R
Rao Aqil Shehzad
Researcher at University of Agriculture, Faisalabad
Publications - 37
Citations - 684
Rao Aqil Shehzad is an academic researcher from University of Agriculture, Faisalabad. The author has contributed to research in topics: Hyperpolarizability & Density functional theory. The author has an hindex of 8, co-authored 18 publications receiving 150 citations.
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Journal ArticleDOI
Designing of benzothiazole based non-fullerene acceptor (NFA) molecules for highly efficient organic solar cells
Rao Aqil Shehzad,Javed Iqbal,Muhammad Usman Khan,Riaz Hussain,Hafiz Muhammad Asif Javed,Ateeq ur Rehman,Muhammad Usman Alvi,Muhammad Khalid +7 more
TL;DR: In this article, five non-fullerene π-conjugated acceptor molecules namely BTM1, BTM2, bTM3, bamm4 and bamm5 are designed from a 16.5% efficient acceptor molecule BTP-Cl.
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Theoretical investigation of supramolecular hydrogen-bonded choline chloride-based deep eutectic solvents using density functional theory
Zubera Naseem,Rao Aqil Shehzad,Anaum Ihsan,Javed Iqbal,Muhammad Zahid,Amjad Pervaiz,Ghulam Sarwari +6 more
TL;DR: In this paper, the structural properties of choline chloride-based deep eutectic solvents (DESs) were investigated using the molecular dynamics simulations approach, and the effect of different donor groups i.e. ethylene glycol, malic acid, tartaric acid with choline acceptor in the formation of supramolecular structures were studied by employing different functionals.
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Benchmark study of the linear and nonlinear optical polarizabilities in proto-type NLO molecule of para-nitroaniline
Shabbir Muhammad,Rao Aqil Shehzad,Javed Iqbal,Abdullah G. Al-Sehemi,Munusamy Saravanabhavan,Muhammad Khalid +5 more
TL;DR: In this article, the authors performed a thorough study about different functionals and basis sets for linear and nonlinear optical properties of para-nitroanilin (PNIL) properties.
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Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications
TL;DR: In this paper, the effect of central core modification on tailored molecules BDTM1-NM4 are investigated and compared with reference DPPR using DFT together with TDDFT approaches using MPW1PW91 functional.
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Designing of benzodithiophene acridine based Donor materials with favorable photovoltaic parameters for efficient organic solar cell
Qurat ul Ain,Rao Aqil Shehzad,Umer Yaqoob,Arooba Sharif,Zubia Sajid,Sidra Rafiq,Saleem Iqbal,Muhammad Khalid,Javed Iqbal +8 more
TL;DR: In this paper, four π-conjugated donor compounds, namely DR3TBDTC-M1, DR3tBDTCM-M2 and DR3TC-MC-M3, were formulated and studied to enhance the charge transfer properties in organic materials.