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Inorganic Chemistry|December 31, 2025
Philicity-Guided Reactivity in Metal-Superoxo Species: Bridging Enzymatic Function to Biomimetic DesignChandrasekhar Nettem, Gopalan RajaramanDalton Transactions (Cambridge, England : 2003)|May 26, 2026
Computational insights into the encapsulation of a Dy(III) bis(amide)-alkene single-ion magnet within porous frameworksGarima Bangar, Gopalan RajaramanDalton Transactions (Cambridge, England : 2003)|October 20, 2020
An approach to estimate the barrier height for magnetisation reversal in {Dy<sub>2</sub>} SMMs using <i>ab initio</i> calculationsSourav Dey, Gopalan RajaramanInorganic Chemistry|December 13, 2007
Epoxidation and 1,2-dihydroxylation of alkenes by a nonheme iron model system - DFT supports the mechanism proposed by experimentPeter Comba, Gopalan RajaramanChemical Communications (Cambridge, England)|July 2, 2016
Modelling spin Hamiltonian parameters of molecular nanomagnetsTulika Gupta, Gopalan RajaramanChemical Communications (Cambridge, England)|October 28, 2025
Design strategies for single-molecule toroics in lanthanofullerene systemsTanu Sharma, Gopalan RajaramanPhysical Chemistry Chemical Physics : PCCP|May 31, 2012
On the controversy of metal ion composition on amine oxygenase (AurF): a computational investigationPrabha Jayapal, Gopalan RajaramanInorganic Chemistry|January 23, 2023
Does the Spin State and Oriented External Electric Field Boost the Efficiency of Fe(II) Pincer Catalyst toward CO<sub>2</sub> Hydrogenation Reaction?Asmita Sen, Gopalan RajaramanPhysical Chemistry Chemical Physics : PCCP|May 10, 2014
ortho-Hydroxylation of aromatic acids by a non-heme Fe(V)=O species: how important is the ligand design?Azaj Ansari, Gopalan RajaramanChemical Communications (Cambridge, England)|May 26, 2022
<i>In silico</i> design criteria for high blocking barrier uranium (III) SIMsSourav Dey, Gopalan RajaramanPageof 28