Dr Ricardo Grau-Crespo
Senior Lecturer of Computational Materials Science
School of Engineering and Materials Science
Queen Mary University of London
Queen Mary University of London
Research
computational materials science, machine learning, AI, materials informatics, energy materials
Publications
Publications of specific relevance to the Centre for Sustainable Engineering2025
Zinc depletion at the ZnFe2O4 (111) single crystal surface: X-ray spectroscopy experiments and computer simulationsHall CA Grinter DC Sandemann J Iversen BB Bennett RA Held G Grau-Crespo R Ferrer P
Applied Surface Science, Elsevier vol. 713
01-12-2025
Capturing local compositional fluctuations in NMR modelling of solid solutionsGrau-Crespo R Hamad S Balestra SRG Issa R Sparks TD Fernandes A Griffiths BL Moran RF et al.
Chemical Science, Royal Society of Chemistry (Rsc) vol. 16 (41), 19357-19369.
01-01-2025
Core-level binding energies describe electrostatic potentials at nuclei for ionic liquidsTowers Tompkins FK Gousseva E Bennett RA Grau-Crespo R Lovelock KRJ
Physical Chemistry Chemical Physics, Royal Society of Chemistry (Rsc) vol. 27 (41), 22004-22012.
01-01-2025
2024
Crystal structure generation with autoregressive large language modelingAntunes LM Butler KT Grau-Crespo R
Nature Communications, Springer Nature vol. 15 (1)
06-12-2024
2023
Predicting thermoelectric transport properties from composition with attention-based deep learningAntunes LM Butler KT Grau-Crespo R
Machine Learning: Science and Technology, Iop Publishing vol. 4 (1)
01-03-2023
Tuning the mechanical properties of dicyanamide-based molecular perovskitesGrover S Burger S Butler KT Hemmer K Vervoorts P Kieslich G Grau-Crespo R
Crystengcomm, Royal Society of Chemistry (Rsc) vol. 25 (23), 3439-3444.
01-01-2023
2022
Co‐Substituted BiFeO3: Electronic, Ferroelectric, and Thermodynamic Properties from First PrinciplesGrover S Butler KT Waghmare UV Grau‐Crespo R
Advanced Theory and Simulations, Wiley vol. 6 (10)
18-11-2022
2021
Sulfate and Molybdate Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular DynamicsMidgley SD Di Tommaso D Fleitmann D
Acs Earth and Space Chemistry
27-07-2021
2016
Frontispiece: Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate FrameworksGrau-Crespo R Aziz A Collins AW Crespo-Otero R Hernández NC Rodriguez-Albelo LM Ruiz-Salvador AR
Angewandte Chemie - International Edition vol. 55 (52), 16012-16012.
15-11-2016
Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate FrameworksGrau-Crespo R Aziz A Collins AW Hernández NC Rodriguez-Albelo LM Hamad S
Angewandte Chemie International Edition
01-11-2016
Grants
Grants of specific relevance to the Centre for Sustainable EngineeringTowards Structure Solving as a ServiceRicardo Grau-Crespo
£5,854 UK Research & Innovation
01-10-2025 - 31-03-2026
Grant Transfer - Concept and network development for thermochemical hydrogen productionRicardo Grau-Crespo
£15,874 British Council
01-01-2025 - 28-02-2026
Research Group
PhD Students
- Tom Ord
Modelling Electronic Structure in Disordered Semiconductors
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