Research Summary:

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.

Selected Recent Publications:

• “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

• “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

• “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

• “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

• “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