Engineering of metal-MoS2 contacts to overcome Fermi level pinning

P. Khakbaz, F. Driussi, P. Giannozzi, A. Gambi D. Lizzit, and D. Esseni

Solid-State Electronics, 194, 108378 (2022) DOI: 10.1016/j.sse.2022.108378

Viscosity in water from first-principles and deep-neural-network simulations

C. Malosso, L. Zhang, R. Car, S. Baroni, and D. Tisi

npj Comput Mater 8, 139 (2022) DOI: 10.1038/s41524-022-00830-7

Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations

P. Pegolo, S. Baroni, and F. Grasselli

npj Comput Mater 8, 24 (2022) DOI: 10.1038/s41524-021-00693-4

Competition between Ta-Ta and Te-Te bonding leading to the commensurate charge density wave in TaTe4

B. Guster, M. Pruneda, P. Ordejón, and E. Canadell

Phys. Rev. B 105, 064107 DOI: 10.1103/PhysRevB.105.064107

Ranking the information content of distance measures

A. Glielmo, C. Zeni, B. Cheng, G. Csányi, and A. Laio

PNAS Nexus, pgac039 (2022) DOI: 10.1093/pnasnexus/pgac039

Microscopic picture of paraelectric perovskites from structural prototypes

M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, and G. Pizzi

Phys. Rev. Research 4, L012042 (2022) DOI: 10.1103/PhysRevResearch.4.L012042

Exploring the robust extrapolation of high-dimensional machine learning potentials

C. Zeni, A. Anelli, A. Glielmo, and K. Rossi

Phys. Rev. B 105, 165141 (2022) DOI: 10.1103/PhysRevB.105.165141

Interference effects in one-dimensional moiré crystals

N. Wittemeier, M. J. Verstraete, P. Ordejón, and Z. Zanolli

Carbon 186, 416-422 (2022) DOI: 10.1016/j.carbon.2021.10.028

Gap Opening in Double-Sided Highly Hydrogenated Free-Standing Graphene

M. G. Betti, E. Placidi, C. Izzo, E. Blundo, A. Polimeni, M. Sbroscia, J. Avila, P. Dudin, K. Hu, Y. Ito, D. Prezzi, M. Bonacci, E. Molinari, and C. Mariani

Nano Lett. 22, 7, 2971–2977 (2022) DOI: 10.1021/acs.nanolett.2c00162

Excitonic effects in graphene-like C3N

M. Bonacci, M. Zanfrognini, E. Molinari, A. Ruini, M. J. Caldas, A. Ferretti, and D. Varsano

Phys. Rev. Materials 6, 034009 (2022) DOI: 10.1103/PhysRevMaterials.6.034009