Mosquera RA - Search Results

1

Theoretical study of the electronic structure of CnS (n=1-6) thiocumulenes.

Pérez-Juste I, Graña AM, Carballeira L, Mosquera RA. Pérez-Juste I, et al. Among authors: mosquera ra. J Chem Phys. 2004 Dec 1;121(21):10447-55. doi: 10.1063/1.1806414. J Chem Phys. 2004. PMID: 15549925

2

Revisiting the calculation of condensed Fukui functions using the quantum theory of atoms in molecules.

Otero N, Mandado M, Mosquera RA. Otero N, et al. Among authors: mosquera ra. J Chem Phys. 2007 Jun 21;126(23):234108. doi: 10.1063/1.2741263. J Chem Phys. 2007. PMID: 17600405

3

Electron density analysis on the protonation of nitriles.

López JL, Graña AM, Mosquera RA. López JL, et al. Among authors: mosquera ra. J Phys Chem A. 2009 Mar 19;113(11):2652-7. doi: 10.1021/jp811023x. J Phys Chem A. 2009. PMID: 19235999

4

A QTAIM-based energy partitioning for understanding the physical origin of conformational preferences: application to the Z effect in O=C-X-R and related units.

Ferro-Costas D, Otero N, Graña AM, Mosquera RA. Ferro-Costas D, et al. Among authors: mosquera ra. J Comput Chem. 2012 Dec 15;33(32):2533-43. doi: 10.1002/jcc.23090. Epub 2012 Aug 23. J Comput Chem. 2012. PMID: 22915376

5

Electronegativity estimator built on QTAIM-based domains of the bond electron density.

Ferro-Costas D, Pérez-Juste I, Mosquera RA. Ferro-Costas D, et al. Among authors: mosquera ra. J Comput Chem. 2014 May 15;35(13):978-85. doi: 10.1002/jcc.23574. Epub 2014 Mar 10. J Comput Chem. 2014. PMID: 24610731

6

Revisiting the carbonyl n → π* electronic excitation through topological eyes: expanding, enriching and enhancing the chemical language using electron number distribution functions and domain averaged Fermi holes.

Ferro-Costas D, Francisco E, Pendás ÁM, Mosquera RA. Ferro-Costas D, et al. Among authors: mosquera ra. Phys Chem Chem Phys. 2015 Oct 21;17(39):26059-71. doi: 10.1039/c5cp02847g. Phys Chem Chem Phys. 2015. PMID: 26168082

7

Do the neighboring residues in a polypeptide affect the electron distribution of an amino acid significantly? A quantitative study using the quantum theory of atoms in molecules (QTAIM).

Lorenzo L, Gonzalez Moa MJ, Mandado M, Mosquera RA. Lorenzo L, et al. Among authors: mosquera ra. J Chem Inf Model. 2006 Sep-Oct;46(5):2056-65. doi: 10.1021/ci600184t. J Chem Inf Model. 2006. PMID: 16995736

8

On the electronic origin of strain energy: QTAIM study of perfluorocycloalkanes.

Vila A, Mosquera RA. Vila A, et al. Among authors: mosquera ra. J Phys Chem A. 2006 Oct 19;110(41):11752-9. doi: 10.1021/jp061850p. J Phys Chem A. 2006. PMID: 17034169

9

Characterization of pericyclic reactions using multicenter electron delocalization analysis.

Mandado M, González-Moa MJ, Mosquera RA. Mandado M, et al. Among authors: mosquera ra. Chemphyschem. 2007 Apr 2;8(5):696-702. doi: 10.1002/cphc.200600682. Chemphyschem. 2007. PMID: 17335110

10

On the electronic structure of cocaine and its metabolites.

Rincón DA, Cordeiro MN, Mosquera RA. Rincón DA, et al. Among authors: mosquera ra. J Phys Chem A. 2009 Dec 17;113(50):13937-42. doi: 10.1021/jp9056048. J Phys Chem A. 2009. PMID: 19908877

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