Pubblicazioni

Giant piezoelectricity driven by Thouless pump in conjugated polymers

2024 - NPJ COMPUTATIONAL MATERIALS
Villani, STEFANO PAOLO; Campetella, Marco; Barone, Paolo; Mauri, Francesco

High-throughput screening to identify two-dimensional layered phase-change chalcogenides for embedded memory applications

2024 - NPJ COMPUTATIONAL MATERIALS
Sun, Suyang; Wang, Xiaozhe; Jiang, Yihui; Lei, Yibo; Zhang, Siyu; Kumar, Sanjay; Zhang, Junying; Ma, En; Mazzarello, Riccardo; Wang, Jiang-Jing; Zhang, Wei

Fast prediction of anharmonic vibrational spectra for complex organic molecules

2024 - NPJ COMPUTATIONAL MATERIALS
Miotto, Mattia; Monacelli, Lorenzo

Multiscale simulations of growth-dominated Sb2Te phase-change material for non-volatile photonic applications

2023 - NPJ COMPUTATIONAL MATERIALS
Wang, Xu-Dong; Zhou, Wen; Zhang, Hangming; Ahmed, Shehzad; Huang, Tiankuo; Mazzarello, Riccardo; Ma, En; Zhang, Wei

Thermal conductivity of glasses: first-principles theory and applications

2023 - NPJ COMPUTATIONAL MATERIALS
Simoncelli, Michele; Mauri, Francesco; Marzari, Nicola

Electron–phonon physics from first principles using the EPW code

2023 - NPJ COMPUTATIONAL MATERIALS
Lee, H.; Ponce, S.; Bushick, K.; Hajinazar, S.; Lafuente-Bartolome, J.; Leveillee, J.; Lian, C.; Lihm, J. -M.; Macheda, F.; Mori, H.; Paudyal, H.; Sio, W. H.; Tiwari, S.; Zacharias, M.; Zhang, X.; Bonini, N.; Kioupakis, E.; Margine, E. R.; Giustino, F.

Efficient GW calculations in two dimensional materials through a stochastic integration of the screened potential

2023 - NPJ COMPUTATIONAL MATERIALS
Guandalini, Alberto; D'Amico, Pino; Ferretti, Andrea; Varsano, Daniele

First-principles search of hot superconductivity in La-X-H ternary hydrides

2022 - NPJ COMPUTATIONAL MATERIALS
Di Cataldo, S.; von der Linden, W.; Boeri, L.

In-silico synthesis of lowest-pressure high-Tc ternary superhydrides

2022 - NPJ COMPUTATIONAL MATERIALS
Lucrezi, Roman; Di Cataldo, Simone; von der Linden, Wolfgang; Boeri, Lilia; Heil, Christoph

First-principles search of hot superconductivity in La-X-H ternary hydrides

2022 - NPJ COMPUTATIONAL MATERIALS
DI CATALDO, Simone; von der Linden, Wolfgang; Boeri, Lilia

Ab initio molecular dynamics and materials design for embedded phase-change memory

2021 - NPJ COMPUTATIONAL MATERIALS
Sun, L.; Zhou, Y. -X.; Wang, X. -D.; Chen, Y. -H.; Deringer, V. L.; Mazzarello, R.; Zhang, W.

Reactive pathways toward parasitic release of singlet oxygen in metal-air batteries

2021 - NPJ COMPUTATIONAL MATERIALS
Pierini, Adriano; Brutti, Sergio; Bodo, Enrico

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