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Nature Communications|December 6, 2024
Crystal structure generation with autoregressive large language modelingLuis M Antunes, Keith T Butler, Ricardo Grau-CrespoThe Journal of Physical Chemistry Letters|May 25, 2021
Bandgap Engineering in the Configurational Space of Solid Solutions via Machine Learning: (Mg,Zn)O Case StudyScott D Midgley, Said Hamad, Keith T Butler, et al.Materials Horizons|December 6, 2021
Tilt and shift polymorphism in molecular perovskitesStefan Burger, Shivani Grover, Keith T Butler, et al.Journal of Physics. Condensed Matter : an Institute of Physics Journal|August 5, 2011
The interplay between dopants and oxygen vacancies in the magnetism of V-doped TiO2Ricardo Grau-Crespo, Udo SchwingenschlöglThe Journal of Chemical Physics|October 23, 2012
Density functional theory study of rutile VO2 surfacesThomas A Mellan, Ricardo Grau-CrespoThe Journal of Chemical Physics|January 4, 2024
Probing the thermal resistance of solid-liquid interfaces in nanofluids with molecular dynamicsIván Carrillo-Berdugo, Javier Navas, Ricardo Grau-CrespoPhysical Chemistry Chemical Physics : PCCP|April 19, 2011
Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble modelMatthew Habgood, Ricardo Grau-Crespo, Sarah L PricePhysical Chemistry Chemical Physics : PCCP|March 21, 2023
Thermodynamic analysis of the interaction between metal vacancies and hydrogen in bulk CuVasileios Fotopoulos, Ricardo Grau-Crespo, Alexander L ShlugerThe Journal of Physical Chemistry. B|October 21, 2011
Mixing thermodynamics of the calcite-structured (Mn,Ca)CO3 solid solution: a computer simulation studyQi Wang, Ricardo Grau-Crespo, Nora H de LeeuwPhysical Chemistry Chemical Physics : PCCP|March 27, 2019
Double-well potential energy surface in the interaction between h-BN and Ni(111)Jorge Ontaneda, Francesc Viñes, Francesc Illas, et al.Pageof 10