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QM/MM calculations with deMon2k.
Salahub DR, Noskov SY, Lev B, Zhang R, Ngo V, Goursot A, Calaminici P, Köster AM, Alvarez-Ibarra A, Mejía-Rodríguez D, Řezáč J, Cailliez F, de la Lande A. Salahub DR, et al. Among authors: alvarez ibarra a. Molecules. 2015 Mar 16;20(3):4780-812. doi: 10.3390/molecules20034780. Molecules. 2015. PMID: 25786164 Free PMC article. Review.
Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review.
de la Lande A, Alvarez-Ibarra A, Hasnaoui K, Cailliez F, Wu X, Mineva T, Cuny J, Calaminici P, López-Sosa L, Geudtner G, Navizet I, Garcia Iriepa C, Salahub DR, Köster AM. de la Lande A, et al. Among authors: alvarez ibarra a. Molecules. 2019 Apr 26;24(9):1653. doi: 10.3390/molecules24091653. Molecules. 2019. PMID: 31035516 Free PMC article. Review.
Variational Density Fitting with a Krylov Subspace Method.
Pedroza-Montero JN, Morales JL, Geudtner G, Álvarez-Ibarra A, Calaminici P, Köster AM. Pedroza-Montero JN, et al. Among authors: alvarez ibarra a. J Chem Theory Comput. 2020 May 12;16(5):2965-2974. doi: 10.1021/acs.jctc.9b01212. Epub 2020 Apr 20. J Chem Theory Comput. 2020. PMID: 32223134