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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: koster am. Molecules. 2015 Mar 16;20(3):4780-812. doi: 10.3390/molecules20034780. Molecules. 2015. PMID: 25786164 Free PMC article. Review.
Parallelization of the deMon2k code.
Geudtner G, Janetzko F, Köster AM, Vela A, Calaminici P. Geudtner G, et al. Among authors: koster am. J Comput Chem. 2006 Mar;27(4):483-90. doi: 10.1002/jcc.20361. J Comput Chem. 2006. PMID: 16435308
2-[(R-phenyl)amine]-1,4-naphthalendiones as photosystem I electron acceptors: structure-activity relationship of m- and p-PAN compounds with QSAR analysis.
King-Díaz B, Macías-Ruvalcaba NA, Aguilar-Martínez M, Calaminici P, Köster AM, Gómez-Sandoval Z, Reveles JU, Lotina-Hennsen B. King-Díaz B, et al. Among authors: koster am. J Photochem Photobiol B. 2006 May 1;83(2):105-13. doi: 10.1016/j.jphotobiol.2005.11.012. Epub 2006 Feb 2. J Photochem Photobiol B. 2006. PMID: 16458013
Separation of sigma and pi energies.
Köster AM, Calaminici P, Geudtner G, Gómez-Sandoval Z. Köster AM, et al. J Phys Chem A. 2005 Feb 17;109(6):1257-9. doi: 10.1021/jp045636h. J Phys Chem A. 2005. PMID: 16833437
Robust and efficient density fitting.
Domínguez-Soria VD, Geudtner G, Morales JL, Calaminici P, Köster AM. Domínguez-Soria VD, et al. Among authors: koster am. J Chem Phys. 2009 Sep 28;131(12):124102. doi: 10.1063/1.3216476. J Chem Phys. 2009. PMID: 19791847
83 results