Publications
Journal Article (3)
2024
Journal Article
Ab initio electron-lattice downfolding: Potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials
M. A. Sentef, , M. Rossi,
, , , SciPost Physics 16, 046 (2024)
Journal Article
A Hybrid-Density Functional Theory Study of Intrinsic Point Defects in MX2 (M = Mo, W; X = S, Se) Monolayers
Physica Status Solidi A 221 (1), 2300180 (2024)
Journal Article
On the Role of Nuclear Motion in Singlet Exciton Fission: The Case of Single-Crystal Pentacene
M. Rossi, , ,
, Physica Status Solidi A 221 (1), 2300304 (2024)
Preprint (3)
2024
Preprint
An atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS2
D. Maksimov, , , , , , , , M. Rossi
, (2024)
Preprint
Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms
M. Rossi, , , ,
, , , , (2024)
Preprint
Roadmap on Data-Centric Materials Science
M. Rossi, , , , , , , , , , , , , , ,
, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , (2024)