Mahesh Sundararajan

Papers authored by Mahesh Sundararajan

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2013 Pranaw Kumar, Pg Jaison, Mahesh Sundararajan

, Vijay M. Telmore, Swapan K. Ghosh, Suresh K. Aggarwal

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

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M. Sundararajan

, I. H. Hillier

9.21 - [Fe]-, [Ni–Fe]-, and [Fe–Fe]-Hydrogenases

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2012 Mhejabeen Shaikh, Jyotirmayee Mohanty, Mahesh Sundararajan

, Achikanath C. Bhasikuttan, Haridas Pal

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

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Kyle M. Lancaster, Marı́a-Eugenia Zaballa, Stephen Sproules, Mahesh Sundararajan

, Serena DeBeer, John H. Richards, Alejandro J. Vila, Frank Neese

, Harry B. Gray

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

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Mahesh Sundararajan

, Vivek Sinha, Tusar Bandyopadhyay, Swapan K. Ghosh

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

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Mahesh Sundararajan

, Frank Neese

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

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Naresh K. Jena, Mahesh Sundararajan

, Swapan K. Ghosh

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

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Mahesh Sundararajan

, Swapan K. Ghosh

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

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2011 Mahesh Sundararajan

, Swapan K. Ghosh

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

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Mahesh Sundararajan

, Rajeev S. Assary, Ian H. Hillier, David J. Vaughan

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

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Mahesh Sundararajan

, Gopalan Rajaraman, Swapan K. Ghosh

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

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Daniella Goldfarb, Marina Radoul, Dmytro Bykov, Mahesh Sundararajan

, Frank Neese, Serena Rinaldo, Francesca Cutruzzola

High field pulse EPR and DFT calculations of nitrosyl d-(1) heme complex of cd (1) nitrite reductase: From resolved ligand nuclear frequencies to structure and function

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Mahesh Sundararajan

, Andrew J. Campbell, Ian H. Hillier

How do enzymes reduce metals? The mechanism of the reduction of Cr (vi) in chromate by cytochrome c 7 proteins proposed from DFT calculations

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Mahesh Sundararajan

, Rajadurai Vijay Solomon, Swapan K. Ghosh, Ponnambalam Venuvanalingam

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

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2010 Mahesh Sundararajan

, Swapan K. Ghosh

Structure and electronic spectra of uranyl (VI) carbonate: a DFT study

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Marina Radoul, Mahesh Sundararajan

, Alexey Potapov, Christoph Riplinger, Frank Neese

, Daniella Goldfarb

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

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2009 Mahesh Sundararajan

, Christoph Riplinger, Maylis Orio, Frank Wennmohs, Frank Neese

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

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Jonathan P. Austin, Neil A. Burton, Ian H. Hillier, Mahesh Sundararajan

, Mark A. Vincent

Which density functional should be used to study actinyl complexes?

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Mahesh Sundararajan

, Dmitry Ganyushin, Shengfa Ye, Frank Neese

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

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Jonathan P. Austin, Mahesh Sundararajan

, Mark A. Vincent, Ian H. Hillier

The geometric structures, vibrational frequencies and redox properties of the actinyl coordination complexes ([AnO 2 (L) n] m; An= U, Pu, Np; L= H 2 O, Cl-, CO 3 2-, CH 3 CO 2-, OH-) in aqueous solution, studied by density functional theory methods

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Papers authored by Mahesh Sundararajan