Agreement between experiment and hybrid DFT calculations for OH bond dissociation enthalpies in manganese complexes. - Marcus Lundberg; Per E. M. Siegbahn (J. Comput. Chem., 2005)

Understanding cross-boundary events in ONIOM QM: QM' calculations. - Marcus Lundberg (J. Comput. Chem., 2012)

Comment on "Density functional theory study of 1, 2-dioxetanone decomposition in condensed phase". - Daniel Roca-Sanjuán; Marcus Lundberg; David A. Mazziotti; Roland Lindh (J. Comput. Chem., 2012)

Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra. - Rahul V. Pinjari; Mickaël G. Delcey; Meiyuan Guo; Michael Odelius; Marcus Lundberg (J. Comput. Chem., 2016)

Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions. - Mickaël G. Delcey; Lasse Kragh Sørensen; Morgane Vacher; Rafael C. Couto; Marcus Lundberg (J. Comput. Chem., 2019)

Hydrolysis of chemically distinct sites of human serum albumin by polyoxometalate: A hybrid QM/MM (ONIOM) study. - Vindi M. Jayasinghe-Arachchige; Qiaoyu Hu; Gaurav Sharma; Thomas J. Paul; Marcus Lundberg; David Quiñonero; Tatjana N. Parac-Vogt; Rajeev Prabhakar (J. Comput. Chem., 2019)