R. A. Shehzad

发表

Designing of benzodithiophene acridine based Donor materials with favorable photovoltaic parameters for efficient organic solar cell

J. Iqbal, M. Khalid, Saleem Iqbal, 2021 .

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

J. Iqbal, A. Al‐Sehemi, M. Khalid, 2019, Journal of Theoretical and Computational Chemistry.

Designing benzothiadiazole based highly efficient non-fullerene acceptor molecules for organic solar cells

J. Iqbal, M. Ans, Kinza Jaffar, 2021, Polymer.

A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B12N12) Doped with Super Salt (P7BaNO3)

K. H. Mahmoud, Haiyang Li, K. Ayub, 2022, Journal of Inorganic and Organometallic Polymers and Materials.

Designing phenyl-di-p-tolyl-amine-based asymmetric small molecular donor materials with favorable photovoltaic parameters

J. Iqbal, H. Somaily, Z. Alrowaili, 2022, Optik.

Dopant Free Triphenylamine (TPA) Based Hole Transport Materials with Excellent Photovoltaic properties for High‐Performance Perovskite Solar Cells

M. Ans, Javed Iqbal, M. S. Akhter, 2021, Energy Technology.

DFT study of OLi3 and MgF3 Doped Boron Nitride with Enhanced Nonlinear Optical Behavior

J. Iqbal, K. Ayub, K. H. Mahmoud, 2021, Journal of Molecular Structure.

Enhanced linear and nonlinear optical response of superhalogen (Al7) doped graphitic carbon nitride (g-C3N4)

J. Iqbal, Faisal Nawaz, K. Ayub, 2021 .

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

J. Iqbal, Anaum Ihsan, M. Zahid, 2021, Chemical Physics Letters.

Alkaline Earth Metals Doped C2N With Enhanced Non-Linear Optical Properties

K. Ayub, Javed Iqbal, T. Taha, 2022, Optik.

Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties

K. Ayub, M. Ans, Javed Iqbal, 2022, Journal of Molecular Modeling.

A DFT study of nonlinear optical response of supersalt (Al(BH4)3) doped boron nitride

Qurat Ul-ain, Javed Iqbal, I. Bhatti, 2022, Journal of Taibah University for Science.

Electro-optical and charge transport properties of chalcone derivatives using a dual approach from molecule to material level simulations

J. Iqbal, Hong-liang Xu, M. Khalid, 2021 .

Exohedrally and endohedrally doped calix-4-pyrrole surface by alkali and alkaline earth metals for potential applications as high-performance NLO materials

K. Ayub, K. M. Katubi, N. Alsaiari, 2022, Structural Chemistry.

DFT study of enhancement in nonlinear optical response of exohedrally and endohedrally alkaline earth metals (Be, Mg, Ca) doped adamanzane

Ahmed M. Shawky, K. Ayub, I. Bhatti, 2022, International Journal of Quantum Chemistry.

Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties

K. Ayub, M. Ans, Shehla Gul, 2022, Journal of Molecular Modeling.

DFT study of super-halogen (Al7) doped graphitic carbon nitride (C2N) and its nonlinear optical properties

S. Zahid, K. Ayub, R. Khera, 2022, Journal of Molecular Structure.

DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties

J. Iqbal, A. U. Khan, K. Ayub, 2021, RSC advances.

Exploring the optoelectronic and third-order nonlinear optical susceptibility of cross-shaped molecules: insights from molecule to material level

J. Iqbal, A. Al‐Sehemi, M. Khalid, 2021, Journal of Molecular Modeling.

DFT study of superhalogen (AlF4) doped boron nitride for tuning their nonlinear optical properties

J. Iqbal, A. U. Khan, K. Ayub, 2021 .

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

J. Iqbal, S. Zahid, I. Bhatti, 2021, Journal of Molecular Modeling.

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

J. Iqbal, M. Khalid, Riaz Hussain, 2020 .

Molecular engineering strategy of naphthalimide based small donor molecules for high-performance organic solar cells

J. Iqbal, M. Ans, Alvina Rasool, 2021 .

Exploring the potential of tetraazaacene derivatives as photovoltaic materials with enhanced photovoltaic parameters

J. Iqbal, Saleem Iqbal, M. Yaseen, 2021, International Journal of Quantum Chemistry.

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

J. Iqbal, S. Zahid, M. Akhter, 2021 .

A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B12N12) Doped with Super Salt (P7BaNO3)

Haiyang Li, K. Ayub, Khaled A. Elsayed, 2022, Journal of Inorganic and Organometallic Polymers and Materials.

Environmentally affable and highly efficient donor material based on cyclopentadithiophene (CPDT) framework for remarkable organic solar cells

Ahmed M. Shawky, M. Ans, Zainab Bibi, 2023, Optical Materials.

DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties

J. Iqbal, K. Ayub, Saleem Iqbal, 2021, Journal of Molecular Modeling.

DFT Study of Super Halogen Doped Borophene With Enhanced Nonlinear Optical Properties

J. Iqbal, K. Ayub, M. Ishaq, 2021 .

Enhancement of NLO properties of supersalt (Al(BH4)3)-doped graphene: a DFT study

K. Ayub, T. A. Taha, Ijaz Ahmad Bhatti, 2022, Journal of Molecular Modeling.

A DFT approach for finding therapeutic potential of two dimensional (2D) graphitic carbon nitride (GCN) as a drug delivery carrier for curcumin to treat cardiovascular diseases

S. Muhammad, Mehvish Perveen, M. Khan, 2022, Journal of Molecular Structure.

Quantum chemical investigation of Z-shaped heptazethrenes derivatives with detailed structural parameters and singlet fission for photovoltaic applications.

H. Anwar, Sajid Ali, R. A. Shehzad, 2023, Journal of molecular graphics & modelling.

Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene

A. Al‐Sehemi, K. Ayub, S. Muhammad, 2022, Journal of Molecular Modeling.

Designing the optoelectronic properties of BODIPY and their photovoltaic applications for high performance of organic solar cells by using computational approach

R. Khera, Javed Iqbal, Rao Aqil Shehzad, 2022, Materials Science in Semiconductor Processing.

Quantum chemical study of structural, linear, and nonlinear optical response of pure silver clusters Agn (n = 2–10)

K. Ayub, Riaz Hussain, R. A. Shehzad, 2023, Materials Science in Semiconductor Processing.

Quantum Chemical Approach of Hexaammine (NH3)6 complexant with alkali and alkaline earth metals for their potential use as NLO materials.

Ahmed M. Shawky, M. Waqas, S. Zahid, 2023, Journal of molecular graphics & modelling.

Designing of Difluorobenzene Based Donor Molecules with Efficient Photovoltaic Properties towards High Performance Organic Solar Cells

M. Ans, Alvina Rasool, R. A. Shehzad, 2022, Russian Journal of Physical Chemistry A.

Molecular Engineering of Tetraphenyl-Based Hole Transporting Materials to Enhance Photovoltaic Properties of Perovskite Solar Cells

M. Assiri, R. A. Shehzad, Waqar Ali Zahid, 2023, Optik.

Structural modification of A-C-A configured X-PCIC acceptor molecule for efficient photovoltaic properties with low energy loss in organic solar cells.

R. Khera, Sahar Javaid Akram, Ali S. Alshomrany, 2024, Journal of molecular graphics & modelling.

Sensing applications of graphitic carbon nitride (g-C3N4) for sensing SO2 and SO3 – A DFT study

R. A. Shehzad, Mehreen Ashiq, Javed Iqbal, 2024, Physica B: Condensed Matter.

Impact of end‐capped engineering on the optoelectronic characteristics of pyrene‐based non‐fullerene acceptors for organic photovoltaics

Zobia Irshad, Muhammad Adnan, R. A. Shehzad, 2024, International Journal of Quantum Chemistry.