High Proton Conductivity by a Metal–Organic Framework Incorporating Zn8 O 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
280 2012 Charge Localization Dynamics Induced by Oxygen Vacancies on the PM Kowalski, MF Camellone, NN Nair, B Meyer, D Marx
Physical review letters 105 (14), 146405, 2010
238 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‐Al2 O3 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
118 2013 Twist Does a Twist to the Reactivity: Stoichiometric and Catalytic Oxidations with Twisted Tetramethyl-IBXJN Moorthy, K Senapati, KN Parida, S Jhulki, K Sooraj, NN Nair
The Journal of Organic Chemistry 76 (23), 9593-9601, 2011
92 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
91 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
73 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
73 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
72 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
70 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
62 2005 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
60 2016 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 Exploring high dimensional free energy landscapes: Temperature accelerated sliced sampling S Awasthi, NN Nair
The Journal of Chemical Physics 146 (9), 2017
55 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
53 2013 Mechanism of meropenem hydrolysis by New Delhi metallo β-lactamase R Tripathi, NN Nair
Acs Catalysis 5 (4), 2577-2586, 2015
52 2015 Mechanistic Insights into the Brønsted Acid-Catalyzed Dehydration of β-d -Glucose to 5-Hydroxymethylfurfural under Ambient and Subcritical Conditions S Kunnikuruvan, NN Nair
ACS Catalysis 9 (8), 7250-7263, 2019
47 2019 Methanol synthesis on ZnO(000 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