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  • F. Wu, A. Galatas, R. Sundararaman, D. Rocca and Y. Ping, “First-principles engineering of charged defects for two-dimensional quantum technologies”, Phys. Rev. Mater. 1, 071001(R) (2017) (Preprint: arXiv:1710.00257)

  • O. Lozan, R. Sundararaman, B. Ea-Kim, J.-M. Rampnoux, P. Narang, S. Dilhaire and P. Lalanne, “Increased rise time of electron temperature during adiabatic plasmon focusing”, Nature Commun. 8, 1656 (2017)

  • R. Sundararaman, K. Letchworth-Weaver, K. A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, “JDFTx: software for joint density-functional theory”, SoftwareX 6, 278 (2017) (Preprint: arXiv:1708.03621)

  • B. de Nijs, F. Benz, S. J. Barrow, D. O. Sigle, R. Chikkaraddy, A. Palma, C. Carnegie, M. Kamp, R. Sundararaman, P. Narang, O. A. Scherman and J. J. Baumberg, “Plasmonic tunnel junctions for single-molecule redox chemistry”, Nature Commun. 8, 998 (2017)

  • R. Sundararaman, M. C. Figueiredo, M. T. M. Koper and K. A. Schwarz, “Electrochemical Capacitance of CO-terminated Pt(111) is Dominated by CO-Solvent Gap”, J. Phys. Chem. Lett. 8, 5344 (2017) (Preprint: arXiv:1709.09210)

  • G. T. Papadakis, P. Narang, R. Sundararaman, N. Rivera, H. Buljan, N. Engheta and M. Soljacic, “Ultra-light Å-scale Optimal Optical Reflectors”, ACS Photonics, accepted (2017) (Preprint: arXiv:1707.06717)

  • L. Blumenthal, J. M. Kahk, R. Sundararaman, P. Tangney and J. Lischner, “Energy level alignment at semiconductor-water interfaces from atomistic and continuum solvation models”, RSC Advances 7, 43660 (2017)

  • S. Choudhury, Z. Tu, S. Stalin, D. Vu, K. Fawole, D. Gunceler, R. Sundararaman and L. Archer, “Electroless Formation of Hybrid Lithium Anodes for Fast Interfacial Ion Transport”, Angew. Chem. Int. Ed. 56, 13070 (2017)

  • E. Cortes, W. Xie, J. Cambiasso, A. Jermyn, R. Sundararaman, P. Narang, S. Schlucker and S. A. Maier, “Plasmonic hot electron transport drives nano-localized chemistry”, Nature Commun. 8, 14880 (2017) (Preprint: arXiv:1607.05657)

  • P. Narang, L. Zhao, S. Claybrook and R. Sundararaman, “Effects of Interlayer Coupling on Hot Carrier Dynamics in Graphene-Derived van der Waals Heterostructures”, Adv. Opt. Mater. 5, 1600914 (2017) (Preprint: arXiv:1612.08196)

  • R. Sundararaman, W. A. Goddard III and T. A. Arias, “Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry”, J. Chem. Phys. 146, 114104 (2017) (Preprint: arXiv:1701.04490)

  • R. Sundararaman and Y. Ping, “First-principles electrostatic potentials for reliable alignment at interfaces and defects”, J. Chem. Phys. 146, 104109 (2017) (Preprint: arXiv:1612.01671)

  • R. Sundararaman and K. Schwarz, “Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement”, J. Chem. Phys. 146, 084111 (2017) (Preprint: arXiv:1612.00931)

  • A. Brown, R. Sundararaman, P. Narang, A. M. Schwartzberg, W.A. Goddard III and H.A. Atwater, “Experimental and Ab initio Ultrafast Carrier Dynamics in Plasmonic Nanoparticles”, Phys. Rev. Lett. 118, 087401 (2017) (Preprint: arXiv:1608.03309)


  • A. Brown, R. Sundararaman, P. Narang, W.A. Goddard III and H.A. Atwater, “Ab initio phonon coupling and optical response of hot electrons in plasmonic metals”, Phys. Rev. B 91, 075120 (2016) (Preprint: arXiv:1602.00625)

  • P. Narang, R. Sundararaman, A. Jermyn, W.A. Goddard III and H.A. Atwater, “Cubic Nonlinearity Driven Up-Conversion in High-Field Plasmonic Hot Carrier Systems”, J. Phys. Chem. C 120, 21056 (2016)

  • K. Schwarz, B. Xu, Y. Yan and R. Sundararaman, “Partial oxidation of step-bound water leads to anomalous pH effects on metal electrode step-edges”, Phys. Chem. Chem. Phys. 18, 16216 (2016)

  • P. Narang, R. Sundararaman and H.A. Atwater, “Plasmonic hot carrier dynamics in solid-state and chemical systems for energy conversion”, Nanophotonics 5, 96 (2016)

  • H. Xiao, T. Cheng, W.A. Goddard III and R. Sundararaman, “Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)”, J. Am. Chem. Soc. 138, 483 (2016)

  • A. Brown, R. Sundararaman, P. Narang, W.A. Goddard III and H.A. Atwater, “Non-Radiative Plasmon Decay and Hot Carrier Dynamics: Effects of Phonons, Surfaces and Geometry”, ACS Nano, 10, 957 (2016)



  • R. Sundararaman, P. Narang, A. Jermyn, W.A. Goddard III and H.A. Atwater, “Theoretical predictions for hot-carrier generation from surface plasmon decay”, Nature Commun. 5, 5788 (2014)

  • R. Sundararaman, D. Gunceler and T.A. Arias, “Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models”, J. Chem. Phys. 141, 134105 (2014) (Preprint: arXiv:1407.4011)

  • R. Sundararaman, K. Letchworth-Weaver and T.A. Arias, “A recipe for free-energy functionals of polarizable molecular fluids”, J. Chem. Phys. 140, 144504 (2014) (Preprint: arXiv:1402.3237)

  • M.E. Holtz, Y. Yu, D. Gunceler, J. Gao, R. Sundararaman, K.A Schwarz, T.A. Arias, H.D. Abruna and D.A. Muller, “Nanoscale Imaging of Lithium Ion Distribution During In Situ Operation of Battery Electrode and Electrolyte”, Nano Lett. 14, 1453 (2014) (Preprint: arXiv:1311.6490)

  • K. Matthew, R. Sundararaman, K. Letchworth-Weaver, T.A. Arias and R. Hennig, “Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways”, J. Chem. Phys. 140, 084106 (2014)

  • R. Sundararaman and T.A. Arias, “Efficient classical density-functional theories of rigid-molecular fluids and a simplified free energy functional for liquid water”, Comp. Phys. Comm. 185, 818 (2014) (Preprint: arXiv:1302.0026)


  • R. Sundararaman and T.A. Arias, “Ideal regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: towards chemical accuracy in non-trivial systems”, Phys. Rev. B 87, 165122 (2013) (Preprint: arXiv:1302.6204)

  • D. Gunceler, K. Letchworth-Weaver, R. Sundararaman, K.A. Schwarz and T.A. Arias, “The importance of nonlinear fluid response in joint density-functional theory studies of battery systems”, Mod. Sim. Mat. Sci. Eng. 21, 074005 (2013) (Preprint: arXiv:1301.6189)


Till 2011