All Stories

  1. Selective separation of strontium by multitopic ion-pair receptor: A DFT exploration

    Article • International Journal of Quantum Chemistry, June 2017, Wiley

    Dr Mahesh Sundararajan

  2. Coordination diversity in palladium(II)-picolinamide ligand complexes: structural and quantum chemical studies

    Article • Journal of Coordination Chemistry, April 2017, Taylor & Francis

    Dr Mahesh Sundararajan

  3. Speciation of uranium-mandelic acid complexes using electrospray ionization mass spectrometry and density functional theory

    Article • Rapid Communications in Mass Spectrometry, February 2017, Wiley

    Dr Mahesh Sundararajan

  4. Water-Mediated Differential Binding of Strontium and Cesium Cations in Fulvic Acid

    Article • The Journal of Physical Chemistry, August 2015, American Chemical Society (ACS)

    Dr Mahesh Sundararajan

  5. Photophysical and Quantum Chemical Studies on the Interactions of Oxazine-1 Dye with Cucurbituril Macrocycles

    Article • The Journal of Physical Chemistry, February 2015, American Chemical Society (ACS)

    Dr Mahesh Sundararajan

  6. Ultrasonic, spectrophotometric and theoretical studies of sigma and PI interactions of iodine with substituted benzene

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Dr JACCOB MADHAVAN, Dr Mahesh Sundararajan

  7. Synthesis, structural and theoretical studies of dithiodiglycolamide compounds of palladium(ii)

    Article • Dalton Transactions, January 2015, Royal Society of Chemistry

    Dr Mahesh Sundararajan

  8. Elucidating the structures and cooperative binding mechanism of cesium salts to the multitopic ion-pair receptor through density functional theory calculations

    Article • Dalton Transactions, January 2015, Royal Society of Chemistry

    Dr Mahesh Sundararajan

  9. Effect of Successive Alkylation ofN,N-Dialkyl Amides on the Complexation Behavior of Uranium and Thorium: Solvent Extraction, Small Angle Neutron Scattering, and Computational Studies

    Article • The Journal of Physical Chemistry, December 2014, American Chemical Society (ACS)

    Dr Mahesh Sundararajan

  10. Synergistic Effect of Intramolecular Charge Transfer toward Supramolecular p K a Shift in Cucurbit[7]uril Encapsulated Coumarin Dyes

    Article • The Journal of Physical Chemistry, June 2014, American Chemical Society (ACS)

    Dr Mahesh Sundararajan

  11. Investigations on Preferential Pu(IV) Extraction over U(VI) by N , N- Dihexyloctanamide versus Tri- n -butyl Phosphate: Evidence through Small Angle Neutron Scattering and DFT Studies

    Article • The Journal of Physical Chemistry A, June 2014, American Chemical Society (ACS)

    Dr Mahesh Sundararajan

  12. Structure and cation binding affinities of cucurbit[6]uril: A DFT study

    Article • January 2014, American Institute of Physics

    Dr Mahesh Sundararajan

  13. Designing Novel Nanomaterials through Functionalization of Carbon Nanotubes with Supramolecules for Application in Nuclear Waste Management

    Article • Separation Science and Technology, November 2013, Taylor & Francis

    Dr Mahesh Sundararajan

  14. Quantum Chemical Challenges for the Binding of Simple Alkanes to Supramolecular Hosts

    Article • The Journal of Physical Chemistry, October 2013, American Chemical Society (ACS)

    Dr Mahesh Sundararajan

  15. Modulation of Protonation–Deprotonation Processes of 2-(4′-Pyridyl)benzimidazole in Its Inclusion Complexes with Cyclodextrins

    Article • The Journal of Physical Chemistry, July 2013, American Chemical Society (ACS)

    Dr Mahesh Sundararajan

  16. Speciation of platinum‐benzoylthiourea in the gas phase using electrospray ionization mass spectrometry and density functional theory

    Article • Rapid Communications in Mass Spectrometry, April 2013, Wiley

    Professor Suresh Kumar Aggarwal, Dr Mahesh Sundararajan, Dr Suresh Kumar Aggarwal

  17. Intense phototautomer emission of 2-(3′-pyridyl)benzimidazole encapsulated in Nafion membrane

    Article • RSC Advances, January 2013, Royal Society of Chemistry

    Dr Mahesh Sundararajan

  18. Supramolecular Host–Guest Interactions of Oxazine-1 Dye with β- and γ-Cyclodextrins: A Photophysical and Quantum Chemical Study

    Article • The Journal of Physical Chemistry, October 2012, American Chemical Society (ACS)

    Dr Mahesh Sundararajan

  19. Outer-Sphere Contributions to the Electronic Structure of Type Zero Copper Proteins

    Article • Journal of the American Chemical Society, May 2012, American Chemical Society (ACS)

    Dr Mahesh Sundararajan

  20. Can Functionalized Cucurbituril Bind Actinyl Cations Efficiently? A Density Functional Theory Based Investigation

    Article • The Journal of Physical Chemistry A, May 2012, American Chemical Society (ACS)

    Dr Mahesh Sundararajan

  21. Detailed QM/MM study of the Electron Paramagnetic Resonance Parameters of Nitrosyl Myoglobin

    Article • Journal of Chemical Theory and Computation, February 2012, American Chemical Society (ACS)

    Dr Mahesh Sundararajan

  22. On the interaction of uranyl with functionalized fullerenes: a DFT investigation

    Article • RSC Advances, January 2012, Royal Society of Chemistry

    Dr Mahesh Sundararajan

  23. Spectroscopic Properties of Protein-Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches

    Article • December 2011, Wiley

    Dr Mahesh Sundararajan

  24. Elucidating the mechanism of binding of chromate to cucurbit[6]uril: a DFT study

    Article • Journal of Inclusion Phenomena and Macrocyclic Chemistry, July 2011, Springer Science + Business Media

    Dr Mahesh Sundararajan

  25. Designing Novel Materials through Functionalization of Carbon Nanotubes for Application in Nuclear Waste Management: Speciation of Uranyl

    Article • The Journal of Physical Chemistry A, June 2011, American Chemical Society (ACS)

    Dr Mahesh Sundararajan

  26. 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

  27. The mechanism of the reduction of [AnO2]2+ (An = U, Np, Pu) in aqueous solution, and by Fe(ii) containing proteins and mineral surfaces, probed by DFT calculations

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

    Dr Mahesh Sundararajan

  28. Elucidating the structures and binding of halide ions bound to cucurbit[6]uril, hemi-cucurbit[6]uril and bambus[6]uril using DFT calculations

    Article • RSC Advances, January 2011, Royal Society of Chemistry

    VIJAY SOLOMON RAJADURAI, Dr Mahesh Sundararajan

  29. How do enzymes reduce metals? The mechanism of the reduction of Cr(vi) in chromate by cytochromec7proteins proposed from DFT calculations

    Article • Faraday Discussions, January 2011, Royal Society of Chemistry

    Dr Mahesh Sundararajan

  30. Revisiting the nitrosyl complex of myoglobin by high-field pulse EPR spectroscopy and quantum mechanical calculations

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Dr Mahesh Sundararajan

  31. Spectroscopic Properties of Protein-Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches

    Article • March 2009, Wiley

    Dr Mahesh Sundararajan

  32. The geometric structures, vibrational frequencies and redox properties of the actinyl coordination complexes ([AnO2(L)n]m; An = U, Pu, Np; L = H2O, Cl−, CO32−, CH3CO2−, OH−) in aqueous solution, studied by density functional theory methods

    Article • Dalton Transactions, January 2009, Royal Society of Chemistry

    Dr Mahesh Sundararajan

  33. Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(ii) complexes

    Article • Dalton Transactions, January 2009, Royal Society of Chemistry

    Dr Mahesh Sundararajan

  34. Which density functional should be used to study actinyl complexes?

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Dr Mahesh Sundararajan

  35. Catalytic Cycles for the Reduction of [UO 2 ] 2+ by Cytochrome c 7 Proteins Proposed from DFT Calculations

    Article • The Journal of Physical Chemistry A, May 2008, American Chemical Society (ACS)

    Dr Mahesh Sundararajan

  36. High level ab initio and DFT calculations of models of the catalytically active Ni–Fe hydrogenases

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Dr Mahesh Sundararajan, Dr David Robinson

  37. QM/MM studies of Ni–Fe hydrogenases: the effect of enzyme environment on the structure and energies of the inactive and active states

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Dr Mahesh Sundararajan

  38. Is corannulene a better diene or dienophile? A DFT analysis

    Article • Journal of Physical Organic Chemistry, December 2007, Wiley

    Dr Mahesh Sundararajan

  39. Mechanism of Nitrite Reduction at T 2 Cu Centers:  Electronic Structure Calculations of Catalysis by Copper Nitrite Reductase and by Synthetic Model Compounds

    Article • The Journal of Physical Chemistry, May 2007, American Chemical Society (ACS)

    Dr Mahesh Sundararajan

  40. The binding of nitric oxide at the Cu(i) site of copper nitrite reductase and of inorganic models: DFT calculations of the energetics and EPR parameters of side-on and end-on structures

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Dr Mahesh Sundararajan

  41. Structure and ionization energies of some analogues of iron-only hydrogenases studied by density functional theory methods

    Article • Journal of Organometallic Chemistry, October 2006, Elsevier

    Dr Mahesh Sundararajan

  42. Atomic Resolution Crystal Structures, EXAFS, and Quantum Chemical Studies of Rusticyanin and Its Two Mutants Provide Insight into Its Unusual Properties,

    Article • Biochemistry, February 2006, American Chemical Society (ACS)

    Dr Michael A Hough, Dr Mahesh Sundararajan

  43. Active site structures and the redox properties of blue copper proteins: atomic resolution structure of azurin II and electronic structure calculations of azurin, plastocyanin and stellacyanin

    Article • Dalton Transactions, January 2006, Royal Society of Chemistry

    Dr Michael A Hough, Dr Mahesh Sundararajan

  44. How are the ready and unready states of nickel–iron hydrogenase activated by H2? A density functional theory study

    Article • Physical Chemistry Chemical Physics, January 2006, Royal Society of Chemistry

    Dr Mahesh Sundararajan

  45. Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules?

    Article • Journal of Computational Chemistry, January 2006, Wiley

    Dr Mahesh Sundararajan

  46. How is NO bound to reduced copper nitrite reductase? A DFT study

    Article • Chemical Physics Letters, January 2006, Elsevier

    Dr Mahesh Sundararajan

  47. Structure and Redox Properties of the Protein, Rubredoxin, and Its Ligand and Metal Mutants Studied by Electronic Structure Calculation†

    Article • The Journal of Physical Chemistry A, January 2006, American Chemical Society (ACS)

    Dr Mahesh Sundararajan

  48. An ab initio and DFT study on the hydrolysis of carbonyl dichloride

    Article • Journal of Molecular Structure THEOCHEM, October 2005, Elsevier

    Dr Mahesh Sundararajan

  49. Development of parameter sets for semi-empirical MO calculations of transition metal systems: Iron parameters for iron–sulfur proteins

    Article • Journal of Molecular Graphics and Modelling, October 2005, Elsevier

    Dr Mahesh Sundararajan

  50. The structure and spin-states of some Fe(III) mimics of nitrile hydratase, studied by DFT and ONIOM(DFT:PM3) calculations

    Article • Molecular Physics, March 2005, Taylor & Francis

    Dr Mahesh Sundararajan

  51. The development of a PM3 parameter set to describe iron–sulfur proteins

    Article • Chemical Physics Letters, March 2005, Elsevier

    Dr Mahesh Sundararajan