A theoretical framework for the design of molecular crystal engines
Cameron Cook, Wangxiang Li, Brandon F. Lui, Thomas J. Gately, Rabih O. Al‐Kaysi, Leonard J. Mueller, Christopher J. Bardeen, Gregory J. O. Beran
Abstract
An approach for predicting photomechanical organic crystal engine performance is proposed based on first-principles crystal structure prediction and topochemical principles.
Topics & Concepts
Crystal (programming language)Materials scienceCrystal structureComputer scienceDesign elements and principlesChemistryCrystallographySoftware engineeringProgramming languageCrystallography and molecular interactionsPhotochromic and Fluorescence ChemistryOrganic Chemistry Cycloaddition Reactions