Computational Atomic-scale Materials Design

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  • 2024

    GPAW: An open Python package for electronic structure calculations

    Mortensen, J. J., Larsen, A. H., Kuisma, M., Ivanov, A. V., Taghizadeh, A., Peterson, A., Haldar, A., Dohn, A. O., Schäfer, C., Jónsson, E. Ö., Hermes, E. D., Nilsson, F. A., Kastlunger, G., Levi, G., Jónsson, H., Häkkinen, H., Fojt, J., Kangsabanik, J., Sødequist, J. & Lehtomäki, J. & 27 others, Heske, J., Enkovaara, J., Winther, K. T., Dulak, M., Melander, M. M., Ovesen, M., Louhivuori, M., Walter, M., Gjerding, M., Lopez-Acevedo, O., Erhart, P., Warmbier, R., Würdemann, R., Kaappa, S., Latini, S., Boland, T. M., Bligaard, T., Skovhus, T., Susi, T., Maxson, T., Rossi, T., Chen, X., Schmerwitz, Y. L. A., Schiøtz, J., Olsen, T., Jacobsen, K. W. & Thygesen, K. S., 2024, In: Journal of Chemical Physics. 160, 9, 41 p., 092503.

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  • Roadmap on methods and software for electronic structure based simulations in chemistry and materials

    Blum, V., Asahi, R., Autschbach, J., Bannwarth, C., Bihlmayer, G., Blügel, S., Burns, L. A., Crawford, T. D., Dawson, W., de Jong, W. A., Draxl, C., Filippi, C., Genovese, L., Giannozzi, P., Govind, N., Hammes-Schiffer, S., Hammond, J. R., Hourahine, B., Jain, A. & Kanai, Y. & 31 others, Kent, P. R. C., Larsen, A. H., Lehtola, S., Li, X., Lindh, R., Maeda, S., Makri, N., Moussa, J., Nakajima, T., Nash, J. A., Oliveira, M. J. T., Patel, P. D., Pizzi, G., Pourtois, G., Pritchard, B. P., Rabani, E., Reiher, M., Reining, L., Ren, X., Rossi, M., Schlegel, H. B., Seriani, N., Slipchenko, L. V., Thom, A., Valeev, E. F., Van Troeye, B., Visscher, L., Vlček, V., Werner, H. J., Williams-Young, D. B. & Windus, T., 2024, In: Electronic Structure. 6, 4, 60 p., 042501.

    Research output: Contribution to journal › Review › peer-review

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  • 2022

    A Career in Catalysis: Jens Kehlet Nørskov

    Medford, A. J., Moses, P. G., Jacobsen, K. W. & Peterson, A. A., 2022, In: ACS Catalysis. 12, 15, p. 9679-9689

    Research output: Contribution to journal › Review › peer-review

  • 2016

    Water at Interfaces

    Björneholm, O., Hansen, M. H., Hodgson, A., Liu, L.-M., Limmer, D. T., Michaelides, A., Pedevilla, P., Rossmeisl, J., Shen, H., Tocci, G., Tyrode, E., Walz, M.-M., Werner, J. & Bluhm, H., 2016, In: Chemical Reviews. 116, 13, p. 7698-7726 29 p.

    Research output: Contribution to journal › Review › peer-review