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Journal of the American Chemical Society|December 25, 2003
A nonempirical anisotropic atom-atom model potential for chlorobenzene crystalsGraeme M Day, Sarah L PricePhysical Chemistry Chemical Physics : PCCP|July 8, 2010
Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentialsSarah L Price, Maurice Leslie, Gareth W A Welch, et al.The Journal of Chemical Physics|July 8, 2008
Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphsPanagiotis G Karamertzanis, Graeme M Day, Gareth W A Welch, 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 DayCrystal Growth & Design|May 11, 2026
Can Machine Learning Predict the Space Group Preference of Organic Molecules?Hannah Gittins, Graeme M DayCommunications Chemistry|January 25, 2023
Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithmShiyue Yang, Graeme M DayAdvanced Materials (Deerfield Beach, Fla.)|December 6, 2017
Energy-Structure-Function Maps: Cartography for Materials DiscoveryGraeme M Day, Andrew I CooperPageof 17