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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: petretto g. Sci Data. 2021 Aug 12;8(1):217. doi: 10.1038/s41597-021-00974-z. Sci Data. 2021. PMID: 34385453 Free PMC article.
The Limited Predictive Power of the Pauling Rules.
George J, Waroquiers D, Di Stefano D, Petretto G, Rignanese GM, Hautier G. George J, et al. Among authors: petretto g. Angew Chem Int Ed Engl. 2020 May 4;59(19):7569-7575. doi: 10.1002/anie.202000829. Epub 2020 Mar 20. Angew Chem Int Ed Engl. 2020. PMID: 32065708 Free PMC article.
Automated Bonding Analysis with Crystal Orbital Hamilton Populations.
George J, Petretto G, Naik A, Esters M, Jackson AJ, Nelson R, Dronskowski R, Rignanese GM, Hautier G. George J, et al. Among authors: petretto g. Chempluschem. 2022 Jun 7;87(11):e202200123. doi: 10.1002/cplu.202200123. Online ahead of print. Chempluschem. 2022. PMID: 35762686
Automated Bonding Analysis with Crystal Orbital Hamilton Populations.
George J, Petretto G, Naik A, Esters M, Jackson AJ, Nelson R, Dronskowski R, Rignanese GM, Hautier G. George J, et al. Among authors: petretto g. Chempluschem. 2022 Nov;87(11):e202200246. doi: 10.1002/cplu.202200246. Epub 2022 Aug 10. Chempluschem. 2022. PMID: 35946984
Ferroelectricity and multiferroicity in anti-Ruddlesden-Popper structures.
Markov M, Alaerts L, Miranda HPC, Petretto G, Chen W, George J, Bousquet E, Ghosez P, Rignanese GM, Hautier G. Markov M, et al. Among authors: petretto g. Proc Natl Acad Sci U S A. 2021 Apr 27;118(17):e2026020118. doi: 10.1073/pnas.2026020118. Proc Natl Acad Sci U S A. 2021. PMID: 33893238 Free PMC article.
Amorphization mechanism of SrIrO3 electrocatalyst: How oxygen redox initiates ionic diffusion and structural reorganization.
Wan G, Freeland JW, Kloppenburg J, Petretto G, Nelson JN, Kuo DY, Sun CJ, Wen J, Diulus JT, Herman GS, Dong Y, Kou R, Sun J, Chen S, Shen KM, Schlom DG, Rignanese GM, Hautier G, Fong DD, Feng Z, Zhou H, Suntivich J. Wan G, et al. Among authors: petretto g. Sci Adv. 2021 Jan 8;7(2):eabc7323. doi: 10.1126/sciadv.abc7323. Print 2021 Jan. Sci Adv. 2021. PMID: 33523986 Free PMC article.
ABINIT: Overview and focus on selected capabilities.
Romero AH, Allan DC, Amadon B, Antonius G, Applencourt T, Baguet L, Bieder J, Bottin F, Bouchet J, Bousquet E, Bruneval F, Brunin G, Caliste D, Côté M, Denier J, Dreyer C, Ghosez P, Giantomassi M, Gillet Y, Gingras O, Hamann DR, Hautier G, Jollet F, Jomard G, Martin A, Miranda HPC, Naccarato F, Petretto G, Pike NA, Planes V, Prokhorenko S, Rangel T, Ricci F, Rignanese GM, Royo M, Stengel M, Torrent M, van Setten MJ, Van Troeye B, Verstraete MJ, Wiktor J, Zwanziger JW, Gonze X. Romero AH, et al. Among authors: petretto g. J Chem Phys. 2020 Mar 31;152(12):124102. doi: 10.1063/1.5144261. J Chem Phys. 2020. PMID: 32241118
52 results