Congratulations to Eric Isaacs for being named a Frederick A. Howes Scholar, awarded to recent alumni of the U.S. Department of Energy Computational Science Graduate Fellowship, who've exhibited outstanding leadership, character, and technical achievements.
M Amsler, SS Nagavi, and C Wolverton. Prediction of superconducting iron-bismuth intermetallic compounds at high pressure. Chemical Science. 2017.
M Aykol, S Kim, VI Hegde, D Snydacker, Z Lu, S Hao, S Kirklin, D Morgan, and C Wolverton. High-throughput computational design of cathode coatings for Li-ion batteries. Nature Communications 7, 13779 (2016).
E Lee, J Blauwkamp, FC Castro, J Wu, VP Dravid, P Yan, C Wang, S Kim, C Wolverton, R Benedek, F Dogan, JS Park, JR Croy, and MM Thackeray. Exploring Lithium-Cobalt-Nickel Oxide Spinel Electrodes for ≥3.5 V Li-Ion Cells. ACS Appl. Mater. Interfaces 8, 27720–27729 (2016).
SM Clarke, JPS Walsh, M Amsler, CD Malliakas, T Yu, S Goedecker, Y WAng, C Wolverton, DE Freedman. Discovery of a Superconducting Cu–Bi Intermetallic Compound by High-Pressure Synthesis. Angew. Chem. Int. Ed. (2016)
YS Gim, Y Lee, S Kim, S Hao, MS Kang, WJ Yoo, H Kim, C Wolverton, JH Cho. Organic Dye Graphene Hybrid Structures with Spectral Color Selectivity. Adv. Func. Matls. Vol. 26, 36. 2016.
Tony and colleagues make the cover of Chemistry of Materials with new paper on High-Throughput Screening of Perovskites for Thermochemical Water Splitting
AA Emery, JE Saal, S Kirklin, VI Hegde, C Wolverton. High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications. Chem. Mater., 2016, 28 (16),pp 5621–5634.
Multiple images from the paper were chosen for the cover of the most recent issue of Chemistry of Materials. Congratulations to Tony, James, Scott, and Vinay!
Emery et al. employed high-throughput density functional theory to monitor the thermodynamic stability and oxygen vacancy formation energy of ABO3 perovskites from thousands of possible combinations of A and B atoms, with the aim to identify materials that can be synthesized and used for hydrogen production through solar thermochemical water splitting (see top image). Each line (bottom image) represents a stable compound while each dot is an element on either the A- or the B-site. Elements are clustered and colored by group of the periodic table. Interestingly, several unexplored compounds are predicted to be stable and present avenues for new materials synthesis and discovery."
L Ward, C Wolverton. Atomistic calculations and materials informatics: A review. Current Opinion in Solid State and Materials Science. 2016.
L Ward, A Agrawal, A Choudhary, C Wolverton. A general-purpose machine learning framework for predicting properties of inorganic materials. npj Computational Materials. 2016. 2, 16028.
LD Zhao, G Tan, S Hao, J He, Y Pei, H Chi, H Wang, S Gong, H Xu, VP Dravid, C Uher, GJ Snyder, C Wolverton, MG Kanatzidis. Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe. Science 351 (6269), 141-144.
Congratulations to Shiqiang and co-authors!
Q Li, H Liu, Z Yao, J Cheng, T Li, Y Li, C Wolverton, J Wu, and V P Dravid. Electrochemistry of Selenium with Sodium and Lithium: Kinetics and Reaction Mechanism. ACS Nano. 2016.
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