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OPTIMADE, an API for exchanging materials data.
Andersen CW, Armiento R, Blokhin E, Conduit GJ, Dwaraknath S, Evans ML, Fekete Á, Gopakumar A, Gražulis S, Merkys A, Mohamed F, Oses C, Pizzi G, Rignanese GM, Scheidgen M, Talirz L, Toher C, Winston D, Aversa R, Choudhary K, Colinet P, Curtarolo S, Di Stefano D, Draxl C, Er S, Esters M, Fornari M, Giantomassi M, Govoni M, Hautier G, Hegde V, Horton MK, Huck P, Huhs G, Hummelshøj J, Kariryaa A, Kozinsky B, Kumbhar S, Liu M, Marzari N, Morris AJ, Mostofi AA, Persson KA, Petretto G, Purcell T, Ricci F, Rose F, Scheffler M, Speckhard D, Uhrin M, Vaitkus A, Villars P, Waroquiers D, Wolverton C, Wu M, Yang X. Andersen CW, et al. Among authors: talirz l. Sci Data. 2021 Aug 12;8(1):217. doi: 10.1038/s41597-021-00974-z. Sci Data. 2021. PMID: 34385453 Free PMC article.
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance.
Huber SP, Zoupanos S, Uhrin M, Talirz L, Kahle L, Häuselmann R, Gresch D, Müller T, Yakutovich AV, Andersen CW, Ramirez FF, Adorf CS, Gargiulo F, Kumbhar S, Passaro E, Johnston C, Merkys A, Cepellotti A, Mounet N, Marzari N, Kozinsky B, Pizzi G. Huber SP, et al. Among authors: talirz l. Sci Data. 2020 Sep 8;7(1):300. doi: 10.1038/s41597-020-00638-4. Sci Data. 2020. PMID: 32901044 Free PMC article.
Materials Cloud, a platform for open computational science.
Talirz L, Kumbhar S, Passaro E, Yakutovich AV, Granata V, Gargiulo F, Borelli M, Uhrin M, Huber SP, Zoupanos S, Adorf CS, Andersen CW, Schütt O, Pignedoli CA, Passerone D, VandeVondele J, Schulthess TC, Smit B, Pizzi G, Marzari N. Talirz L, et al. Sci Data. 2020 Sep 8;7(1):299. doi: 10.1038/s41597-020-00637-5. Sci Data. 2020. PMID: 32901046 Free PMC article.
Toward GW Calculations on Thousands of Atoms.
Wilhelm J, Golze D, Talirz L, Hutter J, Pignedoli CA. Wilhelm J, et al. Among authors: talirz l. J Phys Chem Lett. 2018 Jan 18;9(2):306-312. doi: 10.1021/acs.jpclett.7b02740. Epub 2018 Jan 5. J Phys Chem Lett. 2018. PMID: 29280376
Termini of bottom-up fabricated graphene nanoribbons.
Talirz L, Söde H, Cai J, Ruffieux P, Blankenburg S, Jafaar R, Berger R, Feng X, Müllen K, Passerone D, Fasel R, Pignedoli CA. Talirz L, et al. J Am Chem Soc. 2013 Feb 13;135(6):2060-3. doi: 10.1021/ja311099k. Epub 2013 Jan 30. J Am Chem Soc. 2013. PMID: 23350872
In Silico Discovery of Covalent Organic Frameworks for Carbon Capture.
Deeg KS, Damasceno Borges D, Ongari D, Rampal N, Talirz L, Yakutovich AV, Huck JM, Smit B. Deeg KS, et al. Among authors: talirz l. ACS Appl Mater Interfaces. 2020 May 13;12(19):21559-21568. doi: 10.1021/acsami.0c01659. Epub 2020 Apr 29. ACS Appl Mater Interfaces. 2020. PMID: 32212619
18 results