Assistant
Professor
Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur 20816, India
Office:
Southern Lab
302
Tel:
+91 512 259 6311 (office)
Email:
nnair@iitk.ac.in
Research: Computational Quantum Chemistry
Development of ab initio molecular dynamics techniques and their applications in studying chemical reactions and molecular spectroscopy in condensed matter systems, in particular, enzymatic reactions and heterogeneous catalysis;
More on my research.
Recent Publications:
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Ravi Tripathi and Nisanth N. Nair
“
Thermodynamic and Kinetic Stabilities of Active Site Protonation States of Class C β-Lactamase"
J. Phys. Chem. B
116, 4741-4753 (2012).
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Basanta K. Rajbongshi, Nisanth N. Nair, M. Nethaji, and Gurunath Ramanathan
“
Segregation into Chiral Enantiomeric Conformations of an Achiral Molecule by Concomitant Polymorphism
Crystal Growth and Design
12, 1823-1829 (2012).
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Jarugu Narasimha Moorthy, Kalyan Senapati, Keshaba Nanda Parida, Samik Jhulki, Kunnikuruvan Sooraj, and Nisanth N. Nair.
“
Twist Does a Twist to the Reactivity: Stoichiometric and Catalytic Oxidations with Twisted Tetramethyl-IBX",
J. Org. Chem.
76, 9593-9601 (2011).
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Shahnawaz Rafiq, Basanta Kumar Rajbongshi, Nisanth N. Nair, Pratik Sen, and Gurunath Ramanathan.
“
Excited State Relaxation Dynamics of Model Green Fluorescent Protein Chromophore Analogs: Evidence for cis-trans isomerism",
J. Phys. Chem. A.
115, 13733-13742 (2011).
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Tushar K. Ghosh and Nisanth N. Nair.
“
Oxidative Addition of Water to Rhn (n=1-4) Clusters on Alumina Surfaces and Spontaneous Formation of H2"
J. Phys. Chem. C.
115, 15403-15409 (2011).
(COVER ARTICLE).
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Nisanth N. Nair.
“
Ligand Exchanges and Hydroxypalladation Reactions of the Wacker Process in Aqueous Solution at High Cl- Concentration",
J. Phys. Chem. B.
115, 2312-2321 (2011).
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V. Chandrasekhar, B. Mahanti, P. Bandipalli, K. Bhanuprakash, Nisanth N. Nair.
“
Cyclometalated Ir(III) complexes containing N-aryl picolinamide ancillary ligands"
J. Organometallic Chem.
696, 2711-2719 (2011).
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E. Schreiner, Nisanth N. Nair, C. Wittekindt, D. Marx.
“
Peptide Synthesis in Aqueous Environments: The Role of Extreme Conditions and Pyrite Mineral Surfaces on Formation and Hydrolysis of Peptides";
J. Am. Chem. Soc.
133, 8216-8226 (2011).
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R. Pollet, Nisanth N. Nair, D. Marx.
“
The water exchange of ProHance MRI contrast agent: Isomer-dependent free energy landscapes and mechanisms"
Inorg. Chem.
50, 4791-4797 (2011).
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Harald Forbert, Marco Masia, Anna Kaczmarek-Kedziera, Nisanth N. Nair, and Dominik Marx.
“
Aggregation-Induced Chemical Reactions: Acid Dissociation in Growing Water Clusters"
J. Am. Chem. Soc.
133, 4062-4072 (2011).
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Janos Kiss, Johannes Frenzel, Nisanth N. Nair, Bernd Meyer, and Dominik Marx.
“
Methanol synthesis on ZnO(000). III. Free energy landscapes, reaction pathways, and mechanistic insights"
J. Chem. Phys.
134, 064710 (2011).
