Excitons in layered BiI3: Effects of dimensionality and crystal anisotropy

J. Cervantes-Villanueva, F. Paleari, A. García-Cristóbal, D. Sangalli, A. Molina-Sánchez

Phys. Rev. B 109, 155133 DOI: 10.1103/PhysRevB.109.155133

Unearthing the foundational role of anharmonicity in heat transport in glasses

A. Fiorentino, E. Drigo, S. Baroni, and P. Pegolo

Phys. Rev. B 109, 224202 DOI: 10.1103/PhysRevB.109.224202

Detection of a coherent excitonic state in the layered semiconductor BiI3

V. Gosetti, J. Cervantes-Villanueva, D. Sangalli, A. Molina-Sánchez, V. F. Agekyan, C. Giannetti, L. Sangaletti, S. Mor, and S. Pagliara

ACS Photonics 2024, 11, 6, 2513–2520 DOI: 10.1021/acsphotonics.4c00520

Energies and spectra of solids from the algorithmic inversion of localized GW

T. Chiarotti, A. Ferretti, and N. Marzari

Phys. Rev. Research 6, L032023 DOI: 10.1103/PhysRevResearch.6.L032023

Inhibitory behaviour and adsorption stability of benzothiazole derivatives as corrosion inhibitors towards galvanised steel

Q. Deng, J. M. Castillo-Robles, E. de Freitas Martins, P. Ordejón, J.-N. Gorges, P. Eiden, X.-B. Chen, P. Keil, and I. Cole

Mol. Syst. Des. Eng., Advance Article (2024) DOI: 10.1039/D3ME00153A

Efficient GW calculations via interpolation of the screened interaction in momentum and frequency space: The case of graphene

A. Guandalini, D. A. Leon, P. D'Amico, C. Cardoso, A. Ferretti, M. Rontani, and D. Varsano

Phys. Rev. B 109, 075120 (2024) DOI: 10.1103/PhysRevB.109.075120

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

E. Drigo, S. Baroni, and P. Pegolo

J. Chem. Theory Comput. 20, 14, 6152–6159 (2024) DOI:10.1021/acs.jctc.4c00124

Evidence of ferroelectric features in low-density supercooled water from ab initio deep neural-network simulations

C. Malosso, N. Manko, M. G. Izzo, S. Baroni, and A. Hassanali

"PNAS, 121 (32) e2407295121 (2024) " DOI: 10.1073/pnas.2407295121

Pressure and temperature dependent ab-initio quasi-harmonic thermoelastic properties of tungsten

X. Gong and A. Del Corso

J. Phys.: Condens. Matter 36, 285702 (2024) DOI: 10.1088/1361-648X/ad3ac3

Ab initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure

X. Gong and A. Del Corso

J. Chem. Phys. 160, 244703 (2024) DOI: 10.1063/5.0212162

Co-designing ab initio electronic structure methods on a RISC-V vector architecture

R. Grima Torres, P. Vizcaíno, F. Mantovani, and J. J. Gutiérrez Moreno

Open Res Europe 2024, 4:165 (2024) DOI: 10.12688/openreseurope.18321.1

Quantum ESPRESSO towards performance portability: GPU offload with OpenMP

F. Ferrari Ruffino, L. Bellentani, G. Rossi, F. Affinito, S. Baroni, O. Baseggio, P. Delugas, P. Giannozzi, J. Kurzak, Y. Luog, O. O’Reilly, S. Orlandini, and I. Carnimeo

Procedia Computer Science, 240 (2024) DOI: 10.12688/openreseurope.16920.2

Thermal transport of glasses via machine learning driven simulations

P. Pegolo and F. Grasselli

Front. Mater., Sec. Ceramics and Glass, 11 (2024) DOI: 10.3389/fmats.2024.1369034