Data-driven modeling of S<sub>0</sub> → S<sub>1</sub> excitation energy in the BODIPY chemical space: High-throughput computation, quantum machine learning, and inverse design.
Amit Gupta, Sabyasachi Chakraborty, Debashree Ghosh, Raghunathan Ramakrishnan
Abstract
) molecules is demonstrated by inverse-designing candidates with desired target excitation energies.
Topics & Concepts
BODIPYExcitationComputer scienceChemical spaceDensity functional theoryThroughputAlgorithmComputational sciencePhysicsComputational chemistryChemistryQuantum mechanicsFluorescenceTelecommunicationsDrug discoveryBiochemistryWirelessLuminescence and Fluorescent MaterialsNanoplatforms for cancer theranosticsAdvanced biosensing and bioanalysis techniques