Rao Aqil Shehzad

Theoretical investigation of supramolecular hydrogen-bonded choline chloride-based deep eutectic solvents using density functional theory

Zubera Naseem, Rao Aqil Shehzad, Anaum Ihsan et al. · Chemical Physics Letters · 2021 · 138 citations

Chemical Engineering, Engineering, Theoretical Investigation +6

Designing of benzothiazole based non-fullerene acceptor (NFA) molecules for highly efficient organic solar cells

Rao Aqil Shehzad, Javed Iqbal, Muhammad Usman Khan et al. · Computational and Theoretical Chemistry · 2020 · 123 citations

Materials Science, Organic Charge-transfer Compound, Engineering +8

Benchmark study of the linear and nonlinear optical polarizabilities in proto-type NLO molecule of <i>para</i>-nitroaniline

Shabbir Muhammad, Rao Aqil Shehzad, Javed Iqbal et al. · Journal of Theoretical and Computational Chemistry · 2019 · 120 citations

Optical Materials, Proto-type Nlo Molecule, Engineering +23

Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications

Saba Zahid, Alvina Rasool, Rao Aqil Shehzad et al. · Journal of Molecular Modeling · 2021 · 92 citations

Organic Charge-transfer Compound, Engineering, Photochemistry +12

Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells

Alvina Rasool, Saba Zahid, Rao Aqil Shehzad et al. · Computational and Theoretical Chemistry · 2021 · 83 citations

Materials Science, Organic Charge-transfer Compound, Non-fullerene Small Molecules +10