Dr Ricardo Grau-Crespo
FRSC, FHEA

 

All Publications

2026

  • Thermodynamic Stability and Hydrogen Bonds in Mixed Halide Perovskites
    Camayo-Gutierrez L, Ubeda J, Montero-Alejo AL, Grau-Crespo R, Menéndez-Proupin E
    The Journal of Physical Chemistry Letters, American Chemical Society (Acs) 
    09-04-2026
  • Inversion of the Impedance Response Towards Physical Parameter Extraction Using Interpretable Machine Learning
    Nabil M, Grau I, Grau‐Crespo R, Hamad S, Anta JA
    Advanced Energy Materials, Wiley 
    26-03-2026
  • Sample-efficient active learning for materials informatics using integrated posterior variance
    Issa R, Hamad S, Grau-Crespo R, Awad E, Sparks TD
    Computational Materials Science, Elsevier vol. 267 
    01-03-2026
  • 2026 roadmap toward sustainable thermoelectrics
    Bos J-WG, Mohanty T, Sparks TD, Xie W, Weidenkaff A, Grasso S, Zhang R, Reece MJ et al.
    Journal of Physics Energy, IOP Publishing vol. 8 (1) 
    25-02-2026
  • Interface chemistry and particle size distribution effects on the specific heat capacity of nanofluids
    Carrillo-Berdugo I, Grau-Crespo R, Navas J
    Materials & Design, Elsevier vol. 262 
    01-02-2026

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, Grau-Crespo R
    Acs Earth and Space Chemistry, American Chemical Society (Acs) vol. 5 (8), 2066-2073.  
    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, Crespo‐Otero R, Hernández NC, Rodriguez‐Albelo LM, Ruiz‐Salvador AR, Hamad S
    Angewandte Chemie International Edition, Wiley vol. 55 (52) 
    21-12-2016
  • 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, Crespo‐Otero R, Hernández NC, Ruiz‐Salvador AR
    Angewandte Chemie International Edition, Wiley vol. 55 (52), 16012-16016.  
    15-11-2016