학술논문

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발행년	- (예 : 2010-2015)

Exploring the potential of hydrophobic deep eutectic solvents for bioethanol separation using DFT and COSMO-RS model

Academic Journal

Khan, P.; Amjad Gilani, M.; Yasin, M.; Laeeq Khan, A.; AlMohamadi, H.; Zhang, X.; Nawaz, R.

In: Journal of Molecular Liquids. (Journal of Molecular Liquids, 1 January 2024, 393)

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Chemical sensing ability of aminated graphdiyne (GDY-NH2) toward highly toxic organic volatile pollutants

Academic Journal

Allangawi, A.; Alsayed Jalal, K.; Mahmood, T.; Ayub, K.; Amjad Gilani, M.

In: Computational and Theoretical Chemistry. (Computational and Theoretical Chemistry, April 2023, 1222)

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Insighting the inhibitory potential of novel modafinil drug derivatives against estrogen alpha (ERα) of breast cancer through a triple hybrid computational methodology

Academic Journal

Saba, A.; Sarwar, F.; Ilyas, M.; Iqbal, J.; Muhammad, S.; Al-Sehemi, A.G.; Ayub, K.; Amjad Gilani, M.; Adnan, M.

In: Journal of Molecular Liquids. (Journal of Molecular Liquids, 15 November 2022, 366)

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DFT studies on electrochemical properties of halide ions doped GDY-28 nanoflake for Na-ion battery applications

Academic Journal

Murtaza, T.; Ayub, K.; Hussain Shah, K.; Mahmood, T.; Kosar, N.; Amjad Gilani, M.

In: Materials Science in Semiconductor Processing. (Materials Science in Semiconductor Processing, July 2022, 145)

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Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia

Academic Journal

Sajid, H.; Khan, S.; Ayub, K.; Mahmood, T.; Farooq, U.; Amjad Gilani, M.; Akhter, M.S.

In: Journal of Molecular Modeling. (Journal of Molecular Modeling, June 2022, 28(6))

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DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases

Academic Journal

Sajid, H.; Ali Siddique, S.; Ahmed, E.; Arshad, M.; Rauf, A.; Amjad Gilani, M.; Imran, M.; Mahmood, T.

In: Computational and Theoretical Chemistry. (Computational and Theoretical Chemistry, May 2022, 1211)

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Turning diamondoids into nonlinear optical materials by alkali metal Substitution: A DFT investigation

Academic Journal

Khan, P.; Amjad Gilani, M.; Mahmood, T.; Ayub, K.; Tabassum, S.

In: Optics and Laser Technology. (Optics and Laser Technology, October 2021, 142)

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Supported liquid membranes comprising of choline chloride based deep eutectic solvents for CO2 capture: Influence of organic acids as hydrogen bond donor

Academic Journal

Saeed, U.; Laeeq Khan, A.; Ullah Khan, A.; Amjad Gilani, M.; Roil Bilad, M.

In: Journal of Molecular Liquids. (Journal of Molecular Liquids, 1 August 2021, 335)

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

Academic Journal

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

In: Computational and Theoretical Chemistry. (Computational and Theoretical Chemistry, May 2021, 1199)

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