M. Yar

发表

Permeability of boron- and nitrogen-doped graphene nanoflakes for protium/deuterium ions

Muhammad Ali Hashmi, K. Ayub, Iram Gul, 2022, RSC advances.

Nonlinear optical response of 9,10-bis(phenylethynyl)anthracene mediated by electron donating and electron withdrawing substituents: A density functional theory approach

F. Rasool, Muhammad Imran, K. Ayub, 2022, Materials Science in Semiconductor Processing.

DFT investigation of adsorption of nitro-explosives over C2N surface: highly selective towards trinitro benzene

K. Ayub, R. Ahmad, M. Yar, 2022, Journal of Molecular Liquids.

First principles calculations of the adsorption of fluorouracil and nitrosourea on CTF-0; organic frameworks as drug delivery systems for cancer treatment

K. Ayub, Adnan Gulzar, M. Yar, 2022, Journal of Molecular Liquids.

Theoretical insight of ciprofloxacin removal from water using boron nitride (B12N12) nanocage

Rashid Ahmad, M. Khan, M. Yar, 2022, Surfaces and Interfaces.

Structure and electronic characterization of pristine and functionalized single wall carbon nanotube interacting with sulfide ion: A density functional theory approach

K. Ayub, A. Niaz, Ayesha Khan, 2022, Journal of Molecular Liquids.

Theoretical investigation of double-cubed polycationic cluster (Sb7Se8Cl2)3+ for the storage of helium and neon

K. Ayub, M. Yar, Maryam Munir, 2022, Materials Science in Semiconductor Processing.

Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor

Muhammad Ali Hashmi, R. Ludwig, M. A. Gilani, 2022, RSC Advances.

Covalent Organic Framework (C6N6) as a Drug Delivery Platform for Fluorouracil to Treat Cancerous Cells: A DFT Study

K. Ayub, I. Bayach, N. Sheikh, 2022, Materials.

Remarkable Single Atom Catalyst of Transition Metal (Fe, Co & Ni) Doped on C2N Surface for Hydrogen Dissociation Reaction

K. Ayub, N. Sheikh, H. Hammud, 2022, Nanomaterials.

Tailoring the solar cell efficiency of Y-series based non-fullerene acceptors through end cap modification.

Muhammad Imran, K. Ayub, Riaz Hussain, 2023, Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy.

Combined experimental and computational approach toward biological, physicochemical and quantum chemical aspects of substituted 1-[5-Phenyl-3-(2-trifluoromethyl-phenyl)-4,5-dihydro-pyrazol-1-yl]-ethanone

F. Rasool, K. Ayub, M. Lateef, 2023, SSRN Electronic Journal.

Therapeutic potential of C2N as targeted drug delivery system for fluorouracil and nitrosourea to treat cancer: a theoretical study

K. Ayub, Adnan Gulzar, M. Yar, 2022, Journal of Nanostructure in Chemistry.

Therapeutic potential of C_2N as targeted drug delivery system for fluorouracil and nitrosourea to treat cancer: a theoretical study

K. Ayub, Adnan Gulzar, M. Yar, 2022, Journal of Nanostructure in Chemistry.

Covalent Triazine Framework C6N6 as an Electrochemical Sensor for Hydrogen-Containing Industrial Pollutants. A DFT Study

K. Ayub, I. Bayach, H. Hammud, 2023, Nanomaterials.

Transition Metal Doped Boron Nitride Nanocages as High Performance Nonlinear Optical Materials: A DFT Study

K. Ayub, Y. Arshad, M. Yar, 2023, Journal of Inorganic and Organometallic Polymers and Materials.

Computational insights of excited state intramolecular proton transfer (ESIPT) based fluorescent detection and imaging of γ-glutamytranspeptidase activity.

M. Yar, F. Jan, Sehrish Sarfaraz, 2023, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach

K. Ayub, Y. Al-Faiyz, B. Amin, 2023, Nanomaterials.

Metal-Free Supramolecular Reduction of Nitro Compounds into the Cucurbit[7]uril Cavity: Testing the Enabling Technique in Aqueous Media

K. Ayub, S. Mkrtchyan, V. Iaroshenko, 2023, ACS Sustainable Chemistry & Engineering.

Transition Metal-Doped C20 Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction

K. Ayub, I. Bayach, M. Yar, 2023, ACS omega.

Photophysical and biological aspects of α, β‐unsaturated ketones: Experimental and in silico approach

K. Ayub, M. Adeel, M. Alshammari, 2023, Journal of biochemical and molecular toxicology.

Adsorption and dissociation of H2 molecule over first-row transition metal doped C24 nanocage as remarkable SACs: A comparative study

K. Ayub, Riaz Hussain, M. Yar, 2023, International Journal of Hydrogen Energy.

A rational design of covalent organic framework supported single atom catalysts for hydrogen evolution reaction: A DFT study

A. Khan, M. A. Gilani, K. Ayub, 2023, International Journal of Hydrogen Energy.

Computer aided design and evaluation of benzothiadiazole based non-fullerene acceptors for organic solar cells applications

Muhammad Imran, K. Ayub, Riaz Hussain, 2023, Solar Energy.

Metallofullerenes as Robust Single-Atom Catalysts for Adsorption and Dissociation of Hydrogen Molecules: A Density Functional Study

K. Ayub, I. Bayach, M. Yar, 2023, ACS omega.

The electronic properties, stability and catalytic activity of metallofullerene (M@C60) for robust hydrogen evolution reaction: DFT insights

K. Ayub, M. Yar, S. Sarfaraz, 2023, International Journal of Hydrogen Energy.

Highly efficient transition metal doped C24 electrocatalysts for hydrogen evolution reaction: Kinetic and thermodynamic aspects

K. Ayub, M. Yar, S. Sarfaraz, 2023, Materials Science in Semiconductor Processing.

Probing the catalytic activity of first-row transition metal doped C20 fullerene as remarkable HER electrocatalysts: A DFT study

K. Ayub, I. Bayach, M. Yar, 2023, Materials Science in Semiconductor Processing.

Synthesis, Characterization, Single Crystal XRD, Solid State Assembly Inspection by Hirshfeld Surface Analysis, and Theoretical Studies of Pb(II) complex with Thiourea Derivative

M. Yar, K. Munawar, M. Tahir, 2024, Journal of Molecular Structure.

Nonlinear optical response of facially polarized all cis-1,3,5-trifluorocyclohexane doped with transition metals and calcium

M. Yar, Ajaz Hussain, Khalid Mahmood, 2023, Journal of Molecular Liquids.