514 citations · 1.8k across the 26 of their papers we have counts for
26 papers
Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
Xing Wang, Edan Bainglass, Miki Bonacci +23
Despite the wide availability of density functional theory (DFT) codes, their adoption by the broader materials science community remains limited due to challenges such as software…
Understanding the irreversible lithium loss in silicon anodes using multi-edge X-ray scattering analysis
Michael A. Hernandez Bertran, Diana Zapata Dominguez, Christopher Berhaut +10
During the first charge-discharge cycle, silicon-based batteries show an important capacity loss because of the formation of the solid electrolyte interphase (SEI) and morphologica…
A fundamental correlative spectroscopic study on LixNiO2 and NaNiO2
Quentin Jacquet, Nataliia Mozhzhukhina, Peter N. O. Gillespie +14
The intimate correlation between the local atomic arrangement and electronic states in Li-ion battery cathode materials plays a crucial role in determining their electrochemical pr…
Excited-state normal-modes analysis: the case of porphyrins
Pavel Rukin, Deborah Prezzi, Carlo Andrea Rozzi
Excited state normal modes analysis is systematically applied to investigate and compare relaxation and internal conversion dynamics of a free-base porphyrin with a novel functiona…
Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows
Miki Bonacci, Junfeng Qiao, Nicola Spallanzani +6
The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired p…
Black Phosphorus n-type doping by Cu: a microscopic surface investigation
Abhishek Kumar, Francesca Telesio, Deborah Prezzi +8
We study surface charge transfer doping of exfoliated black phosphorus (bP) flakes by copper using scanning tunneling microscopy (STM) and spectroscopy (STS) at room temperature. T…