Dr Ricardo Grau-Crespo
FRSC, FHEA

 

All Publications

2025

  • Zinc depletion at the ZnFe2O4 (111) single crystal surface: X-ray spectroscopy experiments and computer simulations
    Hall 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 solutions
    Grau-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 liquids
    Towers 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 modeling
    Antunes 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 learning
    Antunes 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 perovskites
    Grover 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 Principles
    Grover 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 Dynamics
    Midgley 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 Frameworks
    Grau-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 Frameworks
    Grau-Crespo R, Aziz A, Collins AW, Hernández NC, Rodriguez-Albelo LM, Hamad S
    Angewandte Chemie International Edition 
    01-11-2016