Ananth Group
Theoretical Chemistry

Publications

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M. S. Church, S. V. Antipov and N. Ananth, "Validating and Implementing Modified Filinov Phase Filtration in Semiclassical Dynamics", Accepted to J. Chem. Phys. (2017).    arXiv

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).    PCCP

J. R. Duke and N. Ananth, "Mean Field Ring Polymer Molecular Dynamics for Electronically Nonadiabatic Reaction Rates", Faraday Discuss., 195, 253 (2016).    FD

T. J. H. Hele and N. Ananth, "Deriving the Exact Nonadiabatic Quantum Propagator in the Mapping Variable Representation", Faraday Discuss., 195, 269 (2016).    FD

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).    ACSCS

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).    JPCL

T. Zeng, D. Danovich, S. Shaik, N. Ananth, and R. Hoffmann, "Tuning the Ground State Symmetry of Acetylenyl Radicals", ACS Cent. Sci., 1, 270-278 (2015).    ACSCS

T. Zeng, K. M. Lancaster, N. Ananth, and R. Hoffmann, "Anomalous orbital admixture in ammine complexes", J. Organomet. Chem., 792, 6-12 (2015).    SD

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).    JCP

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).