PDF California Institute of Technology Ph.D. in Chemistry, University of California, Berkeley M.Sc. in Chemistry, Indian Institute of Technology Madras

Inorganic/Materials Chemistry/Physical Chemistry/Theoretical

The Ananth group seeks to understand the molecular origin of chemical selectivity in natural and synthetic systems using theoretical simulation techniques derived from the principles of quantum and classical mechanics. Theoretical simulations offer an exciting window into chemical reaction dynamics at an atomistic level. Our lab develops and uses techniques based on semiclassical theory and the path integral formulation of quantum theory to investigate quantum mechanical processes in complex chemical systems. Specifically, we focus on characterizing photochemical and thermal charge and energy transfer pathways in the condensed phase, and we use the resulting mechanistic insights to generate design principles for novel materials.

Recent 2014 2013 2012 2011 2010 2007 T. Zeng, N. Ananth, and R. Hoffmann, "Seeking small molecules for singlet fission: a heteroatom substitution strategy", J. Am. Chem. Soc., 136, 12638-12647, (2014). JACS

T. Zeng, R. Hoffmann, and N. Ananth, "The low-lying electronic states of pentacene and their roles in singlet fission", J. Am. Chem. Soc., 136, 5755-5764, (2014). JACS

N. Ananth, "Mapping variable ring polymer molecular dynamics: A path-integral based method for nonadiabatic processes", J. Chem. Phys., 139, 124102 (2013). arXiv

N. Ananth and T. F. Miller, III, "Flux-correlation approach to characterizing reaction pathways in quantum systems: A study of condensed-phase proton-coupled electron transfer", Mol. Phys. (William H. Miller Festschrift), 110, 1009 (2012). arXiv

A. Menzeleev, N. Ananth and T. F. Miller, III, "Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods", J. Chem. Phys., 135, 074106 (2011). arXiv

N. Ananth and T. F. Miller, III, "Exact quantum statistics for electronically nonadiabatic systems using continuous path variables", J. Chem. Phys., 133, 234103 (2010). arXiv

J. D. Goodpaster, N. Ananth, F. R. Manby, and T. F. Miller, III, "Exact non-additive kinetic potential for embedded density functional theory", J. Chem. Phys. 133, 084103 (2010).

N. Ananth, C. Venkataraman and W. H. Miller, "Semiclassical description of electronically nonadiabatic dynamics via the initial value representation", J. Chem. Phys. 127, 084114 (2007).