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THEOS - Laboratory of theory and simulation of materials

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THEOS - Laboratory of theory and simulation of materials	441 records found 1 - 10	Search took 0.22 seconds.

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1.	PDF document Automated all-functionals infrared and Raman spectra Bastonero, Lorenzo ; Marzari, Nicola Npj Computational Materials, 10 (1), 55 (2024) 15 March 2024 \| Journal Articles \| Detailed record - Similar records
2.	Electronic structure and lattice dynamics of 1T-VSe2:Origin of the three-dimensional charge density wave Diego, Josu ; Subires, D. ; Said, A. H. ; Chaney, D. A.[...] Physical Review B, 109 (3), 035133 (2024) 16 January 2024 \| Journal Articles \| Detailed record - Similar records
3.	Type-I antiferromagnetic Weyl semimetal InMnTi2 Grassano, Davide ; Binci, Luca ; Marzari, Nicola Physical Review Research, 6 (1), 013140 (2024) 02 February 2024 \| Journal Articles \| Detailed record - Similar records
4.	High-throughput screening of Weyl semimetals Grassano, Davide ; Marzari, Nicola ; Campi, Davide Physical Review Materials, 8 (2), 024201 (2024) 09 February 2024 \| Journal Articles \| Detailed record - Similar records
5.	PDF document The convexity condition of density-functional theory Burgess, Andrew C. ; Linscott, Edward Baxter ; O'Regan, David D. Journal Of Chemical Physics, 159 (21), 211102 (2023) 07 December 2023 \| Journal Articles \| Detailed record - Similar records
6.	Noncollinear DFT plus U and Hubbard parameters with fully relativistic ultrasoft pseudopotentials Binci, Luca ; Marzari, Nicola Physical Review B, 108 (11), 115157 (2023) 26 September 2023 \| Journal Articles \| Detailed record - Similar records
7.	PDF document Unravelling ultralow thermal conductivity in perovskite Cs2AgBiBr6: dominant wave-like phonon tunnelling and strong anharmonicity Zheng, Jiongzhi ; Lin, Changpeng ; Lin, Chongjia ; Hautier, Geoffroy[...] Npj Computational Materials, 10 (1), 30 (2024) 06 February 2024 \| Journal Articles \| Detailed record - Similar records
8.	High-throughput determination of Hubbard U and Hund J values for transition metal oxides via the linear response formalism Moore, Guy C. ; Horton, Matthew K. ; Linscott, Edward Baxter ; Ganose, Alexander M.[...] Physical Review Materials, 8 (1), 014409 (2024) 29 January 2024 \| Journal Articles \| Detailed record - Similar records
9.	Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions Ponce, Samuel ; Royo, Miquel ; Gibertini, Marco ; Marzari, Nicola[...] Physical Review Letters, 130 (16), 166301 (2023) 20 April 2023 \| Journal Articles \| Detailed record - Similar records
10.	On-site and intersite Hubbard corrections in magnetic monolayers: The case of FePS3 and CrI3 Haddadi, Fatemeh ; Linscott, Edward Baxter ; Timrov, Iurii ; Marzari, Nicola[...] Physical Review Materials, 8 (1), 014007 (2024) 24 January 2024 \| Journal Articles \| Detailed record - Similar records

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