High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration von Rosen, Andrew S., Fung, Victor, Huck, Patrick, O’Donnell, Cody T., Horton, Matthew K., Truhlar, Donald G., Persson, Kristin A., Notestein, Justin M., Snurr, Randall Q.

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High-throughput search for magnetic and topological order in transition metal oxides von Frey, Nathan C., Horton, Matthew K., Munro, Jason M., Griffin, Sinead M., Persson, Kristin A., Shenoy, Vivek B.

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Dislocations in AlGaN: Core Structure, Atom Segregation, and Optical Properties von Massabuau, Fabien C-P, Rhode, Sneha L, Horton, Matthew K, O’Hanlon, Thomas J, Kovács, András, Zielinski, Marcin S, Kappers, Menno J, Dunin-Borkowski, Rafal E, Humphreys, Colin J, Oliver, Rachel A

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Database of ab initio L-edge X-ray absorption near edge structure von Chen, Yiming, Chen, Chi, Zheng, Chen, Dwaraknath, Shyam, Horton, Matthew K., Cabana, Jordi, Rehr, John, Vinson, John, Dozier, Alan, Kas, Joshua J., Persson, Kristin A., Ong, Shyue Ping

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Topological graph-based analysis of solid-state ion migration von Shen, Jimmy-Xuan, Li, Haoming Howard, Rutt, Ann, Horton, Matthew K., Persson, Kristin A.

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A representation-independent electronic charge density database for crystalline materials von Shen, Jimmy-Xuan, Munro, Jason M., Horton, Matthew K., Huck, Patrick, Dwaraknath, Shyam, Persson, Kristin A.

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A flexible and scalable scheme for mixing computed formation energies from different levels of theory von Kingsbury, Ryan S., Rosen, Andrew S., Gupta, Ayush S., Munro, Jason M., Ong, Shyue Ping, Jain, Anubhav, Dwaraknath, Shyam, Horton, Matthew K., Persson, Kristin A.

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Ligand-Mediated Phase Control in Colloidal AgInSe2 Nanocrystals von Tappan, Bryce A, Horton, Matthew K, Brutchey, Richard L

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Big Data in a Nano World: A Review on Computational, Data-Driven Design of Nanomaterials Structures, Properties, and Synthesis von Yang, Ruo Xi, McCandler, Caitlin A., Andriuc, Oxana, Siron, Martin, Woods-Robinson, Rachel, Horton, Matthew K., Persson, Kristin A.

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The Role of Alkalis in Orchestrating Uranyl‐Peroxide Reactivity Leading to Direct Air Capture of Carbon Dioxide von Arteaga, Ana, Arino, Trevor, Moore, Guy C., Bustos, Jenna L., Horton, Matthew K., Persson, Kristin A., Li, Jun, Stickle, William F., Kohlgruber, Tsuyoshi A., Surbella, Robert G., Nyman, May

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An improved symmetry-based approach to reciprocal space path selection in band structure calculations von Munro, Jason M., Latimer, Katherine, Horton, Matthew K., Dwaraknath, Shyam, Persson, Kristin A.

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Addressing the critical need for open experimental databases in materials science von Horton, Matthew K., Woods-Robinson, Rachel

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Cover Feature: The Role of Alkalis in Orchestrating Uranyl‐Peroxide Reactivity Leading to Direct Air Capture of Carbon Dioxide (Chem. Eur. J. 27/2024) von Arteaga, Ana, Arino, Trevor, Moore, Guy C., Bustos, Jenna L., Horton, Matthew K., Persson, Kristin A., Li, Jun, Stickle, William F., Kohlgruber, Tsuyoshi A., Surbella, Robert G., Nyman, May

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A method to computationally screen for tunable properties of crystalline alloys von Woods-Robinson, Rachel, Horton, Matthew K., Persson, Kristin A.

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OPTIMADE, an API for exchanging materials data von Andersen, Casper W., Armiento, Rickard, Blokhin, Evgeny, Conduit, Gareth J., Dwaraknath, Shyam, Evans, Matthew L., Fekete, Ádám, Gopakumar, Abhijith, Gražulis, Saulius, Merkys, Andrius, Mohamed, Fawzi, Oses, Corey, Pizzi, Giovanni, Rignanese, Gian-Marco, Scheidgen, Markus, Talirz, Leopold, Toher, Cormac, Winston, Donald, Aversa, Rossella, Choudhary, Kamal, Colinet, Pauline, Curtarolo, Stefano, Di Stefano, Davide, Draxl, Claudia, Er, Suleyman, Esters, Marco, Fornari, Marco, Giantomassi, Matteo, Govoni, Marco, Hautier, Geoffroy, Hegde, Vinay, Horton, Matthew K., Huck, Patrick, Huhs, Georg, Hummelshøj, Jens, Kariryaa, Ankit, Kozinsky, Boris, Kumbhar, Snehal, Liu, Mohan, Marzari, Nicola, Morris, Andrew J., Mostofi, Arash A., Persson, Kristin A., Petretto, Guido, Purcell, Thomas, Ricci, Francesco, Rose, Frisco, Scheffler, Matthias, Speckhard, Daniel, Uhrin, Martin, Vaitkus, Antanas, Villars, Pierre, Waroquiers, David, Wolverton, Chris, Wu, Michael, Yang, Xiaoyu

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Segregation of In to Dislocations in InGaN von Horton, Matthew K, Rhode, Sneha, Sahonta, Suman-Lata, Kappers, Menno J, Haigh, Sarah J, Pennycook, Timothy J, Humphreys, Colin J, Dusane, Rajiv O, Moram, Michelle A

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An equivariant graph neural network for the elasticity tensors of all seven crystal systems von Wen, Mingjian, Horton, Matthew K, Munro, Jason M, Huck, Patrick, Persson, Kristin A

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Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization von Zimmermann, Nils E. R., Horton, Matthew K., Jain, Anubhav, Haranczyk, Maciej

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Snapshots of LifeEarly Career Materials Scientists Managing in the Midst of a Pandemic von Bao, Yinyin, Bossion, Amaury, Brambilla, Davide, Cai, Kang, Chen, Long, Cooley, Joya A, Correa-Baena, Juan-Pablo, Dagdelen, John M, Fenniri, Miriam Z, Horton, Matthew K, Joshi, Hrishikesh, Khau, Brian V, Kupgan, Grit, La Pierre, Henry S, Rao, Chengcheng, Rosales, Adrianne M, Wang, Dong, Yan, Qifan

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Metastable Ta2N3 with highly tunable electrical conductivity via oxygen incorporation von Jiang, Chang-Ming, Wagner, Laura I., Horton, Matthew K., Eichhorn, Johanna, Rieth, Tim, Kunzelmann, Viktoria F., Kraut, Max, Li, Yanbo, Persson, Kristin A., Sharp, Ian D.

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