R. Grau‐Crespo

activity

20092026

most citedVacancy ordering and electronic structure of gamma-Fe2O3 (maghemite): a theoretical investigation

204 citations · 978 across the 32 of their papers we have counts for

collaborators

Showing 2021Show all

2 papers · 1 filter

cond-mat.mtrl-sci2021★ 14 cited

Mixed-anion mixed-cation perovskite (FAPbI $_{3}$ ) $_{0.875}$ (MAPbBr $_{3}$ ) $_{0.125}$ : an ab-initio molecular dynamics study

Eduardo Menéndez-Proupin, Shivani Grover, Ana L. Montero-Alejo +3

Mixed-anion mixed-cation perovskites with (FAPbI $_{3}$ ) $_{1 - x}$ (MAPbBr $_{3}$ ) $_{x}$ composition have allowed record efficiencies in photovoltaic solar cells, but their atomic-scale behav…

cond-mat.mtrl-sci2021

Distributed Representations of Atoms and Materials for Machine Learning

Luis M. Antunes, Ricardo Grau-Crespo, Keith T. Butler

The use of machine learning is becoming increasingly common in computational materials science. To build effective models of the chemistry of materials, useful machine-based repres…

Mixed-anion mixed-cation perovskite (FAPbI3​)0.875​(MAPbBr3​)0.125​: an ab-initio molecular dynamics study

Distributed Representations of Atoms and Materials for Machine Learning

Mixed-anion mixed-cation perovskite (FAPbI $_{3}$ ) $_{0.875}$ (MAPbBr $_{3}$ ) $_{0.125}$ : an ab-initio molecular dynamics study