Alcoba DR - Search Results

1

Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands.

Alcoba DR, Oña OB, Massaccesi GE, Torre A, Lain L, Melo JI, Peralta JE, Oliva-Enrich JM. Alcoba DR, et al. Inorg Chem. 2018 Jul 2;57(13):7763-7769. doi: 10.1021/acs.inorgchem.8b00815. Epub 2018 Jun 12. Inorg Chem. 2018. PMID: 29894170

2

Energy decompositions according to physical space partitioning schemes.

Alcoba DR, Torre A, Lain L, Bochicchio RC. Alcoba DR, et al. J Chem Phys. 2005 Feb 15;122(7):074102. doi: 10.1063/1.1850906. J Chem Phys. 2005. PMID: 15743216

3

A study of the partitioning of the first-order reduced density matrix according to the theory of atoms in molecules.

Alcoba DR, Lain L, Torre A, Bochicchio RC. Alcoba DR, et al. J Chem Phys. 2005 Oct 8;123(14):144113. doi: 10.1063/1.2069927. J Chem Phys. 2005. PMID: 16238380

4

An orbital localization criterion based on the theory of "fuzzy" atoms.

Alcoba DR, Lain L, Torre A, Bochicchio RC. Alcoba DR, et al. J Comput Chem. 2006 Apr 15;27(5):596-608. doi: 10.1002/jcc.20373. J Comput Chem. 2006. PMID: 16470667

5

Determination of three-center bond indices from population analyses: a fuzzy atom treatment.

Torre A, Alcoba DR, Lain L, Bochicchio RC. Torre A, et al. Among authors: alcoba dr. J Phys Chem A. 2005 Jul 28;109(29):6587-91. doi: 10.1021/jp0520446. J Phys Chem A. 2005. PMID: 16834006

6

Decomposition of the first-order reduced density matrix: an isopycnic localization treatment.

Alcoba DR, Bochicchio RC, Torre A, Lain L. Alcoba DR, et al. J Phys Chem A. 2006 Jul 27;110(29):9254-60. doi: 10.1021/jp060593l. J Phys Chem A. 2006. PMID: 16854041

7

Energy decompositions according to physical space partitioning schemes: treatments of the density cumulant.

Alcoba DR, Torre A, Lain L, Bochicchio RC. Alcoba DR, et al. J Chem Phys. 2007 Sep 14;127(10):104110. doi: 10.1063/1.2772855. J Chem Phys. 2007. PMID: 17867740

8

Covalent bond orders revisited: the open-shell case.

Alcoba DR, Bochicchio RC, Lain L, Torre A. Alcoba DR, et al. Phys Chem Chem Phys. 2008 Sep 1;10(33):5144-6. doi: 10.1039/b806268d. Epub 2008 Jun 26. Phys Chem Chem Phys. 2008. PMID: 18701964

9

Determination of energies and electronic densities of functional groups according to partitionings in the physical space.

Alcoba DR, Oña O, Torre A, Lain L, Bochicchio RC. Alcoba DR, et al. J Phys Chem A. 2008 Oct 9;112(40):10023-8. doi: 10.1021/jp804225x. Epub 2008 Sep 11. J Phys Chem A. 2008. PMID: 18785693

10

Topology of the electron density in open-shell systems.

Lobayan RM, Alcoba DR, Bochicchio RC, Torre A, Lain L. Lobayan RM, et al. Among authors: alcoba dr. J Phys Chem A. 2010 Jan 21;114(2):1200-6. doi: 10.1021/jp909935j. J Phys Chem A. 2010. PMID: 19961165

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