Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Häuselmann, Rico"'
Autor:
Huber, Sebastiaan. P., Zoupanos, Spyros, Uhrin, Martin, Talirz, Leopold, Kahle, Leonid, Häuselmann, Rico, Gresch, Dominik, Müller, Tiziano, Yakutovich, Aliaksandr V., Andersen, Casper W., Ramirez, Francisco F., Adorf, Carl S., Gargiulo, Fernando, Kumbhar, Snehal, Passaro, Elsa, Johnston, Conrad, Merkys, Andrius, Cepellotti, Andrea, Mounet, Nicolas, Marzari, Nicola, Kozinsky, Boris, Pizzi, Giovanni
Publikováno v:
Scientific Data 7, 300 (2020)
The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations
Externí odkaz:
http://arxiv.org/abs/2003.12476
Autor:
Schwaller, Philippe, Petraglia, Riccardo, Zullo, Valerio, Nair, Vishnu H, Haeuselmann, Rico Andreas, Pisoni, Riccardo, Bekas, Costas, Iuliano, Anna, Laino, Teodoro
We present an extension of our Molecular Transformer architecture combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state of the ar
Externí odkaz:
http://arxiv.org/abs/1910.08036
Autor:
Gresch, Dominik, Wu, QuanSheng, Winkler, Georg W., Häuselmann, Rico, Troyer, Matthias, Soluyanov, Alexey A.
Publikováno v:
Phys. Rev. Materials 2, 103805 (2018)
Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this work, we
Externí odkaz:
http://arxiv.org/abs/1805.12148
Autor:
Huber, Sebastiaan P., Zoupanos, Spyros, Uhrin, Martin, Talirz, Leopold, Kahle, Leonid, Häuselmann, Rico, Gresch, Dominik, Müller, Tiziano, Yakutovich, Aliaksandr V., Andersen, Casper W., Ramirez, Francisco F., Adorf, Carl S., Gargiulo, Fernando, Kumbhar, Snehal, Passaro, Elsa, Johnston, Conrad, Merkys, Andrius, Cepellotti, Andrea, Mounet, Nicolas, Marzari, Nicola, Kozinsky, Boris, Pizzi, Giovanni
Publikováno v:
Scientific Data, Vol 7, Iss 1, Pp 1-18 (2020)
Scientific Data
Huber, S P, Zoupanos, S, Uhrin, M, Talirz, L, Kahle, L, Häuselmann, R, Gresch, D, Müller, T, Yakutovich, A V, Andersen, C W, Ramirez, F F, Adorf, C S, Gargiulo, F, Kumbhar, S, Passaro, E, Johnston, C, Merkys, A, Cepellotti, A, Mounet, N, Marzari, N, Kozinsky, B & Pizzi, G 2020, ' AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance ', Scientific Data . https://doi.org/10.1038/s41597-020-00638-4
Scientific data, London : Nature Publishing Groups, 2020, vol. 7, art. no. 300, p. [1-18]
Scientific Data
Huber, S P, Zoupanos, S, Uhrin, M, Talirz, L, Kahle, L, Häuselmann, R, Gresch, D, Müller, T, Yakutovich, A V, Andersen, C W, Ramirez, F F, Adorf, C S, Gargiulo, F, Kumbhar, S, Passaro, E, Johnston, C, Merkys, A, Cepellotti, A, Mounet, N, Marzari, N, Kozinsky, B & Pizzi, G 2020, ' AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance ', Scientific Data . https://doi.org/10.1038/s41597-020-00638-4
Scientific data, London : Nature Publishing Groups, 2020, vol. 7, art. no. 300, p. [1-18]
The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e56aff956cfdf9a5bf6cef1445c1ba0c
http://link.springer.com/article/10.1038/s41597-020-00638-4
http://link.springer.com/article/10.1038/s41597-020-00638-4
Akademický článek
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Autor:
Huber, Sebastiaan P., Zoupanos, Spyros, Kahle, Leonid, Uhrin, Martin, Mounet, Nicolas, Häuselmann, Rico Andreas, Kumbhar, Snehal, Talirz, Leopold, Yakutovich, Aliaksandr, Passaro, Elsa, Borelli, Marco, Gargiulo, Fernando, Schütt, Ole, Cepellotti, Andrea, Merkys, Andrius, Kozinsky, Boris, Smit, Berend, VandeVondele, Joost, Schulthess, Thomas, Marzari, Nicola, Pizzi, Giovanni
Modern advances in computational technology have facilitated great strides in a wide variety of scientific disciplines and have led to the production of a wealth of valuable research data. However, the extraordinarily quick growth of computational ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5b03dd495f01c3238656f2d55e1d46b6
Akademický článek
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Publikováno v:
Journal of Chemical Theory and Computation; August 2014, Vol. 10 Issue: 8 p3006-3022, 17p