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Data set of DFT calculations on 61k molecules where 5k has GW data: Atomic structures and orbital energies of 61,489 crystal-forming organic molecules, A. Stuke, C. Kunkel, D. Golze, M. Todorovi, J. T. Margraf, K. Reuter, P. Rinke, and H. Oberhofer, Scientific Data 7, 58 (2020).

Interesting paper on oxyflourides as battery materials: Ultrahigh power and energy density in partially ordered lithium-ion cathode materials, H. Ji, J. Wu, Z. Cai, J. Liu, D.-H. Kwon, H. Kim, A. Urban, J. K. Papp, E. Foley, Y. Tian, M. Balasubramanian, H. Kim, R. J. Clment, B. D. McCloskey, W. Yang, and G. Ceder, Nature Energy 5, 213 (2020).

Interesting arXiv paper on new thermoelectrics: High Thermoelectric Performance and Defect Energetics of Multi-pocketed Full-Heusler Compounds, J. Park, Y. Xia, A. Ganose, A. Jain, and V. Ozolins, ArXiv:2003.05506 [Cond-Mat] (2020).

Recorded presentation of van de Walle on defects and impurities in gallium oxide: First-principles studies of defects, doping, and diffusion in gallium oxide (Conference Presentation), C. G. V. de Walle, in Oxide-Based Materials and Devices XI (International Society for Optics and Photonics, 2020), p. 1128102.

Software for carrier capture coefficients for point defects from DFT calculations: CarrierCapture.jl: Anharmonic Carrier Capture, S. Kim, S. N. Hood, P. van Gerwen, L. D. Whalley, and A. Walsh, Journal of Open Source Software 5, 2102 (2020).

Interesting further progress on general treatment of vdW: Density Functional Model for van der Waals Interactions: Unifying Many-Body Atomic Approaches with Nonlocal Functionals, J. Hermann and A. Tkatchenko, Phys. Rev. Lett. 124, 146401 (2020).

Interesting paper on thermoelectrics: The importance of the Mg–Mg interaction in Mg₃Sb₂–Mg₃Bi₂ shown through cation site alloying, M. Wood, K. Imasato, S. Anand, J. Yang, and G. J. Snyder, (2020).

The CO puzzle is an interesting shortcoming for many functionals: Rethinking CO adsorption on transition-metal surfaces: Effect of density-driven self-interaction errors, A. Patra, H. Peng, J. Sun, and J. P. Perdew, Phys. Rev. B 100, 035442 (2019).

Unified Assessment of the Effects of Van der Waals Interactions on the Structural and Electronic Properties of Some Layered Organic Solids κ-(BEDT-TTF)2X, P. Lazi, O. Milat, B. Gumhalter, and S. Tomi, Crystals 9, 348 (2019).

Fast optical absorption spectra calculations for periodic solid state systems, F. Henneke, L. Lin, C. Vorwerk, C. Draxl, R. Klein, and C. Yang, ArXiv:1907.02827 [Physics] (2019).

Semi-supervised machine-learning classification of materials synthesis procedures, H. Huo, Z. Rong, O. Kononova, W. Sun, T. Botari, T. He, V. Tshitoyan, and G. Ceder, Npj Computational Materials 5, 1 (2019).

High-throughput computation and evaluation of raman spectra, Q. Liang, S. Dwaraknath, and K. A. Persson, Scientific Data 6, 1 (2019).

Nice review of GW: The GW Compendium, D. Golze, M. Dvorak, and P. Rinke, (2019).

Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases, Y. Yang, K. U. Lao, D. M. Wilkins, A. Grisafi, M. Ceriotti, and R. A. DiStasio, Scientific Data 6, 1 (2019).

Semi-Local Parameterization of the Electron Localization Function in Second-Order Density Gradients, A. Lindmaa, J. Davidsson, A. E. Mattsson, and R. Armiento, ArXiv:1908.06947 [Cond-Mat] (2019).

Machine learning the computational cost of quantum chemistry, S. Heinen, M. Schwilk, G. F. von Rudorff, and O. A. von Lilienfeld, ArXiv:1908.06714 [Physics] (2019).

Density functional analysis: The theory of density-corrected DFT, S. Vuckovic, S. Song, J. Kozlowski, E. Sim, and K. Burke, ArXiv:1908.05721 [Physics] (2019).

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