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.
Key areas of research activity include:
- exciton generation, transport and dissociation in organic photovoltaics
- multi-electron chemistry in mixed-valence transition metal complexes
- vibrational energy transfer at metal surfaces
- M. S. Church, T. J. H. Hele, G. S. Ezra, and N. Ananth. "Nonadiabatic semiclassical dynamics in the mixed quantum-classical initial value representation", J. Chem. Phys., 148, 102326 (2018).
- S. Pierre, J. R. Duke, T.J.H. Hele, and N. Ananth. "A Mapping Variable Ring Polymer Molecular Dynamics study of Condensed Phase Proton-Coupled Electron Transfer", J. Chem. Phys., 147, 234103 (2017).
- M. S. Church, S. V. Antipov and N. Ananth, "Validating and Implementing Modified Filinov Phase Filtration in Semiclassical Dynamics", J. Chem. Phys. 146, 234104 (2017).
- R. L. Kenion and N. Ananth, "Direct Simulation of Electron Transfer in the Cobalt Hexammine(II/III) Self-Exchange Reaction", Phys. Chem. Chem. Phys. 18, 26117 (2016)
- E. G. Fuemmeler, S. N. Sanders, A. B. Pun, E. Kumarasamy, T. Zeng, K. Miyata, M. L. Steigerwald, X.-Y. Zhu, M. Y. Sfeir, L. M. Campos, and N. Ananth, "A Direct Mechanism of Ultrafast Intramolecular Singlet Fission in Pentacene Dimers", ACS Cent. Sci. 2, 316-324 (2016)
- J. R. Duke and N. Ananth, "Simulating Excited State Dynamics in Systems with Multiple Avoided Crossings Using Mapping Variable Ring Polymer Molecular Dynamics", J. Phys. Chem. Lett., 6, 4219-4223 (2015).
- S. V. Antipov, Z. Ye, and N. Ananth, "Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach", J. Chem. Phys. 142, 184102 (2015).
- 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 (2014).
- N. Ananth, "Mapping variable ring polymer molecular dynamics: A path-integral based method for nonadiabatic processes", J. Chem. Phys. 139, 124102 (2013)