Azaj S. Ansari

Haryana, HR 123031, India

Last Updated: 09/26/2026

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Found 65 publications

Computational insights into the role of oxidation state in C-H activation by high-valent iron and manganese oxo oxidants.

Computational insights into the role of oxidation state in C-H activation by high-valent iron and manganese oxo oxidants.

Journal: Dalton transactions (Cambridge, England : 2003)

Published: April 13, 2026

Deciphering the mechanistic insights and reactivity trend of high-valent Mn/Fe/Co-oxo species toward C-H bond activation and oxygen atom transfer.

Deciphering the mechanistic insights and reactivity trend of high-valent Mn/Fe/Co-oxo species toward C-H bond activation and oxygen atom transfer.

Journal: Dalton transactions (Cambridge, England : 2003)

Published: March 23, 2026

Mechanistic DFT insights into the formation of high valent non-heme iron-oxo oxidants: Identifying the active oxidant for the epoxidation of alkene.

Mechanistic DFT insights into the formation of high valent non-heme iron-oxo oxidants: Identifying the active oxidant for the epoxidation of alkene.

Journal: Journal of molecular graphics & modelling

Published: January 24, 2026

Decoding Desulfurization Pathways in Metal-Organic Frameworks (MOFs) via Experimental and Computational Approaches: A Step toward Sustainable Fuel Purification.

Decoding Desulfurization Pathways in Metal-Organic Frameworks (MOFs) via Experimental and Computational Approaches: A Step toward Sustainable Fuel Purification.

Journal: Inorganic chemistry

Published: January 03, 2026

Correction: Synthesis, characterization and biological studies of pyrazole-linked Schiff bases and their copper(ii) complexes as potential therapeutics.

Correction: Synthesis, characterization and biological studies of pyrazole-linked Schiff bases and their copper(ii) complexes as potential therapeutics.

Journal: RSC advances

Published: November 07, 2025

Design and evaluation of Ugi-derived peptoids as antibacterial and anticancer agents: experimental and computational insights.

Design and evaluation of Ugi-derived peptoids as antibacterial and anticancer agents: experimental and computational insights.

Journal: Future medicinal chemistry

Published: November 04, 2025

DFT and TDDFT studies on π-conjugated ligands for copper sensing: analyzing electronic structures and optical performance.

DFT and TDDFT studies on π-conjugated ligands for copper sensing: analyzing electronic structures and optical performance.

Journal: Journal of molecular modeling

Published: September 03, 2025

Synthesis, characterization and biological studies of pyrazole-linked Schiff bases and their copper(ii) complexes as potential therapeutics.

Synthesis, characterization and biological studies of pyrazole-linked Schiff bases and their copper(ii) complexes as potential therapeutics.

Journal: RSC advances

Published: August 14, 2025

Tuning the photophysical properties of triphenylamine pyrazine-based dyes: role of π-spacers in DSSCs with iodine and copper-based redox shuttle.

Tuning the photophysical properties of triphenylamine pyrazine-based dyes: role of π-spacers in DSSCs with iodine and copper-based redox shuttle.

Journal: Journal of molecular modeling

Published: July 16, 2025

High-performance corrosion inhibitors for carbon steel in hydrochloric acid: electrochemical and DFT studies.

High-performance corrosion inhibitors for carbon steel in hydrochloric acid: electrochemical and DFT studies.

Journal: RSC advances

Published: July 10, 2025

Safflower plant extract as a sustainable corrosion inhibitor for carbon steel in acidic media: a combined electrochemical and computational study.

Safflower plant extract as a sustainable corrosion inhibitor for carbon steel in acidic media: a combined electrochemical and computational study.

Journal: RSC advances

Published: May 12, 2025

Electronic structures, bonding aspects and photophysical properties of N-heterocyclic carbene manganese complexes: DFT and TDDFT exploration.

Electronic structures, bonding aspects and photophysical properties of N-heterocyclic carbene manganese complexes: DFT and TDDFT exploration.

Journal: Journal of molecular graphics & modelling

Published: April 10, 2025

Showing 1-12 of 65

Last Updated: 09/26/2026