Analogy Powered by Prediction and Structural Invariants: Computationally Led Discovery of a Mesoporous Hydrogen-Bonded Organic Cage Crystal
Qiang Zhu, Jay Johal, Daniel E. Widdowson, Zhongfu Pang, Boyu Li, Christopher M. Kane, Vitaliy Kurlin, Graeme M. Day, Marc A. Little, Andrew I. Cooper
Abstract
. More broadly, this approach overcomes the difficulties in comparing predicted molecular crystals with varying lattice parameters, thus allowing for the systematic comparison of energy-structure landscapes for chemically dissimilar molecules.
Topics & Concepts
ChemistryCrystallizationMoleculeMesoporous materialCrystal (programming language)Hydrogen bondCrystal structureCrystallographyCrystal structure predictionChemical physicsCageCatalysisOrganic chemistryComputer scienceMathematicsCombinatoricsProgramming languageMetal-Organic Frameworks: Synthesis and ApplicationsCovalent Organic Framework ApplicationsMachine Learning in Materials Science