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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: calaminici p. Molecules. 2019 Apr 26;24(9):1653. doi: 10.3390/molecules24091653. Molecules. 2019. PMID: 31035516 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: calaminici p. 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: calaminici p. 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. Among authors: calaminici p. 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: calaminici p. J Chem Phys. 2009 Sep 28;131(12):124102. doi: 10.1063/1.3216476. J Chem Phys. 2009. PMID: 19791847
On the ground state of Pd13.
Köster AM, Calaminici P, Orgaz E, Roy DR, Reveles JU, Khanna SN. Köster AM, et al. Among authors: calaminici p. J Am Chem Soc. 2011 Aug 10;133(31):12192-6. doi: 10.1021/ja203889r. Epub 2011 Jul 18. J Am Chem Soc. 2011. PMID: 21711047
57 results