Mosquera RA - Search Results

1

Hartree-Fock energy partitioning in terms of Hirshfeld atoms.

Mandado M, Van Alsenoy C, Geerlings P, De Proft F, Mosquera RA. Mandado M, et al. Among authors: mosquera ra. Chemphyschem. 2006 Jun 12;7(6):1294-305. doi: 10.1002/cphc.200500606. Chemphyschem. 2006. PMID: 16700090

2

Joint QTAIM and Hirshfeld study of the sigma and pi charge distribution and electron delocalization in carbonyl compounds: a comparative study with the resonance model.

Mandado M, Van Alsenoy C, Mosquera RA. Mandado M, et al. Among authors: mosquera ra. J Phys Chem A. 2005 Sep 29;109(38):8624-31. doi: 10.1021/jp051953s. J Phys Chem A. 2005. PMID: 16834262

3

Topological study of intramolecular hydrogen bonding in beta-hydroxyethylperoxy radical and beta-hydroxyethoxy radical along its dissociation pathway.

Mandado M, Mosquera RA, Van Alsenoy C. Mandado M, et al. Among authors: mosquera ra. Phys Chem Chem Phys. 2005 Sep 21;7(18):3290-6. doi: 10.1039/b507300f. Epub 2005 Aug 4. Phys Chem Chem Phys. 2005. PMID: 16240043

4

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

5

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

6

Interplay between hydrogen bond formation and multicenter pi-electron delocalization: intermolecular hydrogen bonds.

Lenain P, Mandado M, Mosquera RA, Bultinck P. Lenain P, et al. Among authors: mosquera ra. J Phys Chem A. 2008 Aug 28;112(34):7898-904. doi: 10.1021/jp804346y. Epub 2008 Aug 1. J Phys Chem A. 2008. PMID: 18671380

7

Interplay between hydrogen-bond formation and multicenter pi-electron delocalization: intramolecular hydrogen bonds.

Lenain P, Mandado M, Mosquera RA, Bultinck P. Lenain P, et al. Among authors: mosquera ra. J Phys Chem A. 2008 Oct 23;112(42):10689-96. doi: 10.1021/jp805084n. Epub 2008 Sep 27. J Phys Chem A. 2008. PMID: 18821741

8

Nucleophilicity of indole derivatives: activating and deactivating effects based on proton affinities and electron density properties.

Otero N, Mandado M, Mosquera RA. Otero N, et al. Among authors: mosquera ra. J Phys Chem A. 2007 Jun 28;111(25):5557-62. doi: 10.1021/jp0708953. Epub 2007 Jun 1. J Phys Chem A. 2007. PMID: 17539615

9

A computational study on the stacking interaction in quinhydrone.

Moa MJ, Mandado M, Mosquera RA. Moa MJ, et al. Among authors: mosquera ra. J Phys Chem A. 2007 Mar 15;111(10):1998-2001. doi: 10.1021/jp0661701. Epub 2007 Feb 20. J Phys Chem A. 2007. PMID: 17309243 Review.

10

QTAIM N-center delocalization indices as descriptors of aromaticity in mono and poly heterocycles.

Mandado M, González-Moa MJ, Mosquera RA. Mandado M, et al. Among authors: mosquera ra. J Comput Chem. 2007 Jan 15;28(1):127-36. doi: 10.1002/jcc.20468. J Comput Chem. 2007. PMID: 17063477

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