New QSPR molecular descriptors based on low-cost quantum chemistry computations using DFT/COSMO approach
Vladimı́r Dohnal
Topics & Concepts
Quantitative structure–activity relationshipCOSMO-RSQuantum chemicalQuantum chemistryComputationComputational chemistryQuantumChemistryComputer scienceOrganic chemistryAlgorithmPhysicsMoleculeQuantum mechanicsStereochemistryCatalysisIonic liquidSupramolecular chemistryComputational Drug Discovery MethodsVarious Chemistry Research TopicsMolecular spectroscopy and chirality