| Dichotomous hydrogen atom transfer vs proton-coupled electron transfer during activation of X–H bonds (X= C, N, O) by nonheme iron–oxo complexes of variable basicity D Usharani, DC Lacy, AS Borovik, S Shaik Journal of the American Chemical Society 135 (45), 17090-17104, 2013 | 240 | 2013 |
| A theory for bioinorganic chemical reactivity of oxometal complexes and analogous oxidants: the exchange and orbital-selection rules D Usharani, D Janardanan, C Li, S Shaik Accounts of Chemical Research 46 (2), 471-482, 2013 | 176 | 2013 |
| Targeting COVID-19 (SARS-CoV-2) main protease through active phytocompounds of ayurvedic medicinal plants–Emblica officinalis (Amla), Phyllanthus niruri Linn.(Bhumi Amla) and … S Murugesan, S Kottekad, I Crasta, S Sreevathsan, D Usharani, ... Computers in biology and medicine 136, 104683, 2021 | 105 | 2021 |
| How does tunneling contribute to counterintuitive H-abstraction reactivity of nonheme Fe (IV) O oxidants with alkanes? D Mandal, R Ramanan, D Usharani, D Janardanan, B Wang, S Shaik Journal of the American Chemical Society 137 (2), 722-733, 2015 | 105 | 2015 |
| Nonheme Iron Oxidant Formed in the Presence of H2O2 and Acetic Acid Is the Cyclic Ferric Peracetate Complex, Not a Perferryloxo Complex Y Wang, D Janardanan, D Usharani, K Han, L Que Jr, S Shaik Acs Catalysis 3 (6), 1334-1341, 2013 | 99 | 2013 |
| Mechanistic variants in gas-phase metal-oxide mediated activation of methane at ambient conditions J Li, S Zhou, J Zhang, M Schlangen, D Usharani, S Shaik, H Schwarz Journal of the American Chemical Society 138 (35), 11368-11377, 2016 | 97 | 2016 |
| Electronic Origins of the Variable Efficiency of Room-Temperature Methane Activation by Homo- and Heteronuclear Cluster Oxide Cations [XYO2]+ (X, Y = Al, Si … J Li, S Zhou, J Zhang, M Schlangen, T Weiske, D Usharani, S Shaik, ... Journal of the American Chemical Society 138 (25), 7973-7981, 2016 | 95 | 2016 |
| Modeling C–H abstraction reactivity of nonheme Fe (IV) O oxidants with alkanes: what role do counter ions play? D Janardanan, D Usharani, H Chen, S Shaik The Journal of Physical Chemistry Letters 2 (20), 2610-2617, 2011 | 73 | 2011 |
| Does the TauD enzyme always hydroxylate alkanes, while an analogous synthetic non-heme reagent always desaturates them? D Usharani, D Janardanan, S Shaik Journal of the American Chemical Society 133 (2), 176-179, 2011 | 71 | 2011 |
| Theory uncovers an unusual mechanism of DNA repair of a lesioned adenine by AlkB enzymes B Wang, D Usharani, C Li, S Shaik Journal of the American Chemical Society 136 (39), 13895-13901, 2014 | 68 | 2014 |
| Subtype selectivity in phosphodiesterase 4 (PDE4): a bottleneck in rational drug design P Srivani, D Usharani, ED Jemmis, GN Sastry Current pharmaceutical design 14 (36), 3854-3872, 2008 | 66 | 2008 |
| A tutorial for understanding chemical reactivity through the valence bond approach D Usharani, W Lai, C Li, H Chen, D Danovich, S Shaik Chemical Society Reviews 43 (14), 4968-4988, 2014 | 62 | 2014 |
| Trends in aromatic oxidation reactions catalyzed by cytochrome P450 enzymes: a valence bond modeling S Shaik, P Milko, P Schyman, D Usharani, H Chen Journal of Chemical Theory and Computation 7 (2), 327-339, 2011 | 55 | 2011 |
| The Origins of Dramatic Axial Ligand Effects: Closed-Shell MnVO Complexes Use Exchange-Enhanced Open-Shell States to Mediate Efficient H Abstraction Reactions D Janardanan, D Usharani, S Shaik Angew. Chem., Int. Ed 51 (18), 4421-4425, 2012 | 42 | 2012 |
| Brain chemistry: how does P450 catalyze the O-demethylation reaction of 5-methoxytryptamine to yield serotonin? P Schyman, D Usharani, Y Wang, S Shaik The Journal of Physical Chemistry B 114 (20), 7078-7089, 2010 | 39 | 2010 |
| A single-site mutation (F429H) converts the enzyme CYP 2B4 into a heme oxygenase: a QM/MM study D Usharani, C Zazza, W Lai, M Chourasia, L Waskell, S Shaik Journal of the American Chemical Society 134 (9), 4053-4056, 2012 | 38 | 2012 |
| Design, Synthesis, and DNA Binding Properties of Photoisomerizable Azobenzene− Distamycin Conjugates: An Experimental and Computational Study S Ghosh, D Usharani, A Paul, S De, ED Jemmis, S Bhattacharya Bioconjugate chemistry 19 (12), 2332-2345, 2008 | 38 | 2008 |
| Sesaminol diglucoside, a water-soluble lignan from sesame seeds induces brown fat thermogenesis in mice A Jahagirdar, D Usharani, M Srinivasan, R Rajasekharan Biochemical and biophysical research communications 507 (1-4), 155-160, 2018 | 20 | 2018 |
| Spin States in Biochemistry and Inorganic Chemistry D Usharani, B Wang, DA Sharon, S Shaik John Wiley & Sons: Chichester, UK, 2015 | 18 | 2015 |
| Intramolecular GasPhase Reactions of Synthetic Nonheme Oxoiron (IV) Ions: Proximity and SpinState Reactivity Rules R MasBallesté, AR McDonald, D Reed, D Usharani, P Schyman, P Milko, ... Chemistry–A European Journal 18 (37), 11747-11760, 2012 | 16 | 2012 |
