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Research
  1. Queen Mary University of London
  2. Research
  3. Publications

Publications: DR Ricardo Grau Crespo

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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, Fleitmann D ( 2021 ) . Sulfate and Molybdate Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics . ACS Earth and Space Chemistry
Grau-Crespo R, Aziz A, Collins AW, Crespo-Otero R, Hernández NC, Rodriguez-Albelo LM, Ruiz-Salvador AR ( 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 ) 16012 - 16012 .
Grau-Crespo R, Aziz A, Collins AW, Hernández NC, Rodriguez-Albelo LM, Hamad S ( 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
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