Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory.
Ayush K. NarsariaJordi PoaterCélia Fonseca GuerraAndreas W. EhlersKoop LammertsmaF. Matthias BickelhauptPublished in: J. Comput. Chem. (2018)