All Stories

  1. Angular dependence of the exchange interaction in fluoride-bridged GdIII–CrIII complexes

    Article • Chemical Communications, January 2013, Royal Society of Chemistry

    Gopalan Rajaraman

  2. Synthetic, structural, spectroscopic and theoretical study of a Mn(iii)–Cu(ii) dimer containing a Jahn–Teller compressed Mn ion

    Article • Dalton Transactions, January 2013, Royal Society of Chemistry

    Gopalan Rajaraman, Dr Leigh Fon Jones

  3. Decisive interactions that determine ferro/antiferromagnetic coupling in {3d–4f} pairs: a case study on dinuclear {V(iv)–Gd(iii)} complexes

    Article • Dalton Transactions, January 2013, Royal Society of Chemistry

    Gopalan Rajaraman

  4. Computing exchange interaction for mixed-valence systems

    Article • Dalton Transactions, January 2013, Royal Society of Chemistry

    Gopalan Rajaraman

  5. High-valent manganese oxo complexes that activates C-H bond

    Article • Dalton Transactions, January 2013, Royal Society of Chemistry

    Gopalan Rajaraman, Dr JACCOB MADHAVAN

  6. Is a radical bridge a route to strong exchange interactions in lanthanide complexes? A computational examination

    Article • Chemical Communications, January 2012, Royal Society of Chemistry

    Gopalan Rajaraman

  7. Can metal-ion composition be determined from DFT calculations for enzymes?

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Gopalan Rajaraman

  8. A computational examination on the structure, spin-state energetics and spectroscopic parameters of high-valent FeIVNTs species

    Article • Dalton Transactions, January 2012, Royal Society of Chemistry

    Gopalan Rajaraman, Dr JACCOB MADHAVAN

  9. A periodic mixed gaussians–plane waves DFT study on simple thiols on Au(111): adsorbate species, surface reconstruction, and thiols functionalization

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    federico totti, Gopalan Rajaraman

  10. Speciation of uranyl ions in fulvic acid and humic acid: a DFT exploration

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Gopalan Rajaraman, Dr Mahesh Sundararajan

  11. Density functional studies on dinuclear {NiIIGdIII} and trinuclear {NiIIGdIIINiII} complexes: magnetic exchange and magneto-structural maps

    Article • Dalton Transactions, January 2011, Royal Society of Chemistry

    Gopalan Rajaraman