Computersimulation von Neutronenstreuexperimenten an molekularen Flüssigkeiten am Beispiel von Dichlormethan. - Gerald R. Kneller (1988)

nMoldyn: A program package for a neutron scattering oriented analysis of molecular dynamics simulations. - Tomasz Róg; Krzysztof Murzyn; Konrad Hinsen; Gerald R. Kneller (J. Comput. Chem., 2003)

Linear prediction of force time series to accelerate molecular dynamics simulations. - Branislav Brutovsky; Gerald R. Kneller (Comput. Phys. Commun., 2005)

Comment on Using quaternions to calculate RMSD [J. Comp. Chem. 25, 1849 (2004)]. - Gerald R. Kneller (J. Comput. Chem., 2005)

Comment on "Fast determination of the optimal rotational matrix for macromolecular superpositions" [J. Comp. Chem. 31 1561 (2010)]. - Gerald R. Kneller (J. Comput. Chem., 2011)

nMoldyn 3: Using task farming for a parallel spectroscopy-oriented analysis of molecular dynamics simulations. - Konrad Hinsen; Eric Pellegrini; Slawomir Stachura; Gerald R. Kneller (J. Comput. Chem., 2012)