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In the Wolverton Research Group, our research focuses on using computational tools to help tackle today's pressing energy challenges.

Recent Announcements

  • New Paper on Discovery of a Superconducting Cu–Bi Intermetallic Compound 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)
    Posted Sep 30, 2016, 4:22 PM by Shane Patel
  • New Paper on Organic Dye/Graphene Hybrid Structures 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. 
    Posted Sep 30, 2016, 8:13 AM by Shane Patel
  • 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 ...
    Posted Sep 6, 2016, 12:29 PM by Shane Patel
  • Two new papers published on Atomistic Machine Learning 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. 
    Posted Sep 6, 2016, 12:16 PM by Shane Patel
  • New Paper on Ultrahigh ZT factor in SnSe Thermoelectrics published in Science! 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!
    Posted Sep 6, 2016, 12:12 PM by Shane Patel
  • New Paper on Lithium and Sodium Electrochemistry in Selenium 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.
    Posted Sep 1, 2016, 10:50 AM by Shane Patel
  • Jiangang and colleagues make the cover of PRL with new paper on Ultralow Thermal Conductivity in Full Heusler Semiconductors! Jiangang He, Maximilian Amsler, Yi Xia, S. Shahab Naghavi, Vinay I. Hegde, Shiqiang Hao, Stefan Goedecker, Vidvuds Ozoliņš, and Chris Wolverton Phys. Rev. Lett. 117, 046602 (2016)An image from the paper was selected for the cover of PRL! Congratulations to Jiangang, Max, Shahab, Vinay, and Shiqiang!"Scattering rates for three-phonon interactions for absorption (left) and emission (right) for the R Heusler semiconductor Ba2AuBi at 300 K. Horizontal axes are phonon frequencies; vertical axis is the scattering rate."
    Posted Jul 27, 2016, 11:55 PM by Max Amsler
  • David Successfully Defends his Thesis! Congratulations to Dr. Snydacker!
    Posted Jul 22, 2016, 2:06 PM by Shane Patel
  • New Paper on ZnSb Polymorphs for Thermoelectrics M Amsler, S Goedecker, WG Zeier, GJ Snyder, C Wolverton, and L Chaput. ZnSb Polymorphs with Improved Thermoelectric Properties. Chem. Mater., 2016, 28 (9), pp 2912–2920.
    Posted May 10, 2016, 3:25 PM by Shane Patel
  • New Paper on Fingerpints for Crystal Structure L Zhu, M Amsler, T Fuhrer, B Schaefer, S Faraji, S Rostami, S Alireza Ghasemi, A Sadeghi, M Grauzinyte, C Wolverton and S Goedecker, A fingerprint based metric for measuring similarities of crystalline structures. J. Chem. Phys. 144 (2016) 034203
    Posted May 10, 2016, 3:25 PM by Shane Patel
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