| 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 | 180 | 2019 |
| 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 | 74 | 2014 |
| 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 | 73 | 2009 |
| 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 | 59 | 2008 |
| 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 | 58 | 2012 |
| Near-Infrared Fluorescent Probe Activated by Nitroreductase for In Vitro and In Vivo Hypoxic Tumor Detection S Karan, MY Cho, H Lee, H Lee, HS Park, M Sundararajan, JL Sessler, ... Journal of medicinal chemistry 64 (6), 2971-2981, 2021 | 56 | 2021 |
| 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 | 55 | 2009 |
| 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 | 55 | 2006 |
| 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 | 54 | 2011 |
| 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 | 50 | 2006 |
| 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 | 49 | 2012 |
| 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 | 48 | 2012 |
| 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 | 47 | 2011 |
| 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 | 45 | 2016 |
| 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 | 43 | 2015 |
| 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 | 43 | 2010 |
| A new series of tetrahedral Co (ii) complexes [CoLX 2](X= NCS, Cl, Br, I) manifesting single-ion magnet features AK Mondal, M Sundararajan, S Konar Dalton Transactions 47 (11), 3745-3754, 2018 | 42 | 2018 |
| 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 | 42 | 2014 |
| 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 | 41 | 2015 |
| 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 | 38 | 2008 |
