Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis. - Marcus Elstner; Qiang Cui; Petra Munih; Efthimios Kaxiras; Thomas Frauenheim; Martin Karplus (J. Comput. Chem., 2003)

Computational photochemistry of retinal proteins. - Marius Wanko; Michael Hoffmann 006; Thomas Frauenheim; Marcus Elstner (J. Comput. Aided Mol. Des., 2006)

Rotamer decomposition and protein dynamics: Efficiently analyzing dihedral populations from molecular dynamics. - Hiroshi C. Watanabe; Marcus Elstner; Thomas Steinbrecher (J. Comput. Chem., 2013)

Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules. - Maja Gruden; Ljubica Andjeklovic; Akkarapattiakal Kuriappan Jissy; Stepan Stepanovic; Matija Zlatar; Qiang Cui; Marcus Elstner (J. Comput. Chem., 2017)

Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model. - Milena Vujovic; Mioy Huynh; Sebastian Steiner; Pablo García-Fernández; Marcus Elstner; Qiang Cui; Maja Gruden (J. Comput. Chem., 2019)

Geometry dependence of excitonic couplings and the consequences for configuration-space sampling. - Nils Schieschke; Beatrix M. Bold; Philipp M. Dohmen; Daniel Wehl; Marvin Hoffmann; Andreas Dreuw; Marcus Elstner; Sebastian Höfener (J. Comput. Chem., 2021)