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Mahesh Sundararajan
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Design and optimization of catalysts based on mechanistic insights derived from quantum chemical reaction modeling
S Ahn, M Hong, M Sundararajan, DH Ess, MH Baik
Chemical reviews 119 (11), 6509-6560, 2019
1042019
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 …
JP Austin, M Sundararajan, MA Vincent, IH Hillier
Dalton Transactions, 5902-5909, 2009
622009
Synergistic Effect of Intramolecular Charge Transfer toward Supramolecular pKa Shift in Cucurbit[7]uril Encapsulated Coumarin Dyes
N Barooah, M Sundararajan, J Mohanty, AC Bhasikuttan
The Journal of Physical Chemistry B 118 (25), 7136-7146, 2014
592014
Catalytic Cycles for the Reduction of [UO2]2+ by Cytochrome c7 Proteins Proposed from DFT Calculations
M Sundararajan, AJ Campbell, IH Hillier
The Journal of Physical Chemistry A 112 (19), 4451-4457, 2008
522008
Can functionalized cucurbituril bind actinyl cations efficiently? A density functional theory based investigation
M Sundararajan, V Sinha, T Bandyopadhyay, SK Ghosh
The Journal of Physical Chemistry A 116 (17), 4388-4395, 2012
512012
Which density functional should be used to study actinyl complexes?
JP Austin, NA Burton, IH Hillier, M Sundararajan, MA Vincent
Physical Chemistry Chemical Physics 11 (8), 1143-1145, 2009
512009
Atomic Resolution Crystal Structures, EXAFS, and Quantum Chemical Studies of Rusticyanin and Its Two Mutants Provide Insight into Its Unusual Properties,
ML Barrett, I Harvey, M Sundararajan, R Surendran, JF Hall, MJ Ellis, ...
Biochemistry 45 (9), 2927-2939, 2006
502006
Active site structures and the redox properties of blue copper proteins: atomic resolution structure of azurin II and electronic structure calculations of azurin, plastocyanin …
K Paraskevopoulos, M Sundararajan, R Surendran, MA Hough, RR Eady, ...
Dalton Transactions, 3067-3076, 2006
502006
Designing novel materials through functionalization of carbon nanotubes for application in nuclear waste management: Speciation of uranyl
M Sundararajan, SK Ghosh
The Journal of Physical Chemistry A 115 (24), 6732-6737, 2011
472011
Supramolecular host–guest interactions of oxazine-1 dye with β-and γ-cyclodextrins: a photophysical and quantum chemical study
M Shaikh, J Mohanty, M Sundararajan, AC Bhasikuttan, H Pal
The Journal of Physical Chemistry B 116 (41), 12450-12459, 2012
462012
Outer-sphere contributions to the electronic structure of type zero copper proteins
KM Lancaster, ME Zaballa, S Sproules, M Sundararajan, S DeBeer, ...
Journal of the American Chemical Society 134 (19), 8241-8253, 2012
442012
Efficient separation of europium over americium using cucurbit-[5]-uril supramolecule: a relativistic DFT based investigation
B Sadhu, M Sundararajan, T Bandyopadhyay
Inorganic Chemistry 55 (2), 598-609, 2016
412016
Revisiting the nitrosyl complex of myoglobin by high-field pulse EPR spectroscopy and quantum mechanical calculations
M Radoul, M Sundararajan, A Potapov, C Riplinger, F Neese, D Goldfarb
Physical Chemistry Chemical Physics 12 (26), 7276-7289, 2010
392010
A comparative study of Ir (III) complexes with pyrazino [2, 3-f][1, 10] phenanthroline and pyrazino [2, 3-f][4, 7] phenanthroline ligands in light-emitting electrochemical …
I González, P Dreyse, D Cortés-Arriagada, M Sundararajan, C Morgado, ...
Dalton Transactions 44 (33), 14771-14781, 2015
372015
Investigations on Preferential Pu(IV) Extraction over U(VI) by N,N-Dihexyloctanamide versus Tri-n-butyl Phosphate: Evidence through Small Angle Neutron …
PK Verma, N Kumari, PN Pathak, B Sadhu, M Sundararajan, VK Aswal, ...
The Journal of Physical Chemistry A 118 (22), 3996-4004, 2014
352014
An insight into third-phase formation during the extraction of thorium nitrate: evidence for aggregate formation from small-angle neutron scattering and validation by …
PK Verma, PN Pathak, PK Mohapatra, VK Aswal, B Sadhu, ...
The Journal of Physical Chemistry B 117 (33), 9821-9828, 2013
352013
Speciation of uranyl ions in fulvic acid and humic acid: a DFT exploration
M Sundararajan, G Rajaraman, SK Ghosh
Physical Chemistry Chemical Physics 13 (40), 18038-18046, 2011
352011
QM/MM studies of Ni–Fe hydrogenases: the effect of enzyme environment on the structure and energies of the inactive and active states
P Jayapal, M Sundararajan, IH Hillier, NA Burton
Physical Chemistry Chemical Physics 10 (29), 4249-4257, 2008
352008
Structure and redox properties of the protein, rubredoxin, and its ligand and metal mutants studied by electronic structure calculation
M Sundararajan, IH Hillier, NA Burton
The Journal of Physical Chemistry A 110 (2), 785-790, 2006
332006
Photophysical and quantum chemical studies on the interactions of oxazine-1 dye with cucurbituril macrocycles
M Sayed, M Sundararajan, J Mohanty, AC Bhasikuttan, H Pal
The Journal of Physical Chemistry B 119 (7), 3046-3057, 2015
322015
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