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Browsing by Author "Iqbal, Javed"

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A DFT approach towards therapeutic potential of phosphorene as a novel carrier for the delivery of felodipine (cardiovascular drug)

Jaffar, Kinza; Riaz, Saima; Afzal, Qaba Qusain; Perveen, Mehvish; Tahir, Muhammad Asif; Nazir, Sidra; Iqbal, Javed; Alrowaili, Z. A.; ben Ahmed, Samia (2022)

In this study, Density Functional Theory (DFT) calculations were performed to evaluate the efficiency of phosphorene as a carrier for delivery of felodipine. The felodipine drug, phosphorene carrier, and felodipinephosphorene ...
Designing phenyl-di-p-tolyl-amine-based asymmetric small molecular donor materials with favorable photovoltaic parameters

Zahid, Humna; ul Ghazali, Zanib; Shehzad, Rao Aqil; Iqbal, Javed; Al-Buriahi, M. S.; Alfryyan, Nada; Mahmoud, Zakaria M. M.; Alrowaili, Z. A. (2022)

In the quest to enhance photovoltaic devices' efficiency and swift progress in the organic solar cell, community scientists are focusing on small molecules donors. The four specific donor molecules, namely TDMDN1, TDMDN2, ...
DFT study of 2D graphitic carbon nitride based preferential targeted delivery of levosimendan, a cardiovascular drug

Afzal, Qaba Qusain; Rafique, Javeria; Jaffar, Kinza; Perveen, Mehvish; Iqbal, Javed; Al-Buriahi, M. S.; Alomairy, Sultan; Alrowaili, Z. A.; Somaily, H. H. (2022)

2D nanocarriers particularly graphitic carbon nitride (g-C3N4) have shown its momentum in nanomedicine to augment the efficacy and safety of pharmaceutical drugs owing to its excellent compatibility and nontoxic nature. ...
DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties

Asif, Areeba; Maqsood, Nimra; Tamam, Nissren; Ayub, Khurshid; Ans, Muhammad; Iqbal, Javed; Al-Buriahi, M. S.; Alomairy, Sultan; Alrowaili, Z. A. (2022)

Herein a detailed comparative study on the transition metal doped calix-4-pyrrole was carried out to determine the optical, electronic, and non-linear optical (NLO) properties, as well as to synthesize some thermodynamically ...
Drug delivery of carvedilol (cardiovascular drug) using phosphorene as a drug carrier: a DFT study

Rafique, Javeria; Afzal, Qaba Qusain; Perveen, Mehvish; Iqbal, Javed; Akhter, Mohammed Salim; Nazir, Sidra; Al-Buriahi, M. S.; Alomairy, Sultan; Alrowaili, Z. A. (TAYLOR & FRANCIS LTD, 2022)

2D nanomaterial phosphorene is a chemistically stable, biocompatible, and biodegradable drug delivery platform. This study investigates the drug loading efficiency of phosphorene for the cardiovascular drug carvedilol using ...
Enhanced non-linear optical response of alkali metal-doped nitrogenated holey graphene (C2N)

Akram, Wisha; Nadeem, Emaan; Ayub, Khurshid; Iqbal, Javed; Al-Buriahi, M. S.; Alomairy, Sultan; Katubi, Khadijah Mohammedsaleh; Ibraheem, Awad A. (2022)

In the quest of better non-linear optical (NLO) materials, a DFT method is employed on alkali metals doped C2N to investigate the optoelectronic characteristics. To understand the optoelectronic properties the charge ...
Environmentally compatible and highly improved hole transport materials (HTMs) based on benzotrithiophene (BTT) skeleton for perovskite as well as narrow bandgap donors for organic solar cells

Zahid, Saba; Rasool, Alvina; Ans, Muhammad; Akhter, Mohammed Salim; Iqbal, Javed; Al-Buriahi, M. S.; Alomairy, Sultan; Alrowaili, Z. A. (2022)

This research project centralized modeling and DFT analysis of reference (BTTR) and intended chromophores (BTTM1-BTTM5) based on benzotrithiophene (BTT) core to render them as economic competitors for solar cells. Substantial ...
Quantum chemical simulations of benzothiadiazole (BT) based small molecule donor materials for efficient organic solar cells

Anwar, Sidra; Naeem, Naila; Elqahtani, Zainab Mufarreh; Siddique, Saba; Iqbal, Javed; Al-Buriahi, M. S.; Alomairy, Sultan (2022)

Four new donor molecules based on benzothiadiazole (BT) core namely BTA(1), BTA(2), BTA(3) and BTA(4) have been designed with A-D-A configuration. Quantum chemical simulations represent that these molecules show the best ...
Quantum chemical study of end-capped acceptor and bridge on triphenyl diamine based molecules to enhance the optoelectronic properties of organic solar cells

Jaffar, Kinza; Elqahtani, Zainab Mufarreh; Afzal, Qaba Qusain; Ans, Muhammad; Riaz, Saima; Tahir, Muhammad Asif; Iqbal, Javed; Mahmoud, Zakaria M. M.; Alrowail, Z. A. (2022)

This research project focuses on quantum chemical study of triphenyl diamine based molecules and DFT analysis of reference XSln847 and nine designed molecules to boost the efficiencies of organic solar cells and to make ...
Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study

Rasool, Alvina; Zahid, Saba; Alfryyan, Nada; Ayub, Ali Raza; Ayub, Khurshid; Akhter, Mohammed Salim; Iqbal, Javed; Al-Buriahi, M. S.; Yousef, El Sayed (2022)

The nonlinear optical (NLO) properties of gold (Au) doped graphyne (GY) complexes are the subject of this quantum mechanical investigation. Detailed profiling of GY@Aucenter, GY@Auside, GY@2Auabove, GY@2Auperpendicular, ...
Silver cluster doped graphyne (GY) with outstanding non-linear optical properties

Zahid, Saba; Rasool, Alvina; Ayub, Ali Raza; Ayub, Khurshid; Iqbal, Javed; Al-Buriahi, M. S.; Alwadai, Norah; Somaily, H. H. (ROYAL SOC CHEMISTRY, 2022)

This research study addresses the computational simulations of optical and nonlinear optical (NLO) characteristics of silver (Ag) cluster doped graphyne (GY) complexes. By precisely following DFT and TD-DFT hypothetical ...
Simultaneously enhanced efficiency of eco-friendly structural characterization of the dithienocyclopentacarbazole donor based acceptors with narrow bandgap for high-performance organic solar cells

Ans, Muhammad; Ayub, Ahtsham; Alwadai, Norah; Rasool, Alvina; Zahid, Muhammad; Iqbal, Javed; Al-Buriahi, M. S. (2022)

In the present age, researchers are trying to overcome the energy crisis and the global demand for energy by developing organic solar cells (OSCs) of higher efficacy. Herein, we have developed five new acceptor molecules ...
Tuning the photovoltaic parameters of spiro[fluorenexanthene]-diol (SFX-OH)-based crosslinked donor materials for efficient organic solar cells

Gul, Shehla; Katubi, Khadijah Mohammedsaleh; Bhatti, Ijaz Ahmed; Iqbal, Javed; Al-Buriahi, M. S.; Alomairy, Sultan (2022)

A group of donor-pi-acceptor (D-pi-A) type molecules designated as (X65-A, X65-B, X65-C, X65-D) have been designed by modifying spiro[fluorenexanthene] -diol (SFX-OH)-based, crosslinked reference molecule named as X65. The ...