Solute–vacancy binding in aluminum von Wolverton, C.

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Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) von Saal, James E., Kirklin, Scott, Aykol, Muratahan, Meredig, Bryce, Wolverton, C.

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A hybrid computational–experimental approach for automated crystal structure solution von Meredig, Bryce, Wolverton, C.

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Lithium Transport in Amorphous Al2O3 and AlF3 for Discovery of Battery Coatings von Hao, Shiqiang, Wolverton, C

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Atomistic calculations and materials informatics: A review von Ward, Logan, Wolverton, Chris

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van der Waals Interactions in Layered Lithium Cobalt Oxides von Aykol, Muratahan, Kim, Soo, Wolverton, C

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Thermodynamic stability of Mg-based ternary long-period stacking ordered structures von Saal, James E., Wolverton, C.

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Electronic-structure methods for materials design von Marzari, Nicola, Ferretti, Andrea, Wolverton, Chris

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Developing an improved crystal graph convolutional neural network framework for accelerated materials discovery von Park, Cheol Woo, Wolverton, Chris

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High-Throughput Computational Screening of New Li-Ion Battery Anode Materials von Kirklin, Scott, Meredig, Bryce, Wolverton, Chris

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Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals von Zhao, Li-Dong, Lo, Shih-Han, Zhang, Yongsheng, Sun, Hui, Tan, Gangjian, Uher, Ctirad, Wolverton, C., Dravid, Vinayak P., Kanatzidis, Mercouri G.

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Thermodynamic Aspects of Cathode Coatings for Lithium-Ion Batteries von Aykol, Muratahan, Kirklin, Scott, Wolverton, C.

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Bonding Hierarchy Gives Rise to High Thermoelectric Performance in Layered Zintl Compound BaAu2P4 von Pal, Koushik, He, Jiangang, Wolverton, C

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High Thermoelectric Performance via Hierarchical Compositionally Alloyed Nanostructures von Zhao, Li-Dong, Hao, Shiqiang, Lo, Shih-Han, Wu, Chun-I, Zhou, Xiaoyuan, Lee, Yeseul, Li, Hao, Biswas, Kanishka, Hogan, Timothy P, Uher, Ctirad, Wolverton, C, Dravid, Vinayak P, Kanatzidis, Mercouri G

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All-scale hierarchical thermoelectrics: MgTe in PbTe facilitates valence band convergence and suppresses bipolar thermal transport for high performance von Zhao, L D, Wu, HJ, Hao, S Q, Wu, C I, Zhou, X Y, Biswas, K, He, J Q, Hogan, T P, Uher, C, Wolverton, C, Dravid, V P, Kanatzidis, M G

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Dissolving the Periodic Table in Cubic Zirconia: Data Mining to Discover Chemical Trends von Meredig, Bryce, Wolverton, C

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First Principles Simulations of the Electrochemical Lithiation and Delithiation of Faceted Crystalline Silicon von Chan, Maria K. Y, Wolverton, C, Greeley, Jeffrey P

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Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe von Zhao, Li-Dong, Tan, Gangjian, Hao, Shiqiang, He, Jiaqing, Pei, Yanling, Chi, Hang, Wang, Heng, Gong, Shengkai, Xu, Huibin, Dravid, Vinayak P., Uher, Ctirad, Snyder, G. Jeffrey, Wolverton, Chris, Kanatzidis, Mercouri G.

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Combinatorial screening for new materials in unconstrained composition space with machine learning von Meredig, B., Agrawal, A., Kirklin, S., Saal, J. E., Doak, J. W., Thompson, A., Zhang, K., Choudhary, A., Wolverton, C.

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A general-purpose machine learning framework for predicting properties of inorganic materials von Ward, Logan, Agrawal, Ankit, Choudhary, Alok, Wolverton, Christopher

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