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  1. A. Habib, H. Vijayamohanan, C. K. Ullal and R. Sundararaman, “Coupled Electromagnetic and Reaction Kinetics Simulation of Super-Resolution Interference Lithography”, J. Phys. Chem. B 124, 7717 (2020)

  2. G. Tagliabue, J. S. DuChene, M. Abdellah, A. Habib, D. J. Gosztola, Y. Hattori, W.-H. Cheng, K. Zheng, S. E. Canton, R. Sundararaman, J. Sa and H. A. Atwater, “Ultrafast hot-hole injection modifies hot-electron dynamics in Au/p-GaN heterostructures”, Nature Mater. , published online (2020) (Preprint: arXiv:1810.04238)

  3. R. Sundararaman, T. Christensen, Y. Ping, N. Rivera, J. D. Joannopoulos, M. Soljacic and P. Narang, “Plasmonics in argentene”, Phys. Rev. Mater. 4, 074011 (2020) (Preprint: arXiv:1806.02672)

  4. J. Xu, A. Habib, S. Kumar, F. Wu, R. Sundararaman and Y. Ping, “Spin-phonon relaxation from a universal ab initio density-matrix approach”, Nature Commun. 11, 2780 (2020) (Preprint: arXiv:1910.14198)

  5. K. Schwarz and R. Sundararaman, “The electrochemical interface in first-principles calculations”, Surf. Sci. Rep. 75, 100492 (2020)

  6. L. S. Schadler, L. C. Brinson, W. Chen, R. Sundararaman, P. Gupta, P. Prabhune, A. Iyer, Y. Wang and A. Shandilya, “A perspective on the data-driven design of polymer nanodielectrics”, J. Phys. D: Appl. Phys. 53, 333001 (2020)

  7. G. Tagliabue, J. S. DuChene, A. Habib, R. Sundararaman and H. A. Atwater, “Hot Hole versus Hot Electron Transport at Copper/GaN Heterojunction Interfaces”, ACS Nano 14, 5788 (2020)

  8. Y. Hu, F. Florio, Z. Chen, W. A. Phelan, M. A. Siegler, Z. Zhou, Y. Guo, R. Hawks, J. Jiang, J. Feng, L. Zhang, B. Wang, Y. Wang, D. Gall, E. F. Palermo, Z. Lu, X. Sun, T.-M. Lu, H. Zhou, Y. Ren, E. Wertz, R. Sundararaman and J. Shi, “A chiral switchable photovoltaic ferroelectric 1D perovskite”, Sci. Adv. 6, eaay4213 (2020)

  9. D. Wang and R. Sundararaman, “Layer dependence of defect charge transition levels in two-dimensional materials”, Phys. Rev. B 101, 054103 (2020)

  10. A. Shandilya, L. S. Schadler and R. Sundararaman, “First-principles identification of localized trap states in polymer nanocomposite interfaces”, J. Mater. Research 35, 931 (2020)

  11. 2019

  12. A. A. Karanastasis, G. S. Kenath, R. Sundararaman and C. K. Ullal, “Quantification of functional crosslinker reaction kinetics via super-resolution microscopy of swollen microgels”, Soft Matter 15, 9336 (2019)

  13. D. Wang and R. Sundararaman, “Substrate effects on charged defects in two-dimensional materials”, Phys. Rev. Mater. 3, 083803 (2019) (Preprint: arXiv:1908.05208)

  14. S. Kassavetis, B. D. Ozsdolay, N. Kalfagiannis, A. Habib, J.-H. Tortai, S. Kerdsongpanya, R. Sundararaman, M. Stchakovsky, D. V. Bellas, D. Gall and P. Patsalas, “Near-Zero Negative Real Permittivity in Far Ultraviolet: Extending Plasmonics and Photonics with B1-MoNx”, J. Phys. Chem. C 123, 21120 (2019)

  15. A. S. Jermyn, G. Tagliabue, H. A. Atwater, W. A. Goddard III, P. Narang and R. Sundararaman, “Transport of hot carriers in plasmonic nanostructures”, Phys. Rev. Mater. 3, 075201 (2019) (Preprint: arXiv:1707.07060)

  16. M. Chandra, G. Kataria, D. Sahdev and R. Sundararaman, “Hydrodynamic and ballistic AC transport in two-dimensional Fermi liquids”, Phys. Rev. B 99, 165409 (2019) (Preprint: arXiv:1803.10037)

  17. M.-N. Su, C. Ciccarino, S. Kumar, P. Dongare, S. A. H. Jebeli, D. Renard, Y. Zhang, B. Ostovar, W.-S. Chang, P. Nordlander, N. J. Halas, R. Sundararaman, P. Narang, and S. Link, “Ultrafast Electron Dynamics in Single Aluminum Nanostructures”, Nano Lett. 19, 3091 (2019)

  18. C. K. Ullal, J. Shi and R. Sundararaman, “Electron mobility in graphene without invoking the Dirac equation”, Am. J. Phys. 87, 291 (2019) (Preprint: arXiv:1806.10027)

  19. M. E. Trusheim, N. H. Wan, K. C. Chen, C. J. Ciccarino, J. Flick, R. Sundararaman, G. Malladi, E. Bersin, M. Walsh, B. Lienhard, H. Bakhru, P. Narang, and D. Englund, “Lead-related quantum emitters in diamond”, Phys. Rev. B 99, 075430 (2019)

  20. 2018

  21. J. Coulter, R. Sundararaman and P. Narang, “Microscopic origins of hydrodynamic transport in the type-II Weyl semimetal WP2”, Phys. Rev. B 98, 115130 (2018)

  22. G. Tagliabue, A. S. Jermyn, R. Sundararaman, A. J. Welch, J. S. DuChene, R. Pala, A. R. Davoyan, P. Narang and H. A. Atwater, “Quantifying the role of surface plasmon excitation and hot carrier transport in plasmonic devices”, Nature Commun. 9, 3394 (2018)

  23. C. J. Ciccarino, T. Christensen, R. Sundararaman and P. Narang, “Dynamics and Spin-Valley Locking Effects in Monolayer Transition Metal Dichalcogenides”, Nano Lett. 18, 5709 (2018)

  24. M. C. Figueiredo, D. Hiltrop, R. Sundararaman, K. A. Schwarz and M. T. M. Koper, “Absence of diffuse double layer effect on the vibrational properties and oxidation of chemisorbed carbon monoxide on a Pt(111) electrode”, Electrochim. Acta 281, 127 (2018)

  25. A. Habib, F. Florio and R. Sundararaman, “Hot carrier dynamics in plasmonic transition metal nitrides”, J. Opt. 20, 064001 (2018) (Preprint: arXiv:1802.00727)

  26. T. Zhou, P. Zheng, S. C. Pandey, R. Sundararaman and D. Gall, “The electrical resistivity of rough thin films: A model based on electron reflection at discrete step edges”, J. Appl. Phys. 123, 155107 (2018)

  27. R. Sundararaman, K. Letchworth Weaver and K. A. Schwarz, “Improving Accuracy of Electrochemical Capacitance and Solvation Energetics in First-Principles Calculations”, J. Chem. Phys. 148, 144105 (2018) (Preprint: arXiv:1801.07705)

  28. F. Florio, G. Sinha and R. Sundararaman, “Designing High-Accuracy Permanent Magnets for Low-Power Magnetic Resonance Imaging”, IEEE Trans. Magn. 54, 1 (2018)

  29. 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 5, 384 (2018) (Preprint: arXiv:1707.06717)

  30. 2017

  31. 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)

  32. 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)

  33. 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)

  34. 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)

  35. 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)

  36. 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)

  37. 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)

  38. 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)

  39. 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)

  40. 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)

  41. 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)

  42. 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)

  43. 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)

  44. 2016

  45. 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)

  46. 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)

  47. 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)

  48. 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)

  49. 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)

  50. 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)

  51. 2015

  52. Y. Ping, R. Sundararaman and W.A. Goddard III, “Solvation effects on the band edge positions of photocatalysts from first principles”, Phys. Chem. Chem. Phys., 17 30499 (2015)

  53. K.A. Schwarz, R. Sundararaman, T.P. Moffat and T. Allison, “Formic acid oxidation on platinum: a simple mechanistic study”, Phys. Chem. Chem. Phys., 17 20805 (2015)

  54. K.A. Schwarz, R. Sundararaman and T.A. Arias, “Computationally efficient dielectric calculations of molecular crystals”, J. Chem. Phys. 142, 214101 (2015)

  55. R. Sundararaman and W.A. Goddard III, “The charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model”, J. Chem. Phys. 142, 064107 (2015) (Preprint: arXiv:1410.2922)

  56. R. Sundararaman, K.A. Schwarz, K. Letchworth-Weaver and T.A. Arias, “Spicing up continuum solvation models with SaLSA: The spherically-averaged liquid susceptibility ansatz”, J. Chem. Phys. 142, 054102 (2015) (Preprint: arXiv:1410.2273)

  57. 2014

  58. 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)

  59. 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)

  60. 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)

  61. 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)

  62. 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)

  63. 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)

  64. 2013

  65. 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)

  66. 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)

  67. 2012

  68. R. Sundararaman, K. Letchworth-Weaver and T.A. Arias, “A computationally efficacious free-energy functional for studies of inhomogeneous liquid water”, J. Chem. Phys. 137, 044107 (2012) (Preprint: arXiv:1112.1442)

  69. K.A. Schwarz, R. Sundararaman, K. Letchworth-Weaver, T.A. Arias and R.G. Hennig, “Framework for solvation in quantum Monte Carlo”, Phys. Rev. B 85, 201102(R) (2012) (Preprint: arXiv:1204.6330)

  70. M. Kim, R. Sundararaman, S. Tiwari and J.-W. Lee, “Charge Trapping Devices Using a Bilayer Oxide Structure”, J. Nanosci. and Nanotech. 12, 423 (2012)

  71. Till 2011

  72. J.M. Rubin, R. Sundararaman, M. Kim and S. Tiwari, “A Low-voltage Torsion Nanorelay”, IEEE Electron Device Letters 32, 414 (2011)

  73. R. Sundararaman and S. Tiwari, “A universal semiempirical model for the Fowler-Nordheim programming of charge trapping devices”, Appl. Phys. Lett. 96, 023502 (2010)

  74. G. Sinha, R. Sundararaman, and G. Singh, “Design Concepts of Optimized MRI Magnet”, IEEE Trans. Magn., 44, 2351 (2008)