Protonation enthalpies in fluorosulfonic acid using ab initio self-consistent reaction field theory. - Nathan J. Harris; Tomohiko Ohwada; Koop Lammertsma (J. Comput. Chem., 1998)

Substituent effects on the optical properties of naphthalenediimides: A frontier orbital analysis across the periodic table. - R. Joshua Mulder; Célia Fonseca Guerra; J. Chris Slootweg; Koop Lammertsma; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2016)

A quantitative analysis of light-driven charge transfer processes using voronoi partitioning of time dependent DFT-derived electron densities. - Jeroen Rombouts; Andreas W. Ehlers; Koop Lammertsma (J. Comput. Chem., 2017)

Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory. - Ayush K. Narsaria; Jordi Poater; Célia Fonseca Guerra; Andreas W. Ehlers; Koop Lammertsma; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2018)

Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides. - Ayush K. Narsaria; Julian D. Ruijter; Trevor A. Hamlin; Andreas W. Ehlers; Célia Fonseca Guerra; Koop Lammertsma; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2020)