Approximate molecular electrostatic potentials from semiempirical wavefunctions. - Matthias Krack; Andreas M. Köster; Karl Jug (J. Comput. Chem., 1997)

Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles. - Matthew J. McGrath; J. Ilja Siepmann; I-Feng W. Kuo; Christopher J. Mundy; Joost VandeVondele; Michiel Sprik; Jürg Hutter; Fawzi Mohamed; Matthias Krack; Michele Parrinello (Comput. Phys. Commun., 2005)

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. - Joost VandeVondele; Matthias Krack; Fawzi Mohamed; Michele Parrinello; Thomas Chassaing; Jürg Hutter (Comput. Phys. Commun., 2005)

Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. - Patrick Müller; Kristof Karhan; Matthias Krack; Uwe Gerstmann; Wolf Gero Schmidt; Matthias Bauer; Thomas D. Kühne (J. Comput. Chem., 2019)