Skip to main content
Research
  1. Queen Mary University of London
  2. Research
  3. Publications

Publications: DR Ricardo Grau Crespo

Back to Search
Camayo-Gutierrez L, Ubeda J, Montero-Alejo AL, Grau-Crespo R, Menéndez-Proupin E ( 2026 ) . Thermodynamic Stability and Hydrogen Bonds in Mixed Halide Perovskites . The Journal of Physical Chemistry Letters vol. 17 , ( 16 ) 4755 - 4763 .
Nabil M, Grau I, Grau‐Crespo R, Hamad S, Anta JA ( 2026 ) . Inversion of the Impedance Response Towards Physical Parameter Extraction Using Interpretable Machine Learning . Advanced Energy Materials vol. 16 , ( 20 )
Issa R, Hamad S, Grau-Crespo R, Awad E, Sparks TD ( 2026 ) . Sample-efficient active learning for materials informatics using integrated posterior variance . Computational Materials Science vol. 267 ,
Bos J-WG, Mohanty T, Sparks TD, Xie W, Weidenkaff A, Grasso S, Zhang R, Reece MJ et al. ( 2026 ) . 2026 roadmap toward sustainable thermoelectrics . Journal of Physics Energy vol. 8 , ( 1 )
Carrillo-Berdugo I, Grau-Crespo R, Navas J ( 2026 ) . Interface chemistry and particle size distribution effects on the specific heat capacity of nanofluids . Materials & Design vol. 262 ,
Hall CA, Grinter DC, Sandemann J, Iversen BB, Bennett RA, Held G, Grau-Crespo R, Ferrer P ( 2025 ) . Zinc depletion at the ZnFe2O4 (111) single crystal surface: X-ray spectroscopy experiments and computer simulations . Applied Surface Science vol. 713 ,
Grau-Crespo R, Hamad S, Balestra SRG, Issa R, Sparks TD, Fernandes A, Griffiths BL, Moran RF et al. ( 2025 ) . Capturing local compositional fluctuations in NMR modelling of solid solutions . Chemical Science vol. 16 , ( 41 ) 19357 - 19369 .
Towers Tompkins FK, Gousseva E, Bennett RA, Grau-Crespo R, Lovelock KRJ ( 2025 ) . Core-level binding energies describe electrostatic potentials at nuclei for ionic liquids . Physical Chemistry Chemical Physics vol. 27 , ( 41 ) 22004 - 22012 .
Antunes LM, Butler KT, Grau-Crespo R ( 2024 ) . Crystal structure generation with autoregressive large language modeling . Nature Communications vol. 15 , ( 1 )
Antunes LM, Butler KT, Grau-Crespo R ( 2023 ) . Predicting thermoelectric transport properties from composition with attention-based deep learning . Machine Learning: Science and Technology vol. 4 , ( 1 )
Grover S, Burger S, Butler KT, Hemmer K, Vervoorts P, Kieslich G, Grau-Crespo R ( 2023 ) . Tuning the mechanical properties of dicyanamide-based molecular perovskites . CrystEngComm vol. 25 , ( 23 ) 3439 - 3444 .
Grover S, Butler KT, Waghmare UV, Grau‐Crespo R ( 2022 ) . Co‐Substituted BiFeO3: Electronic, Ferroelectric, and Thermodynamic Properties from First Principles . Advanced Theory and Simulations vol. 6 , ( 10 )
Midgley SD, Di Tommaso D, Grau-Crespo R ( 2021 ) . Sulfate and Molybdate Incorporation at the Calcite–Water Interface: Insights from Ab Initio Molecular Dynamics . ACS Earth and Space Chemistry vol. 5 , ( 8 ) 2066 - 2073 .
Moss B, Wang Q, Butler KT, Grau-Crespo R, Selim S, Regoutz A, Hisatomi T, Godin R et al. ( 2021 ) . Linking in situ charge accumulation to electronic structure in doped SrTiO3 reveals design principles for hydrogen-evolving photocatalysts . Nature Materials vol. 20 , ( 4 ) 511 - 517 .
Grau‐Crespo R, Aziz A, Crespo‐Otero R, Hernández NC, Rodriguez‐Albelo LM, Ruiz‐Salvador AR, Hamad S ( 2016 ) . Frontispiece: Modelling a Linker Mix‐and‐Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks . Angewandte Chemie International Edition vol. 55 , ( 52 )
Grau‐Crespo R, Aziz A, Collins AW, Crespo‐Otero R, Hernández NC, Ruiz‐Salvador AR ( 2016 ) . Modelling a Linker Mix‐and‐Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks . Angewandte Chemie International Edition vol. 55 , ( 52 ) 16012 - 16016 .
Back to Search