Electro-optical and charge transport properties of chalcone derivatives using a dual approach from molecule to material level simulations
Rao Aqil Shehzad, Shabbir Muhammad, Aijaz Rasool Chaudhry, Soichi Ito, Javed Iqbal, Muhammad Khalid, Zouhaier Aloui, Hong‐Liang Xu
Topics & Concepts
ChemistryDensity functional theoryChalconeDielectricPeriodic boundary conditionsElectronic structureElectronAbsorption (acoustics)Computational chemistryMolecular physicsOptoelectronicsBoundary value problemOrganic chemistryOpticsMaterials sciencePhysicsQuantum mechanicsMathematicsMathematical analysisNonlinear Optical Materials ResearchOrganic Electronics and PhotovoltaicsMolecular Junctions and Nanostructures