Khurshid Ayub

Abbottabad, KP 22060, Pakistan

Last Updated: 09/26/2026

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Found 169 publications

Retraction notice to "Density functional theory, molecular docking, In vitro and In vivo anti-inflammatory investigation of lapachol isolated from Fernandoa adenophylla" [Heliyon 9 (2023) e22575].

Retraction notice to "Density functional theory, molecular docking, In vitro and In vivo anti-inflammatory investigation of lapachol isolated from Fernandoa adenophylla" [Heliyon 9 (2023) e22575].

Journal: Heliyon
Published: August 12, 2026

Adsorption and sensing performance of graphenylene nanosheet toward chlorofluorocarbons; a theoretical study.

Adsorption and sensing performance of graphenylene nanosheet toward chlorofluorocarbons; a theoretical study.

Journal: RSC advances
Published: April 15, 2026

External electric field-induced remarkable enhancement of the hyperpolarizability in aza-12-crown-4-based alkaline earthide complexes.

External electric field-induced remarkable enhancement of the hyperpolarizability in aza-12-crown-4-based alkaline earthide complexes.

Journal: RSC advances
Published: March 29, 2026

Transition metal-induced excess electron localization driving the giant first hyperpolarizability in alkaline earthides: a DFT and TD-DFT study.

Transition metal-induced excess electron localization driving the giant first hyperpolarizability in alkaline earthides: a DFT and TD-DFT study.

Journal: RSC advances
Published: March 18, 2026

Supramolecular host-guest interactions of TRYVIO and VAFSEO with a benzotriazole nanocapsule: A density functional theory study.

Supramolecular host-guest interactions of TRYVIO and VAFSEO with a benzotriazole nanocapsule: A density functional theory study.

Journal: Journal of molecular graphics & modelling
Published: March 16, 2026

DFT study on interaction of anticancer drugs with Pd2L4 metallo-organic cage carrier.

DFT study on interaction of anticancer drugs with Pd2L4 metallo-organic cage carrier.

Journal: Journal of molecular graphics & modelling
Published: February 13, 2026

Exploring C6N6 as an effective drug delivery carrier for anticancer drugs mercaptopurine and thiotepa: A DFT and MD approach.

Exploring C6N6 as an effective drug delivery carrier for anticancer drugs mercaptopurine and thiotepa: A DFT and MD approach.

Journal: Computational biology and chemistry
Published: February 13, 2026

15-Crown-5-based metalides: computational insights into excess electrons and enhanced NLO response.

15-Crown-5-based metalides: computational insights into excess electrons and enhanced NLO response.

Journal: Journal of molecular modeling
Published: February 10, 2026

Carbon halogen bond dissociation energy predictions through automated machine learning pipeline.

Carbon halogen bond dissociation energy predictions through automated machine learning pipeline.

Journal: Scientific reports
Published: January 08, 2026

DFT based photophysical assessment of 2-substituted-3-(pyridin-2-yl)-benzo-[d][1,3]-azaphosphole P-oxide for organic optoelectronic applications.

DFT based photophysical assessment of 2-substituted-3-(pyridin-2-yl)-benzo-[d][1,3]-azaphosphole P-oxide for organic optoelectronic applications.

Journal: Scientific reports
Published: January 07, 2026

Effect of the nature of cation of ionic liquid on the CO2 conversion to cyclic carbonates-a theoretical study.

Effect of the nature of cation of ionic liquid on the CO2 conversion to cyclic carbonates-a theoretical study.

Journal: Scientific reports
Published: November 10, 2025

Theoretical insights of 2D carbon nitride (C3N) as a highly selective sensor for volatile analytes.

Theoretical insights of 2D carbon nitride (C3N) as a highly selective sensor for volatile analytes.

Journal: Scientific reports
Published: November 07, 2025
Showing 1-12 of 169

Last Updated: 09/26/2026