An open source COSMO-RS implementation and parameterization supporting the efficient implementation of multiple segment descriptors
Thomas Gerlach, Simon Müller, Andrés González de Castilla, Ирина Смирнова
Topics & Concepts
WorkflowCOSMO-RSChemistrySolvationOpen sourceWork (physics)Range (aeronautics)Charge (physics)Nonlinear systemConductorCode (set theory)SoftwareStatistical physicsComputer scienceMoleculeThermodynamicsDatabasePhysicsQuantum mechanicsProgramming languageAerospace engineeringSet (abstract data type)BiochemistryMathematicsIonic liquidOrganic chemistryCatalysisEngineeringGeometrySpectroscopy and Quantum Chemical StudiesMachine Learning in Materials ScienceAdvanced Chemical Physics Studies