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Faraday Discussions|September 20, 2024
Predictive crystallography at scale: mapping, validating, and learning from 1000 crystal energy landscapesChristopher R Taylor, Patrick W V Butler, Graeme M DayProceedings of the National Academy of Sciences of the United States of America|May 30, 2023
Reducing overprediction of molecular crystal structures via threshold clusteringPatrick W V Butler, Graeme M DayThe Journal of Physical Chemistry. A|January 26, 2024
Machine-Learned Potentials by Active Learning from Organic Crystal Structure Prediction LandscapesPatrick W V Butler, Roohollah Hafizi, Graeme M DayCrystal Growth & Design|February 16, 2018
Evaluating the Energetic Driving Force for Cocrystal FormationChristopher R Taylor, Graeme M DayJournal of the American Chemical Society|September 8, 2020
Minimizing Polymorphic Risk through Cooperative Computational and Experimental ExplorationChristopher R Taylor, Matthew T Mulvee, Domonkos S Perenyi, et al.Angewandte Chemie (International Ed. in English)|September 25, 2018
Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-CrystalsLuc M LeBlanc, Stephen G Dale, Christopher R Taylor, et al.Journal of Chemical Theory and Computation|February 2, 2021
Exploration and Optimization in Crystal Structure Prediction: Combining Basin Hopping with Quasi-Random SamplingShiyue Yang, Graeme M DayJournal of Chemical Theory and Computation|June 9, 2026
Fast Molecular Crystal Structure Prediction Using Sampling by Analogy to Previously Predicted LandscapesJennie Martin, Graeme M DayPhysical Chemistry Chemical Physics : PCCP|November 5, 2016
Modelling temperature-dependent properties of polymorphic organic molecular crystalsJonas Nyman, Graeme M DayNature Communications|November 26, 2025
Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisationJay Johal, Graeme M DayPageof 11