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Experimental and computational study of the role of defects and secondary phases on the thermoelectric properties of TiNi1+xSn (0 ≤x≤ 0.12) half Heusler compounds.
Nanotechnology. 2023 May 17;34(31). doi: 10.1088/1361-6528/acd120.
Nanotechnology. 2023.
PMID: 37116478
Electronic Excitations in Crystalline Solids through the Maximum Overlap Method.
Daga LE, Maschio L.
Daga LE, et al.
J Chem Theory Comput. 2021 Oct 12;17(10):6073-6079. doi: 10.1021/acs.jctc.1c00427. Epub 2021 Sep 30.
J Chem Theory Comput. 2021.
PMID: 34591492
Free PMC article.
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From symmetry breaking in the bulk to phase transitions at the surface: a quantum-mechanical exploration of Li6PS5Cl argyrodite superionic conductor.
D'Amore M, Daga LE, Rocca R, Sgroi MF, Marana NL, Casassa SM, Maschio L, Ferrari AM.
D'Amore M, et al. Among authors: daga le.
Phys Chem Chem Phys. 2022 Sep 28;24(37):22978-22986. doi: 10.1039/d2cp03599e.
Phys Chem Chem Phys. 2022.
PMID: 36125328
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Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations.
Daga LE, Civalleri B, Maschio L.
Daga LE, et al.
J Chem Theory Comput. 2020 Apr 14;16(4):2192-2201. doi: 10.1021/acs.jctc.9b01004. Epub 2020 Mar 26.
J Chem Theory Comput. 2020.
PMID: 32212698
Free PMC article.
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