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Chemical Science|June 14, 2021
Evolutionary chemical space exploration for functional materials: computational organic semiconductor discoveryChi Y Cheng, Josh E Campbell, 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 DayChemistry (Weinheim an Der Bergstrasse, Germany)|August 30, 2008
Towards prediction of stoichiometry in crystalline multicomponent complexesAurora J Cruz-Cabeza, Graeme M Day, William JonesPhysical Chemistry Chemical Physics : PCCP|June 15, 2011
Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepineAurora J Cruz-Cabeza, Graeme M Day, William JonesFaraday Discussions|November 20, 2014
Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry?Peter J Bygrave, David H Case, Graeme M DayActa Crystallographica. Section B, Structural Science|September 28, 2005
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetamHarriott Nowell, Sarah L PriceThe Journal of Physical Chemistry. A|September 4, 2020
Multifidelity Statistical Machine Learning for Molecular Crystal Structure PredictionOlga Egorova, Roohollah Hafizi, David C Woods, et al.Crystal Growth & Design|November 11, 2016
Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift PredictionsJoshua D Hartman, Graeme M Day, Gregory J O BeranFaraday 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 DayPhysical Review. E|December 23, 2022
Densest plane group packings of regular polygonsMiloslav Torda, John Y Goulermas, Vitaliy Kurlin, et al.Pageof 17