<p>Research Summary:</p><p>Computational materials related to heat transfer and mass transport. Currently focusing on understanding atomic level mechanisms of superlubricity by carbon based materials and 2D materials by simulation and theory.</p><p>Selected Recent Publications:</p><p>• “Enhanced photocatalytic activity induced by surface structural changes in strontium titanate electrodes: An operando study,” M. Plaza†, X. Huang†, J. Y. P. Ko, J. D. Brock, M. Shen, B. H. Simpson, J. Rodríguez-López†, N. Ritzert, H. D. Abruna, K. Letchworth-Weaver†, D. Gunceler, T. A. Arias, D. Schlom, Nature Materials. Under Review (2015) Preprint: arXiv:1508.01220 † Equally Contributing Author</p><p>• “A recipe for free energy functionals of polarizable molecular fluids,” R. Sundararaman, K. Letchworth-Weaver, and T.A. Arias, Journal of Chemical Physics. 140, 144504 (2014) Preprint: arXiv:1402.3237 </p><p>• “Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways,” K. Mathew, R. Sundararaman, K. Letchworth-Weaver, T.A. Arias, and R.G. Hennig, Journal of Chemical Physics. 140, 084106 (2014) Preprint: arXiv:1310.4242 </p><p>• “The importance of nonlinear fluid response in joint density-functional theory studies of battery systems,” D. Gunceler, K. Letchworth-Weaver, R. Sundararaman, K. A. Schwarz and T. A. Arias, Modelling Simul. Mater. Sci. Eng. 21, 074005 (2013) Preprint: arXiv:1301.6189 </p><p>• “Joint Density-Functional Theory of the Electrode-Electrolyte Interface: Application to Fixed Electrode Potentials, Interfacial Capacitances, and Potentials of Zero Charge,” K. Letchworth- Weaver and T.A. Arias, Phys. Rev. B 86, 075140 (2012) Preprint: arXiv:1205.0526 </p>