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Inorganic Chemistry|August 31, 2023
Probing the Origins of Puzzling Reactivity in Fe/Mn-Oxo/Hydroxo Species toward C-H Bonds: A DFT and Ab Initio PerspectiveAsmita Sen, Azaj Ansari, Abinash Swain, et al.Inorganic Chemistry|May 13, 2024
Origin of Unprecedented Formation and Reactivity of Fe<sup>IV</sup>═O Species via Oxygen Activation: Role of Noncovalent Interactions and Magnetic CouplingAsmita Sen, Neethinathan Johnee Britto, Dustin Kass, et al.Journal of Biomolecular Structure & Dynamics|September 17, 2021
Arjunetin as a promising drug candidate against SARS-CoV-2: molecular dynamics simulation studiesGandarvakottai Senthilkumar Arumugam, Asmita Sen, Swati S Dash, et al.Chemical Science|November 16, 2018
Selective C-H halogenation over hydroxylation by non-heme iron(iv)-oxoSujoy Rana, Jyoti Prasad Biswas, Asmita Sen, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|February 19, 2025
Diiron(IV)-Oxo Species and Water Oxidation: How Crucial is Electronic Cooperativity?Sunita Sharma, Gopalan RajaramanAngewandte Chemie (International Ed. in English)|November 5, 2025
Substituent-Generated Electric Fields and Ligand Non-Innocence Drive the Record-High Efficiency of Iron Tetraphenylporphyrin Catalysts for CO<sub>2</sub>-to-CO ConversionPurva Dua, Gopalan RajaramanInorganic Chemistry|February 19, 2026
Unveiling the Mechanistic Dichotomy in Nickel-Carboxamidate-Mediated Hydrogen Atom Abstraction: Coupled PCET and ET/PT PathwaysChandrasekhar Nettem, Gopalan RajaramanInorganic Chemistry|December 11, 2025
Unravelling Magneto-Structural Correlations in Pseudo <i>D</i><sub>5<i>h</i>/6<i>h</i></sub>-Symmetric Dy(III) Single-Molecule MagnetsTanu Sharma, Gopalan RajaramanDalton Transactions (Cambridge, England : 2003)|July 24, 2012
A computational examination on the structure, spin-state energetics and spectroscopic parameters of high-valent Fe(IV)=NTs speciesMadhavan Jaccob, Gopalan RajaramanChemical Communications (Cambridge, England)|July 4, 2012
Is a radical bridge a route to strong exchange interactions in lanthanide complexes? A computational examinationThayalan Rajeshkumar, Gopalan RajaramanPageof 29