Example of the advantage of the BFGS geometry optimizer over the DFP. - James J. P. Stewart (Comput. Chem., 1989)

MOPAC: A semiempirical molecular orbital program. - James J. P. Stewart (J. Comput. Aided Mol. Des., 1990)

Symmetry groups for unit cells in solids. - James J. P. Stewart (J. Comput. Chem., 1998)

RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I. - Gerd Bruno Rocha; Ricardo Oliveira Freire; Alfredo Mayall Simas; James J. P. Stewart (J. Comput. Chem., 2006)

Standards-based curation of a decade-old digital repository dataset of molecular information. - Matthew J. Harvey; Nicholas J. Mason; Andrew McLean; Peter Murray-Rust; Henry S. Rzepa; James J. P. Stewart (J. Cheminformatics, 2015)

tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics. - Aurelio Rodríguez; Roberto Rodríguez-Fernández; Saulo A. Vázquez; George L. Barnes; James J. P. Stewart; Emilio Martínez-Núñez (J. Comput. Chem., 2018)

AutoMeKin2021: An open-source program for automated reaction discovery. - Emilio Martínez-Núñez; George L. Barnes; David R. Glowacki; Sabine Kopec; Daniel Peláez; Aurelio Rodríguez; Roberto Rodríguez-Fernández; Robin J. Shannon; James J. P. Stewart; Pablo G. Tahoces; Saulo A. Vázquez (J. Comput. Chem., 2021)