Graeme M. Day

University of Southampton — United Kingdom

Materials Science · Physical Sciences

68h-index14.9kcitations495works6.72yr avg
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Research Topics

X-ray Diffraction in Crystallography(264), Crystallization and Solubility Studies(256), Crystallography and molecular interactions(137), Machine Learning in Materials Science(75), Computational Drug Discovery Methods(46)

Publications495 total

A Computational Study of Organic Molecular Crystals for Photocatalytic Water Splitting
ArXiv.org·2026Open Access
A Computational Study of Organic Molecular Crystals for Photocatalytic Water Splitting
arXiv (Cornell University)·2026Open Access
Crystal Structure Prediction for Aprotic Ionic Liquids – Searching for the Unknown
Crystal Growth & Design·2026Open Access
Author response for "From Crystal Structure Prediction to Polymorphic Behaviour: Monte Carlo Threshold Mapping of Crystal Energy Landscapes"
2026
From crystal structure prediction to polymorphic behaviour: Monte Carlo threshold mapping of crystal energy landscapes
Chemical Science·2026· 1 citedOpen Access
Fast Prediction of Complex Molecular Crystals by Sensible Selection of Asymmetric Units
2025Open Access
Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation
Nature Communications·2025Open Access
Can machine learning predict the space group preference of organic molecules?
2025Open Access
From Crystal Structure Prediction to Polymorphic Behaviour: Monte Carlo Threshold Mapping of Crystal Energy Landscapes
2025Open Access
Chalcogen Bonding as a Design Paradigm for Functional Materials
2025
An Adapted Similarity Kernel and Generalized Convex Hull for Molecular Crystal Structure Prediction
Crystal Growth & Design·2025· 1 citedOpen Access
The Monte Carlo threshold algorithm applied to crystal structure prediction landscapes of polycyclic aromatic hydrocarbons
2025Open Access
Polar Triptycene-Based Nonmetal Organic Frameworks Show Enhanced Hydrogen Adsorption
Journal of the American Chemical Society·2025· 2 citedOpen Access
Continuous invariant-based asymmetries of periodic crystals quantify deviations from higher symmetry
arXiv (Cornell University)·2025Open Access
A Permanently Porous Chalcogen-Bonded Organic Framework with an Unprecedented Ensemble of Adsorption, Assembly, Dynamics, and Electronic Properties
2025
An Adapted Similarity Kernel and Generalised Convex Hull for Molecular Crystal Structure Prediction
2025Open Access
An Adapted Similarity Kernel and Generalised Convex Hull for Molecular Crystal Structure Prediction
2025Open Access
Nonmetal Organic Frameworks Exhibit High Proton Conductivity
Journal of the American Chemical Society·2025· 22 citedOpen Access
Author response for "A Universal Foundation Model for Transfer Learning in Molecular Crystals"
2025
Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation
2025· 2 citedOpen Access
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Frequent Co-authors

William Jones(11), Sarah L. Price(9), Andrew I. Cooper(9), Tomislav Friščić(6), Samantha Y. Chong(6), Marc A. Little(6), Tom Hasell(5), P.G. Karamertzanis(5), Josh E. Campbell(4), Bouke P. van Eijck(4), Julio C. Facelli(4), Marta B. Ferraro(4), Frank J. J. Leusen(4), Jonas Nyman(4), Constantinos C. Pantelides(4), Angeles Pulido(4), Jack Yang(4), Kim E. Jelfs(4), Dave J. Adams(4), Rob Clowes(4)