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Physical Chemistry Chemical Physics : PCCP|November 5, 2016
Modelling temperature-dependent properties of polymorphic organic molecular crystalsJonas Nyman, Graeme M DayPhysical Chemistry Chemical Physics : PCCP|May 28, 2016
Accurate force fields and methods for modelling organic molecular crystals at finite temperaturesJonas Nyman, Orla Sheehan Pundyke, Graeme M DayChemistry (Weinheim an Der Bergstrasse, Germany)|January 24, 2017
Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental 129 Xe NMR SpectroscopyMarcin Selent, Jonas Nyman, Juho Roukala, 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 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 DayJournal of the American Chemical Society|December 25, 2003
A nonempirical anisotropic atom-atom model potential for chlorobenzene crystalsGraeme M Day, Sarah L PriceAdvanced Materials (Deerfield Beach, Fla.)|December 6, 2017
Energy-Structure-Function Maps: Cartography for Materials DiscoveryGraeme M Day, Andrew I CooperPageof 11