First principles materials computations and materials informatics aimed at: Rational materials design Functional & designer polymeric materials Catalysis using complex oxides Point defects and interfaces involving metal oxides Band gap engineering through strain Polarization and ferroelectric phenomena in nanowires

I. M. Mosa, S. Biswas, A. M. El-Sawy, V. Botu, C. Guild, W. Song, R. Ramprasad?, J. F. Rusling, S. L. Suib? “Tunable mesoporous manganese oxide for high performance oxygen reduction and evolution reactions”, ?J. Mater. Chem. A, ?4, 620 (2016?).? BOOK CHAPTER: V. Botu, A. B. Mhadeshwar, S. L. Suib, R. Ramprasad “Optimal Dopant Selection for Water Splitting with Cerium Oxides: Mining and Screening First Principles Data”, (Eds. T. Lookman, F.J. Alexander and K. Rajan), Springer Ser. Materials, Vol. 225 (2016). V. Botu, R. Ramprasad “Learning scheme to predict atomic forces and accelerate materials simulations”, Phys. Rev. B. 92, 094306 (2015). L. H. Chen, T. D. Huan, C. C. Wang, R. Ramprasad “ Unraveling the luminescence signatures of chemical defects in polyethylene ”, J. Chem. Phys. 143, 124907 (2015). L. H. Chen, T. D. Huan, Q. Y. Cardona, R. Ramprasad “Charge injection barriers at metal/polyethylene interfaces ”, J. Mater. Sci. , 51, 506 (2015). S. Saha, S. Rajasekaran, R. Ramprasad “Novel Randomized Feature Selection Algorithms”, International Journal of Foundations of Computer Science 26, 03, 321 (2015). R. Ma, V. Sharma, A. F. Baldwin, M. Tefferi, I. Offenbach, M. Cakmak, R. Weiss, Y. Cao, R. Ramprasad, G A. Sotzing “Rational design and synthesis of polythioureas as capacitor dielectrics”, J. Mater. Chem. A. 3, 14845 (2015). V. Sharma, A. McDannald, M. Staruch, R. Ramprasad, M. Jain “Dopant-mediated structural and magnetic properties of TbMnO3”, Appl. Phys. Lett. 107, 012901 (2015). T. D. Huan, A. Mannodi-Kanakkithodi, R. Ramprasad “Accelerated materials property predictions and design using motif-based fingerprints”, Phys. Rev. B 92, 014106 (2015). S. K. Yadav, V. Sharma, R. Ramprasad “Controlling electronic structure through epitaxial strain in ZnSe/ZnTe nano-heterostructures ”, J. Appl. Phys. 118, 015701 (2015).