| High Proton Conductivity by a Metal–Organic Framework Incorporating Zn8O Clusters with Aligned Imidazolium Groups Decorating the Channels S Sen, NN Nair, T Yamada, H Kitagawa, PK Bharadwaj Journal of the American Chemical Society 134 (47), 19432-19437, 2012 | 269 | 2012 |
| Charge localization dynamics induced by oxygen vacancies on the TiO 2 (110) surface PM Kowalski, MF Camellone, NN Nair, B Meyer, D Marx Physical review letters 105 (14), 146405, 2010 | 232 | 2010 |
| Glycine at the Pyrite− Water interface: the role of surface defects NN Nair, E Schreiner, D Marx Journal of the American Chemical Society 128 (42), 13815-13826, 2006 | 121 | 2006 |
| Rh1/γ‐Al2O3 Single‐Atom Catalysis of O2 Activation and CO Oxidation: Mechanism, Effects of Hydration, Oxidation State, and Cluster Size TK Ghosh, NN Nair ChemCatChem 5 (7), 1811-1821, 2013 | 113 | 2013 |
| Twist Does a Twist to the Reactivity: Stoichiometric and Catalytic Oxidations with Twisted Tetramethyl-IBX JN Moorthy, K Senapati, KN Parida, S Jhulki, K Sooraj, NN Nair The Journal of Organic Chemistry 76 (23), 9593-9601, 2011 | 90 | 2011 |
| Soft-sphere continuum solvation in electronic-structure calculations G Fisicaro, L Genovese, O Andreussi, S Mandal, NN Nair, N Marzari, ... Journal of chemical theory and computation 13 (8), 3829-3845, 2017 | 89 | 2017 |
| Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process A Stirling, NN Nair, A Lledós, G Ujaque Chemical Society Reviews 43 (14), 4940-4952, 2014 | 67 | 2014 |
| Aggregation-induced chemical reactions: Acid dissociation in growing water clusters H Forbert, M Masia, A Kaczmarek-Kedziera, NN Nair, D Marx Journal of the American Chemical Society 133 (11), 4062-4072, 2011 | 67 | 2011 |
| Excited State Relaxation Dynamics of Model Green Fluorescent Protein Chromophore Analogs: Evidence for Cis–Trans Isomerism SR Rather, BK Rajbongshi, NN Nair, P Sen, G Ramanathan The Journal of Physical Chemistry A 115 (47), 13733-13742, 2011 | 66 | 2011 |
| Peptide synthesis in aqueous environments: the role of extreme conditions and pyrite mineral surfaces on formation and hydrolysis of peptides E Schreiner, NN Nair, C Wittekindt, D Marx Journal of the American Chemical Society 133 (21), 8216-8226, 2011 | 66 | 2011 |
| Influence of extreme thermodynamic conditions and pyrite surfaces on peptide synthesis in aqueous media E Schreiner, NN Nair, D Marx Journal of the American Chemical Society 130 (9), 2768-2770, 2008 | 64 | 2008 |
| Molecular dynamics investigation of oxygen vacancy diffusion in rutile K Jug, NN Nair, T Bredow Physical Chemistry Chemical Physics 7 (13), 2616-2621, 2005 | 61 | 2005 |
| Peptide synthesis in aqueous environments: The role of extreme conditions on amino acid activation NN Nair, E Schreiner, D Marx Journal of the American Chemical Society 130 (43), 14148-14160, 2008 | 59 | 2008 |
| Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics S Awasthi, V Kapil, NN Nair Journal of Computational Chemistry 37 (16), 1413-1424, 2016 | 53 | 2016 |
| Exploring high dimensional free energy landscapes: Temperature accelerated sliced sampling S Awasthi, NN Nair The Journal of Chemical Physics 146 (9), 2017 | 52 | 2017 |
| Mechanism of acyl–enzyme complex formation from the Henry–Michaelis complex of class C β-lactamases with β-lactam antibiotics R Tripathi, NN Nair Journal of the American Chemical Society 135 (39), 14679-14690, 2013 | 52 | 2013 |
| Mechanism of meropenem hydrolysis by New Delhi metallo β-lactamase R Tripathi, NN Nair Acs Catalysis 5 (4), 2577-2586, 2015 | 48 | 2015 |
| Methanol synthesis on ZnO(0001¯). III. Free energy landscapes, reaction pathways, and mechanistic insights J Kiss, J Frenzel, NN Nair, B Meyer, D Marx The Journal of chemical physics 134 (6), 2011 | 46 | 2011 |
| Molecular dynamics investigation of water adsorption on rutile surfaces K Jug, NN Nair, T Bredow Surface science 590 (1), 9-20, 2005 | 45 | 2005 |
| Hydrolysis of cephalexin and meropenem by New Delhi metallo-β-lactamase: the substrate protonation mechanism is drug dependent CK Das, NN Nair Physical Chemistry Chemical Physics 19 (20), 13111-13121, 2017 | 42 | 2017 |
