Molecule superstructures for computer-aided molecular and process design
Philipp Rehner, Johannes Schilling, André Bardow
Abstract
A molecular design approach that incorporates the structural information of molecules to unlock property models beyond group contribution methods.
Topics & Concepts
Process (computing)Property (philosophy)MoleculeComputer scienceChemistryProgramming languageOrganic chemistryEpistemologyPhilosophyPhase Equilibria and ThermodynamicsProcess Optimization and IntegrationChemical Thermodynamics and Molecular Structure