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Dalton Transactions (Cambridge, England : 2003)|March 11, 2022
What controls the magnetic anisotropy in heptacoordinate high-spin cobalt(II) complexes? A theoretical perspectivePeter Comba, Gopalan Rajaraman, Arup Sarkar, et al.Dalton Transactions (Cambridge, England : 2003)|May 16, 2015
Oxidation of methane by an N-bridged high-valent diiron-oxo species: electronic structure implications on the reactivityMursaleem Ansari, Nidhi Vyas, Azaj Ansari, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|May 13, 2017
Interplay of Electronic Cooperativity and Exchange Coupling in Regulating the Reactivity of Diiron(IV)-oxo Complexes towards C-H and O-H Bond ActivationAzaj Ansari, Mursaleem Ansari, Asmita Singha, et al.Dalton Transactions (Cambridge, England : 2003)|September 24, 2025
Modulating axial anisotropy in tetrahedral Co(II) phosphonate single-ion magnets through N-donor ligandsAnanta Patwal, Rajanikanta Rana, Gopalan Rajaraman, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|November 6, 2023
Rebound or Cage Escape? The Role of the Rebound Barrier for the Reactivity of Non-Heme High-Valent FeIV =O SpeciesRavi Kumar, Azaj Ansari, Peter Comba, et al.Inorganic Chemistry|June 23, 2021
Record High Magnetic Anisotropy in Three-Coordinate MnIII and CrII Complexes: A Theoretical PerspectiveArup Sarkar, Reshma Jose, Harshit Ghosh, et al.Physical Chemistry Chemical Physics : PCCP|January 6, 2011
A periodic mixed gaussians-plane waves DFT study on simple thiols on Au(111): adsorbate species, surface reconstruction, and thiols functionalizationGopalan Rajaraman, Andrea Caneschi, Dante Gatteschi, et al.Inorganic Chemistry|July 23, 2021
Mechanistic Insights into the Oxygen Atom Transfer Reactions by Nonheme Manganese Complex: A Computational Case Study on the Comparative Oxidative Ability of Manganese-Hydroperoxo vs High-Valent MnIV═O and MnIV-OH IntermediatesRavi Kumar, Bhawana Pandey, Akta Singh, et al.Dalton Transactions (Cambridge, England : 2003)|September 27, 2013
Theoretical studies on concerted versus two steps hydrogen atom transfer reaction by non-heme Mn(IV/III)=O complexes: how important is the oxo ligand basicity in the C-H activation step?Madhavan Jaccob, Azaj Ansari, Bhawana Pandey, et al.Chemical Communications (Cambridge, England)|May 14, 2016
An unprecedented zero field neodymium(iii) single-ion magnet based on a phosphonic diamideSandeep K Gupta, Thayalan Rajeshkumar, Gopalan Rajaraman, et al.Pageof 29