Spectroscopic Probe Molecule Selection Using Quantum Theory, First-Principles Calculations, and Machine Learning
Joshua L. Lansford, Dionisios G. Vlachos
Abstract
spectra, computed from DFT, which regress surface binding-type and generalized coordination number, outperform those trained using CO and NO spectra. A python package, pDOS_overlap, for implementing the electron density-based analysis on any combination of adsorbates and materials, is also made available.
Topics & Concepts
Density functional theoryAtomic orbitalMolecular orbitalOrbital overlapChemical physicsMoleculeChemistryComputational chemistryMolecular physicsMaterials sciencePhysicsElectronQuantum mechanicsOrganic chemistryMachine Learning in Materials ScienceElectrochemical Analysis and ApplicationsComputational Drug Discovery Methods