My Publications


2022

Sohail, U.; Ullah, F .; Mahmood, T.; Muhammad, S.; Ayub, K.

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

In: ACS Omega, 2022.

Abstract | Links | BibTeX

Sohail, U.; Ullah, F .; Mahmood, T.; Ayub, K.

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

In: Materials Science in Semiconductor Processing, vol. 144, 2022, ISSN: 13698001.

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Ullah, S.; Sadia, H.; Ullah, F .; Jadoon, T.

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

In: Journal of Molecular Modeling, vol. 28, iss. 5, pp. 110, 2022, ISSN: 1610-2940.

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2021

Kosar, N.; Ullah, F .; Ayub, K.; Rashid, U.; Imran, M.; Ahmed, M. N.; Mahmood, T.

Theoretical investigation of halides encapsulated Na@B<inf>40</inf> nanocages for potential applications as anodes for sodium ion batteries Journal Article

In: Materials Science in Semiconductor Processing, vol. 121, 2021, ISSN: 13698001.

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Sajid, H.; Ullah, F .; Khan, S.; Ayub, K.; Arshad, M.; Mahmood, T.

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, iss. 7, 2021, ISSN: 20462069.

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Irshad, S.; Ullah, F .; Khan, S.; Ludwig, R.; Mahmood, T.; Ayub, K.

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 and Laser Technology, vol. 134, 2021, ISSN: 00303992.

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Ullah, F .; Irshad, S.; Khan, S.; Hashmi, M. A.; Ludwig, R.; Mahmood, T.; Ayub, K.

Nonlinear optical response of first-row transition metal doped Al<inf>12</inf>P<inf>12</inf> nanoclusters; a first-principles study Journal Article

In: Journal of Physics and Chemistry of Solids, vol. 151, 2021, ISSN: 00223697.

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Ahmad, S.; Mahmood, T.; Ahmad, M.; Arshad, M. N.; Ullah, F .; Shafiq, M.; Aslam, S.; Asiri, A. 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, 2021, ISSN: 00222860.

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Asif, M.; Sajid, H.; Ullah, F .; Khan, S.; Ayub, K.; Gilani, M. Amjad; Arshad, M.; Akhter, M. Salim; Mahmood, T.

Quantum chemical study on sensing of NH<inf>3</inf>, NF<inf>3</inf>, NCl<inf>3</inf> and NBr<inf>3</inf> by using cyclic tetrapyrrole Journal Article

In: Computational and Theoretical Chemistry, vol. 1199, 2021, ISSN: 2210271X.

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Jadoon, T.; Ullah, F .; Mahmood, T.; Ayub, K.

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, 2021, ISSN: 13698001.

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Jadoon, T.; Ahsin, A.; Ullah, F .; Mahmood, T.; Ayub, K.

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

In: Journal of Molecular Liquids, vol. 341, 2021, ISSN: 01677322.

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Ullah, F .; Ayub, K.; Mahmood, T.

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, iss. 76, 2021, ISSN: 03603199.

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Wajid, S.; Kosar, N.; Ullah, F .; Gilani, M. A.; Ayub, K.; Muhammad, S.; Mahmood, T.

Demonstrating the Potential of Alkali Metal-Doped Cyclic C<inf>6</inf>O<inf>6</inf>Li<inf>6</inf>Organometallics as Electrides and High-Performance NLO Materials Journal Article

In: ACS Omega, vol. 6, iss. 44, 2021, ISSN: 24701343.

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Ullah, F .; Ayub, K.; Gilani, M. A.; Imran, M.; Mahmood, T.

C<inf>10</inf>F as a potential anode material for alkali-ion batteries; a quantum chemical approach Journal Article

In: Computational and Theoretical Chemistry, vol. 1206, 2021, ISSN: 2210271X.

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2020

Ullah, F .; Kosar, N.; Arshad, M. N.; Gilani, M. A.; Ayub, K.; Mahmood, T.

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

In: Optics and Laser Technology, vol. 122, 2020, ISSN: 00303992.

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Ullah, F .; Kosar, N.; Ali, A.; Maria,; Mahmood, T.; Ayub, K.

Design of novel inorganic alkaline earth metal doped aluminum nitride complexes (AEM@Al<inf>12</inf>N<inf>12</inf>) with high chemical stability, improved electronic properties and large nonlinear optical response Journal Article

In: Optik, vol. 207, 2020, ISSN: 00304026.

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Ullah, F .; Kosar, N.; Ali, A.; Maria,; Mahmood, T.; Ayub, K.

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, 2020, ISSN: 13869477.

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Sajid, H.; Ullah, F .; Ayub, K.; Mahmood, T.

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

In: Journal of Molecular Graphics and Modelling, vol. 97, 2020, ISSN: 18734243.

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Ullah, F .; Ayub, K.; Mahmood, T.

Remarkable second and third order nonlinear optical properties of organometallic C<inf>6</inf>Li<inf>6</inf>-M<inf>3</inf>O electrides Journal Article

In: New Journal of Chemistry, vol. 44, iss. 23, 2020, ISSN: 13699261.

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Sajid, H.; Ullah, F .; Yar, M.; Ayub, K.; Mahmood, T.

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, iss. 38, 2020, ISSN: 13699261.

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2019

Ullah, F .; Kosar, N.; Ayub, K.; Gilani, M. A.; Mahmood, T.

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, iss. 15, 2019, ISSN: 13699261.

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Ullah, F .; Kosar, N.; Ayub, K.; Mahmood, T.

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, 2019, ISSN: 01694332.

Abstract | Links | BibTeX