Car-Parrinello simulations with a real space method. - Rochus Schmid (J. Comput. Chem., 2004)

Calculation of rotational partition functions by an efficient Monte Carlo importance sampling technique. - Maxim Tafipolsky; Rochus Schmid (J. Comput. Chem., 2005)

Ab initio parametrized MM3 force field for the metal-organic framework MOF-5. - Maxim Tafipolsky; Saeed Amirjalayer; Rochus Schmid (J. Comput. Chem., 2007)

QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input. - Louis Vanduyfhuys; Steven Vandenbrande; Toon Verstraelen; Rochus Schmid; Michel Waroquier; Veronique Van Speybroeck (J. Comput. Chem., 2015)

Solution of high order compact discretized 3D elliptic partial differential equations by an accelerated multigrid method. - Arcesio Castañeda Medina; Rochus Schmid (J. Comput. Appl. Math., 2019)

An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants. - Gunnar Schmitz; Özlem Yönder; Bastian Schnieder; Rochus Schmid; Christof Hättig (J. Comput. Chem., 2021)