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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.
Phys Chem Chem Phys. 2022 Sep 28;24(37):22978-22986. doi: 10.1039/d2cp03599e.
Phys Chem Chem Phys. 2022.
PMID: 36125328
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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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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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.
Ascrizzi E, Casassa S, Daga LE, Dasmahapatra A, Maschio L, Karttunen AJ, Boldrini S, Ferrario A, Fanciulli C, Aversano F, Baricco M, Castellero A.
Ascrizzi E, et al. Among authors: daga le.
Nanotechnology. 2023 May 17;34(31). doi: 10.1088/1361-6528/acd120.
Nanotechnology. 2023.
PMID: 37116478
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