Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Sebastiaan P. Huber"'
Autor:
Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx, Jens Bröder, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage-Larsen, Alberto Garcia, Luigi Genovese, Dominik Gresch, Conrad Johnston, Guido Petretto, Samuel Poncé, Gian-Marco Rignanese, Christopher J. Sewell, Berend Smit, Vasily Tseplyaev, Martin Uhrin, Daniel Wortmann, Aliaksandr V. Yakutovich, Austin Zadoks, Pezhman Zarabadi-Poor, Bonan Zhu, Nicola Marzari, Giovanni Pizzi
Publikováno v:
npj Computational Materials, Vol 7, Iss 1, Pp 1-12 (2021)
Abstract The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods
Externí odkaz:
https://doaj.org/article/ef56a83500024ae0acb300450c076df1
Autor:
Joerg Schaarschmidt, Jie Yuan, Timo Strunk, Ivan Kondov, Sebastiaan P. Huber, Giovanni Pizzi, Leonid Kahle, Felix T. Bölle, Ivano E. Castelli, Tejs Vegge, Felix Hanke, Tilmann Hickel, Jörg Neugebauer, Celso R. C. Rêgo, Wolfgang Wenzel
Publikováno v:
Advanced Energy Materials, 12 (17), Art.-Nr.: 2102638
Advanced Energy Materials
AEM, Advanced Energy Material
Schaarschmidt, J, Yuan, J, Strunk, T, Kondov, I, Huber, S P, Pizzi, G, Kahle, L, Bölle, F T, Castelli, I E, Vegge, T, Hanke, F, Hickel, T, Neugebauer, J, Rêgo, C R C & Wenzel, W 2022, ' Workflow Engineering in Materials Design within the BATTERY 2030+ Project ', Advanced Energy Materials, vol. 12, no. 17, 2102638 . https://doi.org/10.1002/aenm.202102638
Advanced Energy Materials
AEM, Advanced Energy Material
Schaarschmidt, J, Yuan, J, Strunk, T, Kondov, I, Huber, S P, Pizzi, G, Kahle, L, Bölle, F T, Castelli, I E, Vegge, T, Hanke, F, Hickel, T, Neugebauer, J, Rêgo, C R C & Wenzel, W 2022, ' Workflow Engineering in Materials Design within the BATTERY 2030+ Project ', Advanced Energy Materials, vol. 12, no. 17, 2102638 . https://doi.org/10.1002/aenm.202102638
In recent years, modeling and simulation of materials have become indispensable to complement experiments in materials design. High-throughput simulations increasingly aid researchers in selecting the most promising materials for experimental studies
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c36adbbeb2274ab0eb390aa51815372
https://publikationen.bibliothek.kit.edu/1000141579
https://publikationen.bibliothek.kit.edu/1000141579
Autor:
N. Ole Carstensen, Christopher J. Sewell, Sebastiaan P. Huber, Theodorus P. M. Goumans, Marnik Bercx, Rika Kobayashi, Thomas M. Soini, Edward Linscott, Leopold Talirz, Francisco F. Ramirez, Iurii Timrov, Samuel Poncé, Giovanni Pizzi, Carl S. Adorf, Nicola Marzari
The COVID-19 pandemic disrupted chemistry teaching practices globally as many courses were forced online necessitating adaptation to the digital platform. The biggest impact was to the practical component of the chemistry curriculum – the so-called
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2d07b6d5278cb862aec5eb8505b4134b
https://doi.org/10.33774/chemrxiv-2021-vsd4j-v3
https://doi.org/10.33774/chemrxiv-2021-vsd4j-v3
Autor:
Edward Linscott, N. Ole Carstensen, Christopher J. Sewell, Thomas M. Soini, Carl S. Adorf, Leopold Talirz, Samuel Poncé, Giovanni Pizzi, Iurii Timrov, Nicola Marzari, Theodorus P. M. Goumans, Sebastiaan P. Huber, Marnik Bercx, Rika Kobayashi, Francisco F. Ramirez
The COVID-19 pandemic disrupted chemistry teaching practices globally as many courses were forced online necessitating adaptation to the digital platform. The biggest impact was to the practical component of the chemistry curriculum – the so-called
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::82dc5ac4d6869fafd789b39656264e8d
https://doi.org/10.26434/chemrxiv-2021-vsd4j-v2
https://doi.org/10.26434/chemrxiv-2021-vsd4j-v2
Autor:
Sebastiaan P. Huber
Publikováno v:
Nature Reviews Physics. 4:431-431
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::af57060f5a0be68746d1584f3e76f3ad
https://doi.org/10.1038/s42254-022-00463-1
https://doi.org/10.1038/s42254-022-00463-1
Autor:
Sebastiaan P. Huber, Martin Uhrin
Publikováno v:
Uhrin, M & Huber, S P 2020, ' kiwiPy: Robust, high-volume, messaging for big-data and computational science workflows ', The Journal of Open Source Software, vol. 5, no. 52, 2351 . https://doi.org/10.21105/joss.02351
In this work we present kiwiPy, a Python library designed to support robust message based communication for high-throughput, big-data, applications while being general enough to be useful wherever high-volumes of messages need to be communicated in a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d66cf60b2e11d16d76d0a2719a929e17
http://arxiv.org/abs/2005.07475
http://arxiv.org/abs/2005.07475
Publikováno v:
Scientific Data
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=r3c4b2081b22::5b2ca45c71a40d1180a17af63fe0deb5
Autor:
J. Meyer-Ilse, David Prendergast, Sebastiaan P. Huber, Eric M. Gullikson, Frederik Bijkerk, James H. Edgar, R. W. E. van de Kruijs, Clint D. Frye
Publikováno v:
Journal of materials chemistry. A, 5(12), 5737-5749. Royal Society of Chemistry
Recent theoretical work has shown for the first time how the experimentally observed property of “self-healing” of the superhard semiconductor boron subphosphide (B12P2) arises through a process of mediated defect recombination. Experimental veri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::328e9cda5047e6a2fe98c9c5acfbbf16
https://doi.org/10.1039/c6ta10935g
https://doi.org/10.1039/c6ta10935g
Autor:
David Prendergast, Sebastiaan P. Huber, R. W. E. van de Kruijs, Eric M. Gullikson, Balabalaji Padavala, Viacheslav Medvedev, Frederik Bijkerk, James H. Edgar
Publikováno v:
Physical chemistry chemical physics, 19(12), 8174-8187. Royal Society of Chemistry
We employ X-ray absorption near-edge spectroscopy at the boron K-edge and the phosphorus L2,3-edge to study the structural properties of cubic boron phosphide (c-BP) samples. The X-ray absorption spectra are modeled from first-principles within the d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::66f42eb894ab86f5b6b0a19b1ea17ef8
https://doi.org/10.1039/c6cp06967c
https://doi.org/10.1039/c6cp06967c
Publikováno v:
Uhrin, M, Huber, S P, Yu, J, Marzari, N & Pizzi, G 2021, ' Workflows in AiiDA : Engineering a high-throughput, event-based engine for robust and modular computational workflows ', Computational Materials Science, vol. 187, 110086 . https://doi.org/10.1016/j.commatsci.2020.110086
Computational Materials Science
Computational Materials Science
Over the last two decades, the field of computational science has seen a dramatic shift towards incorporating high-throughput computation and big-data analysis as fundamental pillars of the scientific discovery process. This has necessitated the deve
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::77b950c3539f73ae6f517f013caceb44
https://doi.org/10.1016/j.commatsci.2020.110086
https://doi.org/10.1016/j.commatsci.2020.110086