Hasnain Sajid

发表

High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study.

K. Ayub, T. Mahmood, Sidra Khan, 2020, Journal of molecular graphics & modelling.

First-principles study for electrochemical sensing of neurotoxin hydrazine derivatives via h-g-C3N4 quantum dot

M. A. Gilani, K. Ayub, T. Mahmood, 2022, Surfaces and Interfaces.

Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study

K. Ayub, T. Mahmood, Sidra Khan, 2021, Journal of Molecular Modeling.

Cyclic versus straight chain oligofuran as sensor: A detailed DFT study.

Faizan Ullah, K. Ayub, T. Mahmood, 2020, Journal of molecular graphics & modelling.

A comprehensive DFT study on the sensing abilities of cyclic oligothiophenes (nCTs)

K. Ayub, T. Mahmood, Hasnain Sajid, 2019, New Journal of Chemistry.

Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach

Faizan Ullah, K. Ayub, T. Mahmood, 2021, RSC advances.

Superhalogen doping: a new and effective approach to design materials with excellent static and dynamic NLO responses

Faizan Ullah, M. Yar, K. Ayub, 2020, New Journal of Chemistry.

A first principles study on electrochemical sensing of highly toxic pesticides by using porous C4N nanoflake

K. Ayub, T. Mahmood, Hasnain Sajid, 2022 .

Adsorption behaviour of chronic blistering agents on graphdiyne; excellent correlation among SAPT, reduced density gradient (RDG) and QTAIM analyses

K. Ayub, T. Mahmood, Sidra Khan, 2020 .

DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases

Sabir Ali Siddique, T. Mahmood, Hasnain Sajid, 2022, Computational and Theoretical Chemistry.

Electrochemical sensing of heptazine graphitic C3N4 quantum dot for chemical warfare agents; a quantum chemical approach

M. A. Gilani, K. Ayub, T. Mahmood, 2022, Materials Science in Semiconductor Processing.

Highly selective acridinium based cyanine dyes for the detection of DNA base pairs (adenine, cytosine, guanine and thymine)

K. Ayub, T. Mahmood, Hasnain Sajid, 2019, Computational and Theoretical Chemistry.

Intelligent computing based supervised learning for solving nonlinear system of malaria endemic model

Tahir Nawaz Cheema, M. Raja, M. Shoaib, 2022, AIMS Mathematics.

Exceptionally high NLO response and deep ultraviolet transparency of superalkali doped macrocyclic oligofuran rings

K. Ayub, T. Mahmood, Hasnain Sajid, 2020 .

Superhalogen doping of aromatic heterocycles; effective approach for the enhancement of static and dynamic NLO response

M. A. Gilani, K. Ayub, T. Mahmood, 2022, Vacuum.

Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia

K. Ayub, T. Mahmood, Sidra Khan, 2022, Journal of Molecular Modeling.

Thermal Conductivity of Two-Dimensional Benzobisoxazole-Linked Covalent Organic Frameworks with Nanopores: Implications for Thermal Management Applications

J. Heremans, Hasnain Sajid, M. Addicoat, 2022, ACS Applied Nano Materials.

Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach

M. A. Gilani, K. Ayub, T. Mahmood, 2021, Journal of Molecular Modeling.

High drug carrying efficiency of boron-doped Triazine based COF toward anti-cancer tegafur; a theoretical perspective

K. Ayub, T. Mahmood, Hasnain Sajid, 2022, Computational and Theoretical Chemistry.

Sensing of toxic Lewisite (L 1 , L 2 , and L 3 ) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis

K. Ayub, T. Mahmood, Sidra Khan, 2020, Journal of Physical Organic Chemistry.

Hydrogen adsorption on Ge52−, Ge92− and Sn92− Zintl clusters: A DFT study

U. Rashid, K. Ayub, T. Mahmood, 2021 .

High sensitivity of polypyrrole sensor for uric acid over urea, acetamide and sulfonamide: A density functional theory study

K. Ayub, T. Mahmood, Hasnain Sajid, 2018 .

A Comparison of Organizational Commitment and Job Burnout among Teachers in Private and Public Institution with moderating effect of Job Satisfaction

Hasnain Sajid, 2014 .

High selectivity of cyclic tetrapyrrole over tetrafuran and tetrathiophene toward toxic chemicals; A first-principles study

K. Ayub, T. Mahmood, Sidra Khan, 2020, Microporous and Mesoporous Materials.

Sensing behaviour of monocyclic C18 and B9N9 analogues toward chemical warfare agents (CWAs); quantum chemical approach

K. Ayub, T. Mahmood, Hasnain Sajid, 2022, Surfaces and Interfaces.

Nano-porous C4N as a toxic pesticide's scavenger: A quantum chemical approach.

K. Ayub, T. Mahmood, Hasnain Sajid, 2021, Journal of molecular graphics & modelling.

Novel microporous B6N6 covalent organic framework (COF) as an electrochemical sensor for the ultra-selective detection of nitroaniline isomers; a DFT outcome

M. A. Gilani, K. Ayub, T. Mahmood, 2021, Surfaces and Interfaces.

Donor‐π‐Acceptor N ‐methyl‐4,5‐Diazacarbazole Based Ultra‐High Performance Organic Solar Cells: A DFT Study

M. A. Gilani, K. Ayub, T. Mahmood, 2022, Energy Technology.

Highly accurate DFT investigation for triggering the ultra-strong static and dynamic nonlinear optical properties of superalkali doped aminated graphdiyne (NH2-GDY) donor-π-acceptor (D-π-A) quantum dots

K. Ayub, T. Mahmood, Hasnain Sajid, 2022, Polyhedron.

Therapeutic potential of oxo-triarylmethyl (oxTAM) as a targeted drug delivery system for nitrosourea and fluorouracil anticancer drugs; A first principles insight.

M. A. Gilani, K. Ayub, T. Mahmood, 2023, Journal of molecular graphics & modelling.

A DFT study on M3O (M = Li & Na) doped triphenylene and its amino-, hydroxy- and thiol-functionalized quantum dots for triggering remarkable nonlinear optical properties and ultra-deep transparency in ultraviolet region

T. Mahmood, Hasnain Sajid, 2021 .

Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations

Sabir Ali Siddique, T. Mahmood, Hasnain Sajid, 2022, Computational and Theoretical Chemistry.

Potential sensing of toxic chemical warfare agents (CWAs) by twisted nanographenes: A first principle approach.

S. Tabassum, M. A. Gilani, K. Ayub, 2022, The Science of the total environment.

Effect of fluorination on the adsorption properties of aromatic heterocycles toward methyl halides: A quantum chemical study

T. Mahmood, Hasnain Sajid, Naveen Kosar, 2021 .

Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole

Faizan Ullah, K. Ayub, T. Mahmood, 2021 .

Comparative investigation of sensor application of polypyrrole for gaseous analytes

K. Ayub, T. Mahmood, Hasnain Sajid, 2019, Journal of Physical Organic Chemistry.

An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes

K. Ayub, T. Mahmood, Hasnain Sajid, 2017, Journal of Molecular Modeling.

Superalkalis fabricated Te-containing [8]circulenes as outstanding NLO materials; a DFT perspective

K. Ayub, T. Mahmood, Hasnain Sajid, 2023, Computational and Theoretical Chemistry.

Therapeutic efficiency of B3O3 quantum dot as a targeted drug delivery system toward Foscarnet anti-HIV drug

K. Ayub, T. Mahmood, Hasnain Sajid, 2023, Computational and Theoretical Chemistry.

( Supporting Information ) Hierarchical Covalent Organic Framework-foam for Multi-enzyme Tandem Catalysis

R. Banerjee, Supratim Datta, K. Dey, 2023 .

Boron-rich triphenylene COF based electrides having excellent nonlinear optical activity

K. Ayub, T. Mahmood, Hasnain Sajid, 2023, Materials Science in Semiconductor Processing.

Frequency-dependent nonlinear optical response and refractive index investigation of lactone-derived thermochromic compounds.

M. A. Gilani, K. Ayub, Hasnain Sajid, 2023, Journal of molecular graphics & modelling.

Solvent efficiency and role of dispersion and electrostatic forces for chiral discrimination of sulfur-containing amino acids by tetra-protonated CBPQT macrocycle

K. Ayub, Hasnain Sajid, Ali S. Alshomrany, 2024, Journal of Molecular Liquids.

An electrochemical sensing potential of cobalt oxide nanoparticles towards citric acid integrated with computational approach in food and biological media.

Ali Turab Jafry, Hasnain Sajid, H. Ajab, 2024, Food chemistry.

Electrochemical properties of lithium metal doped C60 fullerene for battery applications

M. A. Gilani, K. Ayub, Hasnain Sajid, 2024, Materials Science in Semiconductor Processing.

Exploring the Sensing Potential of g-C3N4 versus Li/g-C3N4 Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study

M. A. Gilani, K. Ayub, Hasnain Sajid, 2024, ACS Omega.

Modification of the N-methyl-4,5-diazacarbazole D-π-A with a π-conjugated bridge to enhance excited-state properties for superior utilization in green energy applications: A theoretical approach

Hasnain Sajid, Naveen Kosar, T. Mahmood, 2024, Colloids and Surfaces A: Physicochemical and Engineering Aspects.

Unveiling the Potential of B3O3 Nanoflake as Effective Transporter for the Antiviral Drug Favipiravir: Density Functional Theory Analysis

Hasnain Sajid, Naveen Kosar, T. Mahmood, 2023, Molecules.

Effect of interlayer slipping on the geometric, thermal and adsorption properties of 2D covalent organic frameworks: a comprehensive review based on computational modelling studies.

Hasnain Sajid, 2024, Physical chemistry chemical physics : PCCP.