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Journal Articles
- 2021
[j7]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:
AutoMeKin2021: An open-source program for automated reaction discovery. J. Comput. Chem. 42(28): 2036-2048 (2021)- 2018
- [j6]Aurelio Rodríguez, Roberto Rodríguez-Fernández, Saulo A. Vázquez, George L. Barnes, James J. P. Stewart, Emilio Martínez-Núñez:
tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics. J. Comput. Chem. 39(23): 1922-1930 (2018) - 2015
- [j5]Matthew J. Harvey, Nicholas J. Mason, Andrew McLean, Peter Murray-Rust, Henry S. Rzepa, James J. P. Stewart:
Standards-based curation of a decade-old digital repository dataset of molecular information. J. Cheminformatics 7: 43:1-43:14 (2015) - 2006
- [j4]Gerd Bruno Rocha, Ricardo Oliveira Freire, Alfredo Mayall Simas, James J. P. Stewart:
RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I. J. Comput. Chem. 27(10): 1101-1111 (2006) - 1998
- [j3]James J. P. Stewart:
Symmetry groups for unit cells in solids. J. Comput. Chem. 19(2): 168-180 (1998) - 1990
- [j2]James J. P. Stewart:
MOPAC: A semiempirical molecular orbital program. J. Comput. Aided Mol. Des. 4(1): 1-103 (1990) - 1989
- [j1]James J. P. Stewart:
Example of the advantage of the BFGS geometry optimizer over the DFP. Comput. Chem. 13(2): 157-158 (1989)
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