Computergestützte, deduktive Suche nach neuen Reaktionen und deren experimentelle Realisierung. - Rainer Herges (1984)

Reaction planning: prediction of new organic reactions. - Rainer Herges (J. Chem. Inf. Comput. Sci., 1990)

Automatic interpretation of infrared spectra: recognition of aromatic substitution patterns using neural networks. - U. M. Weigel; Rainer Herges (J. Chem. Inf. Comput. Sci., 1992)

Coarctate transition states: the discovery of a reaction principle. - Rainer Herges (J. Chem. Inf. Comput. Sci., 1994)

Prediction of Chromatographic Retention Values (RM) and Partition Coefficients (log Poct) Using a Combination of Semiempirical Self-Consistent Reaction Field Calculations and Neural Networks. - Jörg Grunenberg; Rainer Herges (J. Chem. Inf. Comput. Sci., 1995)

The existence of secondary orbital interactions. - Chaitanya S. Wannere; Ankan Paul; Rainer Herges; Kendall N. Houk; Henry F. Schaefer III; Paul von Ragué Schleyer (J. Comput. Chem., 2007)