Mahmood, Tariq

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.

BibTeX

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

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

In: Optics & Laser Technology, vol. 122, pp. 105855, 2020.

BibTeX

Ullah, Faizan ; Kosar, Naveen; Ali, Asghar; Mahmood, Tariq; Ayub, Khurshid; others,

Design of novel inorganic alkaline earth metal doped aluminum nitride complexes ([email protected] Al12N12) with high chemical stability, improved electronic properties and large nonlinear optical response Journal Article

In: Optik, vol. 207, pp. 163792, 2020.

BibTeX

2019

Ullah, Faizan ; Kosar, Naveen; Ayub, Khurshid; Mahmood, Tariq

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.

BibTeX

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

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

In: New Journal of Chemistry, vol. 43, no. 15, pp. 5727–5736, 2019.

BibTeX