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Analytical method for the representation of atoms-in-molecules densities.
Rico JF, López R, Ramírez G, Ema I, Ludeña EV. Rico JF, et al. Among authors: ramirez g. J Comput Chem. 2004 Aug;25(11):1355-63. doi: 10.1002/jcc.20064. J Comput Chem. 2004. PMID: 15185329
We present analytic refinements and applications of the deformed atomic densities method [Fernandez Rico, J.; Lopez, R.; Ramirez, G. J Chem Phys 1999, 110, 4213-4220]. In this method the molecular electron density is partitioned into atomic contributions, using a mi …
We present analytic refinements and applications of the deformed atomic densities method [Fernandez Rico, J.; Lopez, R.; Ramirez, …
Chemical Notions from the Electron Density.
Rico JF, López R, Ema I, Ramírez G. Rico JF, et al. Among authors: ramirez g. J Chem Theory Comput. 2005 Nov;1(6):1083-95. doi: 10.1021/ct0500951. J Chem Theory Comput. 2005. PMID: 26631652
As this behavior has been long rationalized in terms of the basic concepts of empirical structural chemistry, a direct link between both approaches is searched for by using the exact representation of the density provided by the deformed atoms in molecules method (Rico, J. F.; Lo …
As this behavior has been long rationalized in terms of the basic concepts of empirical structural chemistry, a direct link between both app …
Polarized basis sets of Slater-type orbitals: H to Ne atoms.
Ema I, García De La Vega JM, Ramírez G, López R, Fernández Rico J, Meissner H, Paldus J. Ema I, et al. Among authors: ramirez g. J Comput Chem. 2003 May;24(7):859-68. doi: 10.1002/jcc.10227. J Comput Chem. 2003. PMID: 12692795
Translation of STO charge distributions.
Fernández Rico J, López R, Ema I, Ramírez G. Fernández Rico J, et al. Among authors: ramirez g. J Comput Chem. 2005 Jun;26(8):846-55. doi: 10.1002/jcc.20219. J Comput Chem. 2005. PMID: 15815990
1,065 results